Hexaaquagallium Hexahydrogenhexamolybdocobaltate(III) Decahydrate
Panneerselvam, K.; Soriano-García, M.; Holguin-Quiñones, S.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 1605–1607; doi:10.1107/S0108270195017161

data_2005075
_publ_section_title
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 Hexaaquagallium Hexahydrogenhexamolybdocobaltate(III) Decahydrate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1605
_journal_page_last               1607
_journal_paper_doi               10.1107/S0108270195017161
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Ga (H2 O)6 ][Co (O H)6 Mo6 O18 ],10H2 O'
_chemical_formula_sum            'Co Ga H38 Mo6 O40'
_chemical_formula_weight         1382.59
_chemical_name_systematic
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 Gallium Hexamolybdocobaltate (III)-water (1:16)
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                101.25(4)
_cell_angle_beta                 96.960(10)
_cell_angle_gamma                102.06(4)
_cell_formula_units_Z            1
_cell_length_a                   6.891(2)
_cell_length_b                   11.412(6)
_cell_length_c                   11.780(4)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.673
_cell_measurement_theta_min      5.258
_cell_volume                     875.8(6)
_computing_cell_refinement       'P4, XSCANS (Siemens, 1994)'
_computing_data_collection       'P4 (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'SHELXL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3755
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  0.1947
_exptl_absorpt_correction_T_min  0.1310
_exptl_absorpt_correction_type
' semi-empirical from 15 psi scans   (North, Phillips \& Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_meas      2.638
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.936
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    'included in the structure factor calculations'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/esd_max         -0.018
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+5.7695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0995
_refine_ls_wR_factor_obs         0.0981
_reflns_number_observed          2715
_reflns_number_total             2980
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1334.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+5.7695P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+5.7695P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H38 Co Ga Mo6 O40'
_cod_database_code               2005075