#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008294.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008294 loop_ _publ_author_name 'Enjalbert, Ren\'ee' 'Guinneton, Fr\'ed\'eric' 'Galy, Jean' _publ_section_title ; Cs~2~Mo~3~O~10~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 273 _journal_page_last 276 _journal_volume 55 _journal_year 1999 _chemical_formula_structural 'Cs2 Mo3 O10' _chemical_formula_sum 'Cs2 Mo3 O10' _chemical_formula_weight 713.64 _chemical_name_systematic ' dicesium trimolybdate' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 97.740(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.4650(10) _cell_length_b 8.3997(4) _cell_length_c 9.4614(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.23 _cell_measurement_theta_min 5.89 _cell_volume 1139.10(11) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1993)' _computing_data_reduction 'CADAK (Savariault, 1991)' _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_publication_material SHELXL96 _computing_structure_refinement 'SHELXL96 (Sheldrick, 1996)' _computing_structure_solution 'SHELXS96 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0206 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2452 _diffrn_reflns_theta_max 34.88 _diffrn_reflns_theta_min 2.81 _diffrn_standards_decay_% 0.2 _diffrn_standards_interval_count 250 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 9.581 _exptl_absorpt_correction_T_max 0.608 _exptl_absorpt_correction_T_min 0.374 _exptl_absorpt_correction_type '\y scan (North et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.161 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.225 _exptl_crystal_size_mid 0.095 _exptl_crystal_size_min 0.052 _refine_diff_density_max '2.23 e \%A^-3^ (0.78\%A from Cs)' _refine_diff_density_min '-1.50 e \%A^-3^ (0.71\%A from Mo2)' _refine_ls_extinction_coef 0.00043(9) _refine_ls_extinction_method SHELXL96 _refine_ls_goodness_of_fit_all 1.079 _refine_ls_goodness_of_fit_obs 1.165 _refine_ls_matrix_type full _refine_ls_number_parameters 70 _refine_ls_number_reflns 2452 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.079 _refine_ls_restrained_S_obs 1.165 _refine_ls_R_factor_all 0.042 _refine_ls_R_factor_obs 0.028 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^+6.8260P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.079 _refine_ls_wR_factor_obs 0.075 _reflns_number_observed 1940 _reflns_number_total 2452 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file sk1225.cif _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2008294 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 Mo1 0.5 0.23042(5) 0.25 0.01704(9) Uani d S 1 . Mo Mo2 0.39525(2) 0.43035(4) 0.47440(3) 0.01693(8) Uani d . 1 . Mo Cs 0.17805(2) 0.42166(3) 0.16034(3) 0.02644(8) Uani d . 1 . Cs O1 0.4529(3) 0.1018(4) 0.1209(4) 0.0345(7) Uani d . 1 . O O2 0.3816(2) 0.2889(3) 0.3144(3) 0.0220(5) Uani d . 1 . O O3 0.5233(2) 0.4284(4) 0.4038(4) 0.0296(7) Uani d . 1 . O O4 0.3606(3) 0.3105(5) 0.6032(4) 0.0384(8) Uani d . 