#------------------------------------------------------------------------------ #$Date: 2016-03-30 01:40:59 +0100 (Wed, 30 Mar 2016) $ #$Revision: 180584 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101015.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_1101015 loop_ _publ_author_name 'Eda, Kazuo' 'Uno, Yuichi' 'Nagai, Noriko' 'Sotani, Noriyuki' 'Whittingham, M. Stanley' _publ_section_title ; Crystal structure of cobalt molybdate hydrate CoMoO~4~·nH2O ; _journal_coden_ASTM JSSCBI _journal_issue 9 _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 2791 _journal_page_last 2797 _journal_paper_doi 10.1016/j.jssc.2005.06.014 _journal_volume 178 _journal_year 2005 _chemical_formula_moiety '2(Co2 H2 Mo2 O9), 0.5(H4 O2)' _chemical_formula_sum 'Co4 H6 Mo4 O19' _chemical_formula_weight 929.52 _chemical_name_common 'cobalt molybdate hydrate' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 76.617(3) _cell_angle_beta 84.188(7) _cell_angle_gamma 74.510(8) _cell_formula_units_Z 1 _cell_length_a 6.844(2) _cell_length_b 6.933(2) _cell_length_c 9.339(2) _cell_measurement_reflns_used 1600 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.081 _cell_measurement_theta_min 2.244 _cell_volume 415.1(2) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_sigmaI/netI 0.1135 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1569 _diffrn_reflns_theta_max 27.21 _diffrn_reflns_theta_min 2.24 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 6.912 _exptl_absorpt_correction_T_max 0.8195 _exptl_absorpt_correction_T_min 0.5356 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'program TWINABS' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 3.758 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 436 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 122 _refine_ls_number_reflns 1569 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.984 _refine_ls_R_factor_all 0.0888 _refine_ls_R_factor_gt 0.0683 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1634 _refine_ls_wR_factor_ref 0.1707 _reflns_number_gt 1129 _reflns_number_total 1569 _reflns_threshold_expression >2sigma(I) _cod_database_code 1101015 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.1543(3) 0.6464(3) 0.6992(2) 0.0113(5) Uani 1 1 d . . . Co2 Co 0.1962(3) 0.8287(3) 0.9727(2) 0.0092(5) Uani 1 1 d . . . Mo1 Mo 0.00589(17) 0.19354(18) 0.68448(14) 0.0111(4) Uani 1 1 d . . . Mo2 Mo 0.24821(17) 0.29425(17) 1.05221(14) 0.0090(4) Uani 1 1 d . . . O1 O 0.1447(14) -0.0726(14) 0.7476(11) 0.015(2) Uani 1 1 d . . . O2 O 0.1569(16) 0.3646(15) 0.6738(13) 0.021(2) Uani 1 1 d . . . O3 O -0.0826(16) 0.2211(15) 0.5125(13) 0.024(3) Uani 1 1 d . . . O4 O -0.2102(14) 0.2633(14) 0.8019(11) 0.015(2) Uani 1 1 d . . . O5 O 0.2054(15) 0.5470(15) 0.9301(12) 0.015(2) Uiso 1 1 d . . . O6 O 0.1284(15) 0.1361(14) 0.9831(12) 0.017(2) Uani 1 1 d . . . O7 O 0.1589(13) 0.3093(15) 1.2303(12) 0.018(2) Uani 1 1 d . . . O8 O 0.5048(13) 0.1891(15) 1.0582(12) 0.019(2) Uani 1 1 d . . . O9 O 0.4685(16) 0.5952(17) 0.6310(12) 0.025(3) Uani 1 1 d . . . O10 O -0.456(6) -0.016(6) 0.543(5) 0.081(13) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0121(10) 0.0093(10) 0.0133(11) -0.0044(8) 0.0018(8) -0.0034(8) Co2 0.0080(9) 0.0067(10) 0.0140(11) -0.0047(8) 0.0035(8) -0.0032(7) Mo1 0.0132(6) 0.0055(6) 0.0145(7) -0.0029(5) 0.0030(5) -0.0029(5) Mo2 0.0091(6) 0.0043(6) 0.0148(7) -0.0037(5) 0.0017(5) -0.0031(5) O1 0.013(5) 0.011(5) 0.019(6) -0.002(4) 0.000(4) -0.002(4) O2 0.029(6) 0.004(5) 0.028(6) -0.007(5) -0.001(5) 0.000(4) O3 0.027(6) 0.012(6) 0.032(7) -0.004(5) 0.000(5) -0.005(5) O4 0.015(5) 0.011(5) 0.020(6) -0.004(4) 0.002(4) -0.004(4) O6 0.016(5) 0.006(5) 0.028(7) -0.007(5) 0.010(5) 0.000(4) O7 0.008(5) 0.021(6) 0.026(6) -0.010(5) 0.009(4) -0.003(4) O8 0.006(5) 0.021(6) 0.029(7) -0.006(5) 0.011(4) -0.005(4) O9 0.018(6) 0.031(7) 0.022(7) -0.010(5) 0.013(5) -0.001(5) O10 0.08(3) 0.05(2) 0.11(4) 0.03(2) -0.03(2) -0.03(2)