#------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/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 CoMoO₄·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'
_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/[σ²(Fo²)+(0.1013P)²+0.0000P] where P=(Fo²+2Fc²)/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)