1 . O O5 0.3065(2) 0.5617(4) 0.4209(4) 0.0308(7) Uani d . 1 . O 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 Mo1 0.01758(17) 0.01855(18) 0.01533(17) 0.000 0.00345(13) 0.000 Mo2 0.01488(12) 0.02045(14) 0.01617(13) -0.00249(10) 0.00470(9) -0.00161(10) Cs 0.02768(13) 0.02915(14) 0.02295(12) 0.00218(9) 0.00508(9) -0.00131(9) O1 0.0345(17) 0.0409(19) 0.0280(16) -0.0097(14) 0.0039(13) -0.0143(14) O2 0.0162(10) 0.0257(13) 0.0243(12) -0.0027(9) 0.0036(9) -0.0058(10) O3 0.0210(13) 0.0397(17) 0.0299(15) -0.0093(12) 0.0099(11) -0.0188(13) O4 0.050(2) 0.0422(19) 0.0247(15) -0.0165(17) 0.0111(14) 0.0080(14) O5 0.0243(14) 0.0341(16) 0.0337(16) 0.0072(12) 0.0030(12) -0.0043(13) 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 Mo1 O1 . 1.703(3) yes Mo1 O1 2_655 1.703(3) yes Mo1 O2 2_655 1.956(3) no Mo1 O2 . 1.956(3) yes Mo1 O3 . 2.206(3) yes Mo1 O3 2_655 2.206(3) no Mo1 Cs 4_545 3.8297(4) ? Mo1 Cs 3_545 3.8298(4) ? Mo2 O4 . 1.707(3) yes Mo2 O5 . 1.716(3) yes Mo2 O2 . 1.914(3) yes Mo2 O3 5_666 1.938(3) yes Mo2 O3 . 2.052(3) yes Mo2 Cs 6_566 3.9999(5) ? Mo2 Cs . 4.0238(6) ? Mo2 Cs 4 4.4064(5) ? Cs O1 7 3.058(4) yes Cs O4 7_556 3.076(3) yes Cs O5 . 3.112(4) yes Cs O5 6_565 3.121(4) yes Cs O5 4_545 3.135(4) yes Cs O2 4 3.220(3) yes Cs O2 . 3.299(3) yes Cs O1 4 3.349(4) yes Cs O1 3_455 3.565(4) yes Cs O4 6_565 3.566(4) yes Cs Mo1 3_455 3.8297(4) ? Cs Mo2 6_565 4.0000(5) ? O1 Cs 7 3.058(4) ? O1 Cs 4_545 3.349(4) ? O1 Cs 3_545 3.565(4) ? O2 Cs 4_545 3.220(3) ? O3 Mo2 5_666 1.938(3) ? O4 Cs 7_556 3.076(3) ? O4 Cs 6_566 3.566(4) ? O5 Cs 6_566 3.121(4) ? O5 Cs 4 3.135(4) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Mo1 O1 . 2_655 101.2(3) yes O1 Mo1 O2 . 2_655 102.63(15) yes O1 Mo1 O2 2_655 2_655 95.74(15) no O1 Mo1 O2 . . 95.74(15) yes O1 Mo1 O2 2_655 . 102.63(15) yes O2 Mo1 O2 2_655 . 150.92(17) yes O1 Mo1 O3 . . 164.27(16) yes O1 Mo1 O3 2_655 . 89.70(16) yes O2 Mo1 O3 2_655 . 87.34(12) yes O2 Mo1 O3 . . 70.60(11) yes O1 Mo1 O3 . 2_655 89.70(16) no O1 Mo1 O3 2_655 2_655 164.27(16) no O2 Mo1 O3 2_655 2_655 70.60(11) no O2 Mo1 O3 . 2_655 87.34(12) no O3 Mo1 O3 . 2_655 82.1(2) yes O1 Mo1 Cs . 4_545 60.85(12) ? O1 Mo1 Cs 2_655 4_545 68.13(13) ? O2 Mo1 Cs 2_655 4_545 151.89(9) ? O2 Mo1 Cs . 4_545 57.17(8) ? O3 Mo1 Cs . 4_545 114.35(8) ? O3 Mo1 Cs 2_655 4_545 127.53(8) ? O1 Mo1 Cs . 3_545 68.13(13) ? O1 Mo1 Cs 2_655 3_545 60.85(12) ? O2 Mo1 Cs 2_655 3_545 57.17(8) ? O2 Mo1 Cs . 3_545 151.89(9) ? O3 Mo1 Cs . 3_545 127.53(8) ? O3 Mo1 Cs 2_655 3_545 114.35(8) ? Cs Mo1 Cs 4_545 3_545 94.751(14) ? O4 Mo2 O5 . . 108.07(19) yes O4 Mo2 O2 . . 100.93(16) yes O5 Mo2 O2 . . 99.94(15) yes O4 Mo2 O3 . 5_666 98.61(17) yes O5 Mo2 O3 . 5_666 98.76(16) yes O2 Mo2 O3 . 5_666 147.13(12) yes O4 Mo2 O3 . . 126.32(19) yes O5 Mo2 O3 . . 125.51(16) yes O2 Mo2 O3 . . 74.86(12) yes O3 Mo2 O3 5_666 . 72.27(13) yes O4 Mo2 Cs . 6_566 63.00(15) ? O5 Mo2 Cs . 6_566 47.90(12) ? O2 Mo2 Cs . 6_566 122.52(8) ? O3 Mo2 Cs 5_666 6_566 89.93(9) ? O3 Mo2 Cs . 6_566 160.48(9) ? O4 Mo2 Cs . . 