Crystal structure of cobalt molybdate hydrate CoMoO~4~·nH2O
Eda, Kazuo; Uno, Yuichi; Nagai, Noriko; Sotani, Noriyuki; Whittingham, M. Stanley; Journal of Solid State Chemistry 178 (2005) 2791–2797; doi:10.1016/j.jssc.2005.06.014

data_1101015
_publ_section_title
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 Crystal structure of cobalt molybdate hydrate CoMoO~4~&#x00B7;nH2O
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_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'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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