Tripotassium hexahydrogen hexamolybdocobaltate(III) heptahydrate, K~3~[H~6~CoMo~6~O~24~]·7H~2~O
Lee, Uk; Joo, Hea-Chung; Kwon, Jae-Sam; Cho, Mi-Ae; Acta Crystallographica Section E 57 (2001) i112–i114; doi:10.1107/S1600536801019365

data_2200585
_publ_section_title
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 Tripotassium hexahydrogen hexamolybdocobaltate(III) heptahydrate,
 K~3~[H~6~CoMo~6~O~24~]&#x00B7;7H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i112
_journal_page_last               i114
_journal_paper_doi               10.1107/S1600536801019365
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'K3 [H6 Co Mo6 O24], 7H2 O'
_chemical_formula_moiety         'K3 (H6 Co Mo6 O24) (H2 O)7'
_chemical_formula_structural     'K3 (H6 Co Mo6 O24) (H2 O)7'
_chemical_formula_sum            'Co H20 K3 Mo6 O31'
_chemical_formula_weight         1268.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.557(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.461(4)
_cell_length_b                   11.295(2)
_cell_length_c                   11.394(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      9.6
_cell_volume                     2881.5(9)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Stoe Stadi-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     .71069
_diffrn_reflns_av_sigmaI/netI    .0239
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6611
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  .6685
_exptl_absorpt_correction_T_min  .5024
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .979
_refine_diff_density_min         -.689
_refine_ls_extinction_coef       .00144(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          .0416
_refine_ls_R_factor_gt           .0313
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^+11.8333P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0816
_reflns_number_gt                5649
_reflns_number_total             6611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H20 Co K3 Mo6 O31'
_cod_database_code               2200585
_cod_database_fobs_code          2200585