############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section B. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section B, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_text _audit_creation_method 'IUCr checking CIFGEN version 1.4' _journal_date_recd_electronic 1994-06-09 _journal_date_accepted 1994-10-18 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1995 _journal_volume 51 _journal_issue 3 _journal_page_first 300 _journal_page_last 307 _journal_paper_category FA _journal_coeditor_code CR0484 loop_ _publ_author_name 'Marsh, R.E.' 'Bernal, I.' data_cr0484a _chemical_formula_moiety ? _chemical_formula_sum 'Al2 O4 Pb1' _chemical_formula_weight ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A m a 2' _symmetry_space_group_name_Hall 'A 2 -2a' _cell_length_a 8.458 _cell_length_b 9.234 _cell_length_c 5.070 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z 2 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb 0.2500 0.0299 0.0003 ? Al 0.0541(4) 0.6717(6) 0.0327(3) ? O(1) 0.0564(7) 0.1908(4) 0.1877(2) ? O(2) 0.0000(6) 0.5000(4) 0.14120(10) ? O(3) 0.2500(4) 0.6849(4) 0.1527(5) ? data_cr0484b _chemical_formula_moiety ? _chemical_formula_sum 'Ga2 O4 Pb1' _chemical_formula_weight ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A m a 2' _symmetry_space_group_name_Hall 'A 2 -2a' _cell_length_a 8.575 _cell_length_b 9.424 _cell_length_c 5.220 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z 2 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb 0.2500 0.0282 -0.00210(10) ? Ga 0.0524(6) 0.6726(2) -0.04030(10) ? O(1) 0.0595(12)* 0.1826(9) -0.1864(13) ? O(2) 0.0000(22) 0.5000(8) -0.1743(6) ? O(3) 0.2500(14) 0.6906(10) -0.1785(5) ? data_cr0484c _chemical_formula_moiety ? _chemical_formula_sum 'C45 H86 Br10 In4 N4 Ni6 O11' _chemical_formula_weight ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _cell_length_a 22.869 _cell_length_b 13.198 _cell_length_c 26.775 _cell_angle_alpha 90.0 _cell_angle_beta 107.96 _cell_angle_gamma 90.0 _cell_volume 7687.45 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv In(1) 0.10203(2) 0.65196(2) 0.57764(7) ? In(2) 0.11678(2) 0.38402(2) 0.58260(2) ? Br(1) 0.17084(4) 0.779710(10) 0.54992(2) ? Br(2) 0.19987(4) 0.53021(12) 0.64000(8) ? Br(3) 0.08930(4) 0.75828(14) 0.65516(2) ? Br(4) 0.20283(4) 0.28534(7) 0.56080(6) ? Br(5) 0.10862 0.27350(2) 0.66024(10) ? Ni(1) 0.07864(7) 0.50983(12) 0.501240(10) ? Ni(2) -0.00680(5) 0.63545 0.49636(6) ? Ni(3) 0.01930(10) 0.50656(6) 0.57081(11) ? CT(1) 0.0403(14) 0.6144(3) 0.4446(12) ? CT(2) 0.0509(9) 0.3886(4) 0.4513(3) ? OT(1) 0.0589(4) 0.6648(5) 0.41820(10) ? OT(2) 0.0750(4) 0.3383 0.4277 ? C(1) 0.1550(11) 0.5226(16) 0.4966(7) ? C(2) -0.0102(4) 0.7694(12) 0.4910(7) ? C(3) 0.03210(10) 0.5108(2) 0.63920(10) ? O(1) 0.2012(2) 0.5346(4) 0.4908(2) ? O(2) -0.0125 0.8553(2) 0.4871(3) ? O(3) 0.0354(6) 0.5110(6) 0.68270(10) ? N(1) 0.2251(5) 0.5205(6) 0.8104(4) ? N(3) 0.0984(4) 0.0073(2) 0.4007(4) ? C(111) 0.2952(8) 0.5248(8) 0.8245(6) ? C(112) 0.3196(4) 0.5120(12) 0.7777(4) ? C(121) 