103.97(14) ? O5 Mo2 Cs . . 46.80(12) ? O2 Mo2 Cs . . 54.38(9) ? O3 Mo2 Cs 5_666 . 143.30(11) ? O3 Mo2 Cs . . 114.12(10) ? Cs Mo2 Cs 6_566 . 75.464(8) ? O4 Mo2 Cs . 4 132.58(15) ? O5 Mo2 Cs . 4 34.04(12) ? O2 Mo2 Cs . 4 110.95(9) ? O3 Mo2 Cs 5_666 4 72.68(11) ? O3 Mo2 Cs . 4 96.06(10) ? Cs Mo2 Cs 6_566 4 70.342(8) ? Cs Mo2 Cs . 4 70.721(7) ? O1 Cs O4 7 7_556 116.12(10) ? O1 Cs O5 7 . 161.40(9) ? O4 Cs O5 7_556 . 79.11(10) ? O1 Cs O5 7 6_565 74.38(9) ? O4 Cs O5 7_556 6_565 137.81(10) ? O5 Cs O5 . 6_565 101.98(9) ? O1 Cs O5 7 4_545 77.33(9) ? O4 Cs O5 7_556 4_545 65.97(10) ? O5 Cs O5 . 4_545 120.28(8) ? O5 Cs O5 6_565 4_545 78.24(9) ? O1 Cs O2 7 4 89.17(9) ? O4 Cs O2 7_556 4 118.45(9) ? O5 Cs O2 . 4 73.53(8) ? O5 Cs O2 6_565 4 101.70(8) ? O5 Cs O2 4_545 4 166.05(8) ? O1 Cs O2 7 . 140.72(9) ? O4 Cs O2 7_556 . 72.74(9) ? O5 Cs O2 . . 51.35(8) ? O5 Cs O2 6_565 . 75.66(8) ? O5 Cs O2 4_545 . 72.15(8) ? O2 Cs O2 4 . 121.55(7) ? O1 Cs O1 7 4 103.37(11) ? O4 Cs O1 7_556 4 70.33(10) ? O5 Cs O1 . 4 70.54(9) ? O5 Cs O1 6_565 4 150.46(9) ? O5 Cs O1 4_545 4 130.69(9) ? O2 Cs O1 4 4 48.84(8) ? O2 Cs O1 . 4 115.17(8) ? O1 Cs O1 7 3_455 59.08(10) ? O4 Cs O1 7_556 3_455 95.28(10) ? O5 Cs O1 . 3_455 111.24(8) ? O5 Cs O1 6_565 3_455 122.01(9) ? O5 Cs O1 4_545 3_455 118.54(8) ? O2 Cs O1 4 3_455 49.54(7) ? O2 Cs O1 . 3_455 159.76(7) ? O1 Cs O1 4 3_455 44.61(11) ? O1 Cs O4 7 6_565 107.05(9) ? O4 Cs O4 7_556 6_565 136.17(4) ? O5 Cs O4 . 6_565 60.40(9) ? O5 Cs O4 6_565 6_565 48.39(8) ? O5 Cs O4 4_545 6_565 119.52(8) ? O2 Cs O4 4 6_565 67.57(7) ? O2 Cs O4 . 6_565 69.21(8) ? O1 Cs O4 4 6_565 107.51(8) ? O1 Cs O4 3_455 6_565 113.66(8) ? O1 Cs Mo1 7 3_455 83.12(7) ? O4 Cs Mo1 7_556 3_455 94.28(8) ? O5 Cs Mo1 . 3_455 85.20(6) ? O5 Cs Mo1 6_565 3_455 127.91(6) ? O5 Cs Mo1 4_545 3_455 141.22(6) ? O2 Cs Mo1 4 3_455 30.68(5) ? O2 Cs Mo1 . 3_455 135.89(5) ? O1 Cs Mo1 4 3_455 26.36(5) ? O1 Cs Mo1 3_455 3_455 26.31(5) ? O4 Cs Mo1 6_565 3_455 98.06(6) ? O1 Cs Mo2 7 6_565 93.92(7) ? O4 Cs Mo2 7_556 6_565 138.38(8) ? O5 Cs Mo2 . 6_565 79.06(7) ? O5 Cs Mo2 6_565 6_565 24.08(6) ? O5 Cs Mo2 4_545 6_565 96.08(6) ? O2 Cs Mo2 4 6_565 88.24(5) ? O2 Cs Mo2 . 6_565 65.93(5) ? O1 Cs Mo2 4 6_565 132.42(7) ? O1 Cs Mo2 3_455 6_565 125.65(6) ? O4 Cs Mo2 6_565 6_565 25.24(5) ? Mo1 Cs Mo2 3_455 6_565 118.584(11) ? Mo1 O1 Cs . 7 143.7(2) ? Mo1 O1 Cs . 4_545 92.78(14) ? Cs O1 Cs 7 4_545 99.97(10) ? Mo1 O1 Cs . 3_545 85.56(14) ? Cs O1 Cs 7 3_545 120.92(10) ? Cs O1 Cs 4_545 3_545 109.18(11) ? Mo2 O2 Mo1 . . 113.64(13) ? Mo2 O2 Cs . 4_545 122.41(13) ? Mo1 O2 Cs . 4_545 92.14(10) ? Mo2 O2 Cs . . 97.48(10) ? Mo1 O2 Cs . . 135.58(13) ? Cs O2 Cs 4_545 . 97.15(7) ? Mo2 O3 Mo2 5_666 . 107.73(13) ? Mo2 O3 Mo1 5_666 . 151.68(16) ? Mo2 O3 Mo1 . . 98.98(12) ? Mo2 O4 Cs . 7_556 173.2(2) ? Mo2 O4 Cs . 6_566 91.76(16) ? Cs O4 Cs 7_556 6_566 94.51(10) ? Mo2 O5 Cs . . 109.50(15) ? Mo2 O5 Cs . 6_566 108.03(16) ? Cs O5 Cs . 6_566 103.97(10) ? Mo2 O5 Cs . 4 128.12(17) ? Cs O5 Cs . 4 103.00(10) ? Cs O5 Cs 6_566 4 101.76(9) ?