A mixed transition metal molybdate, β-(Co~0.7~Fe~0.3~)MoO~4~
Ehrenberg, Helmut; Svoboda, Ingrid; Wiesmann, Marc; Weitzel, Hans; Acta Crystallographica Section C 55 (1999) 1383–1384; doi:10.1107/S0108270199007805

data_2008874
_publ_section_title
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 A mixed transition metal molybdate, \b-(Co~0.7~Fe~0.3~)MoO~4~
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1383
_journal_page_last               1384
_journal_paper_doi               10.1107/S0108270199007805
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Co0.7 Fe0.3 Mo O4'
_chemical_formula_weight         217.54
_chemical_name_systematic
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 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.221(3)
_cell_length_b                   9.275(3)
_cell_length_c                   7.024(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      16.69
_cell_measurement_theta_min      6.04
_cell_volume                     637.2(3)
_computing_cell_refinement       'CAD4 Diffractometer Control Software'
_computing_data_collection
'CAD4 Diffractometer Control Software (Nonius, 1993)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Nonius CAD4'
_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     0.71093
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2928
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.79
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    4.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.759
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.205
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.6794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.095
_refine_ls_wR_factor_obs         0.087
_reflns_number_total             1469
_cod_data_source_file            br1241.cif
_cod_data_source_block           wie11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.6794P] 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^)+(0.0407P)^2^+2.6794P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Co0.70Fe0.30 Mo O4'
_cod_database_code               2008874
_cod_database_fobs_code          2008874