0.2012(4) 0.4236(2) 0.7794(8) ? C(122) 0.2248(4) 0.3253(8) 0.8087(6) ? C(131) 0.2106(4) 0.5246(4) 0.8606(4) ? C(132) 0.1435(7) 0.5183(5) 0.8556 ? C(141) 0.1960(12) 0.6083(5) 0.7744(8) ? C(142) 0.2122(5) 0.7125(8) 0.7978(4) ? C(311) 0.09860(10) 0.0344(9) 0.3467(13) ? C(312) 0.0800(5) 0.1375 0.3260(10) ? C(321) 0.1090(13) -0.1028(5) 0.4094 ? C(322) 0.1694(3) -0.14480(10) 0.4088(4) ? C(331) 0.0368(10) 0.0370(8) 0.4071(5) ? C(332) -0.0184 -0.0145(11) 0.3712 ? C(341) 0.1474 0.06950(10) 0.4398 ? C(342) 0.1574(14) 0.0454(4) 0.4959(12) ? O(900) 0.0000(2) 0.8688 0.2500(5) ? C(900) 0.0000(12) 0.7762 0.2500(4) ? C(901) 0.0532(13) 0.7222(6) 0.2853(6) ? data_cr0484d _chemical_formula_moiety ? _chemical_formula_sum 'H9.5 K2.5 O26 Pt1 W6' _chemical_formula_weight ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _cell_length_a 11.427 _cell_length_b 19.832 _cell_length_c 13.674 _cell_angle_alpha 89.99 _cell_angle_beta 101.36 _cell_angle_gamma 89.99 _cell_volume ? _cell_formula_units_Z 4 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pt 0.2121(2) 0.0 0.1502(2) ? W(1) 0.2328(2) 0.16740(10) 0.1521(2) ? W(6) 0.2328(2) 0.16740(10) 0.1521(2) ? W(2) 0.2142(2) 0.08590(10) -0.0562(2) ? W(4) 0.2142(2) 0.08590(10) -0.0562(2) ? W(3) 0.2455(2) 0.8080(10) 0.3670(2) ? W(5) 0.2455(2) 0.8080(10) 0.3670(2) ? K(1) -0.435(3) 0.0 0.363(2) ? K(2) -0.046(2) 0.2120(10) 0.295(2) ? K(4) -0.046(2) 0.2120(10) 0.295(2) ? K(3) 0.5 0.2320(10) 0.0 ? O(1) 0.133(3) 0.078(2) 0.203(2) ? O(4) 0.133(3) 0.078(2) 0.203(2) ? O(2) 0.120(5) 0.0 0.013(5) ? O(3) 0.301(3) 0.074(2) 0.101(2) ? O(6) 0.301(3) 0.074(2) 0.101(2) ? O(5) 0.312(4) 0.0 0.287(3) ? O(7) 0.292(4) 0.0 -0.077(3) ? O(8) 0.140(3) 0.149(2) 0.021(3) ? O(10) 0.140(3) 0.149(2) 0.021(3) ? O(9) 0.140(3) 0.149(2) 0.021(3) ? O(9) 0.165(5) 0.0 0.393(4) ? O(11) 0.316(3) 0.135(2) 0.282(3) ? O(12) 0.316(3) 0.135(2) 0.282(3) ? O(13) 0.332(4) 0.128(3) -0.091(3) ? O(15) 0.332(4) 0.128(3) -0.091(3) ? O(14) 0.346(5) 0.216(3) 0.127(4) ? O(20) 0.346(5) 0.216(3) 0.127(4) ? O(16) 0.099(4) 0.086(2) -0.166(3) ? O(18) 0.099(4) 0.086(2) -0.166(3) ? O(17) 0.136(5) 0.223(3) 0.193(4) ? O(23) 0.136(5) 0.223(3) 0.193(4) ? O(19) 0.142(6) 0.136(3) 0.400(4) ? O(22) 0.142(6) 0.136(3) 0.400(4) ? O(21) 0.366(4) 0.079(2) 0.469(3) ? O(24) 0.366(4) 0.079(2) 0.469(3) ? O(Aq1) 0.491(6) 0.0 0.144(5) ? O(Aq2) 0.0 0.046(6) 0.5 ? data_cr0484e _chemical_formula_moiety 'C14 H24 Cu1 N2 O7,2(H2 O)' _chemical_formula_sum 'C14 H26 Cu1 N2 O9' _chemical_formula_weight ? _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 43 21 2' _symmetry_space_group_name_Hall 'P 41n 2abw' _cell_length_a 7.2170(10) _cell_length_b 7.2170(10) _cell_length_c 34.553(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1800 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu .6917(2) .3083(2) .25 .0310(2) O(1) .5883(6) .6228(6) .27310(10) .0458(11) C(1) .3974(10) .6612(10) .2697(2) .054(2) C(2) .6655(13) .6460(11) .3102(2) .059(2) C(3) .8545(10) .5573(9) .3094(2) .0498(17) N .8437(6) .3560(6) .30060(10) .0329(11) C(4) 1.0327(9) .2860(12) .2939(2) .0523(19) C(5) 1.0417(9) .0909(11) .2792(2) .056(2) O(2) .8860(12) .0363(12) .2599(2) .055(3) C(6) .7500(10) .2516(10) .3318(2) .0447(17) C(7) .5725(9) .1607(9) .3190(2) .0387(14) O(3) .5335(5) .1635(6) .28340(10) .0417(9) O(4) .4783(7) .0817(7) .34420(10) .0602(12) O(W) .5768(12) .6425(10) .1155(2) .115(2) H(1a) .378(7) .817(9) .2730(10) 3.8(13) H(1b) .334(9) .606(8) .288(2) 3.9(16) H(2a) .579(11) .581(11) .329(2) 7.