#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/64/2006463.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2006463 loop_ _publ_author_name 'Pingyun Feng' 'Xianhui Bu' 'Galen D. Stucky' _publ_section_title ; A Caesium Zinc Phosphate Constructed from Ladder-Like Four-Ring Chains ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1170 _journal_page_last 1173 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'Cs [Zn3 (H P O4)2 (P O4)]' _chemical_formula_sum 'Cs H2 O12 P3 Zn3' _chemical_formula_weight 615.95 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.7960(10) _cell_angle_beta 90.3150(10) _cell_angle_gamma 108.0780(10) _cell_formula_units_Z 2 _cell_length_a 5.1636(10) _cell_length_b 8.0324(10) _cell_length_c 14.8009(2) _cell_measurement_temperature 293(2) _cell_volume 580.16(2) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 3.526 _refine_ls_R_factor_obs .0384 _refine_ls_wR_factor_obs .0904 _[local]_cod_chemical_formula_sum_orig 'Cs [Zn3 (H P O4)2 (P O4)]' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2006463 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cs1 .0228(3) .0223(2) .0211(3) .0034(2) .0009(2) -.0001(2) Zn1 .0108(4) .0111(3) .0116(4) .0025(3) -.0002(3) .0000(3) Zn2 .0115(4) .0138(4) .0107(4) .0026(3) .0007(3) .0001(3) Zn3 .0105(4) .0120(4) .0121(4) .0026(3) -.0006(3) -.0005(3) P1 .0093(7) .0106(7) .0084(7) .0023(6) -.0007(6) -.0012(6) P2 .0100(8) .0127(7) .0086(8) .0022(6) -.0004(6) -.0008(6) P3 .0110(8) .0120(7) .0121(8) .0032(6) .0011(6) -.0019(6) O1 .023(3) .012(2) .011(2) .001(2) -.004(2) .002(2) O2 .009(2) .017(2) .014(2) .001(2) -.001(2) -.006(2) O3 .012(2) .021(2) .011(2) .009(2) .000(2) .000(2) O4 .012(2) .021(2) .014(2) .006(2) .002(2) .003(2) O5 .011(2) .023(2) .017(2) -.001(2) -.002(2) .005(2) O6 .015(2) .031(3) .020(3) .012(2) -.001(2) -.007(2) O7 .028(3) .011(2) .020(3) .003(2) .008(2) .001(2) O8 .013(2) .021(2) .017(2) -.001(2) .002(2) .006(2) O9 .016(2) .040(3) .012(2) .017(2) -.003(2) -.003(2) O10 .024(3) .011(2) .018(2) .001(2) -.006(2) -.001(2) O11 .025(3) .014(2) .022(3) .004(2) .004(2) -.005(2) O12 .017(2) .014(2) .019(2) .002(2) .004(2) -.007(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cs1 .22209(9) .91733(6) .25583(3) .0231(2) Uani d . 1 . Cs Zn1 .48520(15) .41967(9) .13923(5) .0114(2) Uani d . 1 . Zn Zn2 -.12889(15) .15478(9) .42969(5) .0124(2) Uani d . 1 . Zn Zn3 -.12044(15) .17928(9) .04539(5) .0119(2) Uani d . 1 . Zn P1 .6347(3) .7802(2) .06476(11) .0098(3) Uani d . 1 . P P2 -.0578(3) .3348(2) .24729(11) .0109(3) Uani d . 1 . P P3 -.3993(3) -.2472(2) .45939(11) .0120(3) Uani d . 1 . P O1 .6329(10) .6679(6) .1423(3) .0163(10) Uani d . 1 . O O2 .2734(9) .3030(6) .0252(3) .0145(9) Uani d . 1 . O O3 .7780(9) .3135(6) .1557(3) .0141(9) Uani d . 1 . O O4 .2241(9) .3237(6) .2283(3) .0154(9) Uani d . 1 . O O5 .2655(9) .2652(6) .4509(3) .0180(10) Uani d . 1 . O O6 -.3182(10) .2339(7) .5277(3) .0216(11) Uani d . 1 . O O7 -.2142(10) -.1021(6) .4103(3) .0203(11) Uani d . 1 . O O8 -.2138(9) .2018(6) .3086(3) .0182(10) Uani d . 1 . O O9 -.3553(10) .2012(7) -.0486(3) .0212(11) Uani d . 1 . O O10 -.1437(10) -.0415(6) .0902(3) .0188(10) Uani d . 1 . O O11 -.0249(10) .5269(6) .2931(3) .0208(11) Uani d . 1 . O O12 -.4284(9) -.4225(6) .3930(3) .0178(10) Uani d . 1 . O loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cs1 O11 . 3.105(5) y Cs1 O8 1_665 3.130(5) y Cs1 O10 1_565 3.192(5) y Cs1 O7 1_565 3.200(5) y Cs1 O9 2_565 3.260(5) y Cs1 O4 1_565 3.327(5) y Cs1 O1 1_455 3.402(5) y Cs1 O6 2_566 3.623(5) y Cs1 O1 . 3.652(5) y Cs1 O8 1_565 3.708(5) y Cs1 O7 1_665 3.742(5) y Cs1 O5 1_565 3.764(5) y Zn1 O1 . 1.896(4) y Zn1 O4 . 1.931(5) y Zn1 O3 . 1.977(4) y Zn1 O2 . 1.986(4) y Zn1 Cs1 1_545 4.3743(9) ? Zn2 O6 . 1.918(5) y Zn2 O8 . 1.943(5) y Zn2 O7 . 1.962(5) y Zn2 O5 . 1.962(5) y Zn2 Cs1 1_545 3.8405(8) ? Zn2 Cs1 1_445 4.0544(9) ? Zn3 O9 . 1.897(5) y Zn3 O10 . 1.924(5) y Zn3 O2 . 2.006(4) y Zn3 O3 1_455 2.027(4) y Zn3 Cs1 2_565 4.4471(9) ? P1 O9 2_565 1.516(5) y P1 O1 . 1.528(5) y P1 O10 1_665 1.540(5) y P1 O2 2_665 1.572(4) y P1 Cs1 1_655 3.951(2) ? P2 O8 . 1.512(5) y P2 O4 . 1.512(4) y P2 O3 1_455 1.561(5) y P2 O11 . 1.579(5) y P2 Cs1 1_545 4.055(2) ? P2 Cs1 1_445 4.176(2) ? P3 O6 2_456 1.507(5) y P3 O7 . 1.512(5) y P3 O5 2_556 1.534(5) y P3 O12 . 1.600(5) y P3 Cs1 1_445 4.122(2) ? O1 Cs1 1_655 3.402(5) ? O2 P1 2_665 1.572(4) ? O3 P2 1_655 1.561(5) ? O3 Zn3 1_655 2.027(4) ? O4 Cs1 1_545 3.327(5) ? O5 P3 2_556 1.534(5) ? O5 Cs1 1_545 3.764(5) ? O6 P3 2_456 1.507(5) ? O6 Cs1 2_566 3.623(5) ? O7 Cs1 1_545 3.200(5) ? O7 Cs1 1_445 3.742(5) ? O8 Cs1 1_445 3.130(5) ? O8 Cs1 1_545 3.708(5) ? O9 P1 2_565 1.516(5) ? O9 Cs1 2_565 3.260(5) ? O10 P1 1_445 1.540(5) ? O10 Cs1 1_545 3.192(5) ?