(2) H(2b) .673(11) .759(11) .316(2) 7.(2) H(3a) .921(8) .568(8) .333(2) 3.0(12) H(3b) .927(7) .632(7) .2860(10) 3.0(12) H(4a) 1.112(9) .290(9) .318(2) 4.9(15) H(4b) 1.084(8) .354(8) .277(2) 4.1(16) H(6a) .701(9) .358(9) .354(2) 5.3(15) H(6b) .821(9) .159(10) .343(2) 4.7(15) H(Wa) .711(19) .647(17) .119(4) 17.(5) H(Wb) .58(2) .78(2) .096(4) 18.(5) H(5a) .972 .010 .295 5.0 H(5b) 1.168 .054 .278 5.0 H(5c) 1.061 .011 .301 5.0 H(5d) 1.148 .078 .262 5.0 data_cr0484f _chemical_formula_moiety 'C6 H16 Co1 N4 O4,N O3' _chemical_formula_sum 'C6 H16 Co1 N5 O7' _chemical_formula_weight ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A m a 2' _symmetry_space_group_name_Hall 'A 2 -2a' _cell_length_a 12.717 _cell_length_b 12.206 _cell_length_c 7.717 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z 4 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Co .2500 .23090(10) .0 .0208(2) O(1) .2500 .3238(7) -.2007(11) .037(3) O(2) .2500 .1135(8) -.1629(14) .028(2) O(3) .2500 .3117(6) -.4847(17) .080(5) O(4) .2500 .0874(6) -.4499(8) .042(4) O(5) .5000 .5000 .019(3) .166(7) O(6) .4821(6) .4186(6) .2469(16) .130(3) N(1) .0964(3) .2207(4) .0082(16) .0305(10) N(2) .2500 .3581(8) .1543(14) .031(3) N(3) .2500 .1273(9) .1873(15) .024(3) N(5) .5000 .5000 .1741(12) .040(2) C(1) .0667(6) .1503(6) .1582(11) .0382(17) C(2) .1512(5) .0645(5) .1768(9) .0289(15) C(5) .2500 .2710(10) -.3436(14) .039(3) C(6) .2500 .1455(8) -.3211(14) .026(3) H(N1a) .0724 .1906 -.0908 3.0 H(N1b) .0686 .2879 .0212 3.0 H(C1a) .0007 .1164 .1374 3.0 H(C1b) .0627 .1933 .2607 3.0 H(C2a) .1518 .0171 .0792 3.0 H(C2b) .1408 .0226 .2792 3.0 H(N2a) .2500 .4199 .0907 5.0 H(N2b) .1922 .3564 .2216 5.0 H(N3) .2500 .1573 .2938 3.0 data_cr0484g _chemical_formula_moiety ? _chemical_formula_sum 'C6 H10 Cl2 N3 Ni1 O14' _chemical_formula_weight ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall ? _cell_length_a 25.735(6) _cell_length_b 11.124(3) _cell_length_c 11.461(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3281 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni(1) .3727(2) .2500 .8585(5) .0215(1) Ni(1') .1778(2) .2500 .0013(5) .208(1) O(1) .32130(10) .1227(2) .7781(2) .385(6) N(1) .4323(2) .2500 .7313(3) .291(9) N(2) .41380(10) .1044(3) .9227(2) .282(6) N(3) .3389(2) .2500 1.0258(3) .254(8) C(1) .4636(2) .1384(3) .7472(4) .402(9) C(2) .46650(10) .1005(3) .8728(4) .390(9) C(3) .4106(2) .1014(4) 1.0510(3) .368(8) C(4) .3560(2) .1375(4) 1.0853(3) .370(8) O(1') .23200(10) .1286(2) .0709(2) .290(5) N(1') .2022(2) .2500 -.1765(4) .267(9) N(2') .13380(10) .1032(3) -.0525(2) .285(6) N(3') .1268(2) .2500 .1437(3) .270(9) C(1') .1820(2) .1364(3) -.2303(3) .346(8) C(2') .1305(2) .1008(3) -.1797(3) .369(9) C(3') .08490(10) .1009(3) .0123(3) .368(8) C(4') .09540(10) .1376(3) .1375(3) .363(8) C(10) .24690(10) .1840(3) .3734(3) .277(8) C(12) .27310(10) .1845(3) .4860(3) .262(8) O(10) .23180(10) .1046(2) .3041(2) .400(7) O(12) .28920(10) .1057(2) .5553(2) .384(7) C1(1) .59700(10) .2500 1.03330(10) .411(3) O(3) .5848(2) .2500 .9134(4) .0720(17) O(4) .5496(2) .2500 1.0957(5) .1301(29) O(5) .6273(2) .1491(3) 1.0645(4) .0972(14) C1(1') .43760(10) .2500 .39030(10) .0560(4) O(3')b .3883(6) .2500 .414(2) .2268(102) O(4')b .4518(7) .1502(12) .3220(12) .1284(35) O(5')b .4707(6) .2500 .4845(10) .0822(39) O(3")c .3943(11) .183(3) .478(2) 6.0* O(4")c .4585(18) .133(4) .309(4) 6.0* O(5")c .4713(13) .301(4) .468(3) 6.0* O(6")c .4051(10) .316(2) .337(2) 6.0* H(N1) .4203 .2500 .6624 2.5 H(N2) .4002 .0388 .9005 2.5 H(N3) .3060 .2500 1.0252 2.5 H(N'1) .2350 .2500 -.1859 2.5 H(N'2) .1479 .0365 -.0360 2.5 H(N'3) .1422 .2500 .2092 2.5 H(1a) .4980 .1531 .7196 3.5 H(1b) .4484 .0756 .7030 3.5 H(2a) .4798 .0210 .8779 3.5 H(2b) .4886 .1537 .9148 3.5 H(3a) .4351 .1559 1.0836 3.5 H(3b) .4178 .0224 1.0784 3.5 H(4a) .3329 .0748 1.0655 3.5 H(4b) .3552 .1507 1.1675 3.5 H(1'a) .2063 .0744 -.2180 3.5 H(1'b) .1778 .1498 -.3122 3.5 H(2'a) .1043 .1552 -.2052 3.5 H(2'b) .1220 .0218 -.2049 3.5 H(3'a) .0708 .0223 .0106 3.5 H(3'b) .0610 .1557 -.0223 3.5 H(4') .0629 .1512 .1755 3.5 H(4'b) .1134 .0750 .1758 3.5 H(O1a) .3139 .1270 .7148 4.0 H(O1b) .3089 .0686 .8052 4.0 H(O'1a) .2369 .1334 .1355 4.0 H(O'1b) .2290 .0640 .0538 4.0 data_cr0484h _chemical_formula_moiety ? _chemical_formula_sum 'Ba2 H24 O28 P8 Pt2' _chemical_formula_weight ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _cell_length_a 9.5452(8) _cell_length_b 19.459(2) _cell_length_c 7.6611(8) _cell_angle_alpha 90 _cell_angle_beta 90.758(8) _cell_angle_gamma 90 _cell_volume 1422.8 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pt -.0252 .0166 .1847 ? Ba .4994 .1911 .2588 ? P(1) -.1635 -.0802 .2092 ? P(2) .1622 -.0498 .2772 ? P(3) .1174 .1132 .1599 ? P(4) -.2147 .0834 .0996 ? O(1) -.1289 -.1334 .0485 ? O(2) .2392 -.0824 .1090 ? O(11) -.3214 -.0718 .2100 ? O(12) -.1258 -.1275 .3702 ? O(21) .1350 -.1110 .3930 ? O(22) .2842 -.0086 .3670 ? O(31) .2650 .1103 .2275 ? O(32) .0506 .1820 .2300 ? O(41) -.2140 .1594 .1465 ? O(42) -.3629 .0566 .1635 ? O(91) .5072 .1700 -.1125 ? O(92) .3013 .2344 .5205 ? O(93) .6871 .2192 .5350 ? O(94) .4958 .0915 .5070 ? data_cr0484i _chemical_formula_moiety ? _chemical_formula_sum 'Ba3 P4 Sn2' _chemical_formula_weight ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _cell_length_a 7.886(4) _cell_length_b 19.278(8) _cell_length_c 7.869(4) _cell_angle_alpha 90 _cell_angle_beta 112.80(10) _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z 4 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba(1) .2982 .1884 .4328 ? Ba(3) .7694 .0614 .4559 ? Ba(5) .8178 .1947 -.0519 ? Sn(1) .3526 .1202 -.0876 ? Sn(2) .2252 .0058 .0513 ? P(1) .0272 .0571 .2128 ? P(3) .5349 .0714 .7232 ? P(5) .0657 .1788 .6954 ? P(6) .5602 .1894 .1875 ? data_cr0484j _chemical_formula_moiety 'C14 H13 Cu1 N3 O10,6H2 O1' _chemical_formula_sum 'C14 H25 Cu1 N3 O16' _chemical_formula_weight ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _cell_length_a 10.5930(10) _cell_length_b 12.4540(10) _cell_length_c 7.9230(10) _cell_angle_alpha 102.640(10) _cell_angle_beta 107.400(10) _cell_angle_gamma 83.680(10) _cell_volume ? _cell_formula_units_Z 2 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu .14074 .11608 -.12630 ? O(1) .2018 .1912 .3950 ? O(2) .6445 -.3568 .3722 ? O(5) -.0222 .4012 .2870 ? O(7) -.2592 -.4982 .1024 ? O(9) -.3724 .3710 -.2288 ? O(11) -.0096 .0230 -.2001 ? O(12) -.2098 .0132 -.1698 ? O(14) .0628 .2103 -.3490 ? O(15) -.0425 .3711 -.3912 ? O(110) .2936 -.4706 .4509 ? N(11) .0240 .2310 -.0145 ? N(12) .2500 .0078 -.2540 ? N(13) .3156 .1862 -.0118 ? C(11) -.1084 .0628 -.1440 ? C(12) -.1002 .1790 -.0332 ? C(13) .0015 .3282 -.1024 ? C(14) .0079 .2992 -.2967 ? C(15) .2056 -.0826 -.3770 ? C(16) .2870 -.1494 -.4682 ? C(17) .4158 -.1219 -.4340 ? C(18) .4630 -.0290 -.3074 ? C(19) .3761 .0351 -.2200 ? C(110) .4132 .1370 -.0814 ? C(111) .5388 .1775 -.0278 ? C(112) .5645 .2726 .1036 ? C(113) .4654 .3227 .1776 ? C(114) .3426 .2772 .1176 ? data_cr0484k _chemical_formula_moiety ? _chemical_formula_sum 'Cs6 O36 W11' _chemical_formula_weight ? _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R -3 c {hexagonal axes}' _symmetry_space_group_name_Hall '-R 3 2"c' _cell_length_a 7.261 _cell_length_b 7.261 _cell_length_c 110.58 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume ? _cell_formula_units_Z 6 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv W(1) .5306(2) .0 .75 .0109(3) W(2) .0 .0 .44461(2) .0109(3) W(3) .4865(2) .4805(2) .138380(10) .0127(2) Cs(1) .0 .0 .34300(3) .0302(6) Cs(2) .0 .0 .38338(3) .0319(5) Cs(3) .0 .0 .77106(3) .0269(5) O(1) .201(4) .422(3) .09918(14) 1.2(3)* O(2) .110(4) .247(3) .02735(15) 1.6(3)* O(3) .463(4) .914(3) .11939(14) 1.3(3)* O(4) .543(4) .062(3) .15346(15) 1.7(3)* O(5) .465(4) .913(2) .07949(12) 0.7(2)* O(6) .422(3) .197(4) .13361(13) 0.9(3)* data_cr0484ka _chemical_formula_moiety ? _chemical_formula_sum 'Cs6 O36 W11' _chemical_formula_weight ? _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R -3 cr {rhombohedral axes}' _symmetry_space_group_name_Hall '-P 3* 2n' _cell_length_a 37.097 _cell_length_b 37.097 _cell_length_c 37.097 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z 2 _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv W(1) .5306(2) .0 .75 .0109(3) W(2) .0 .0 .44461(2) .0109(3) W(3) .4865(2) .4805(2) .138380(10) .0127(2) Cs(1) .0 .0 .34300(3) .0302(6) Cs(2) .0 .0 .38338(3) .0319(5) Cs(3) .0 .0 .77106(3) .0269(5) O(1) .201(4) .422(3) .09918(14) 1.2(3)* O(2) .110(4) .247(3) .02735(15) 1.6(3)* O(3) .463(4) .914(3) .11939(14) 1.3(3)* O(4) .543(4) .062(3) .15346(15) 1.7(3)* O(5) .465(4) .913(2) .07949(12) 0.7(2)* O(6) .422(3) .197(4) .13361(13) 0.9(3)*