Site-Specific Vanadates Co4Fe3.33(VO4)6 and Mn3Fe4(VO4)6
Xiandong Wang; Douglas A. Vander Griend; Charlotte L. Stern; Kenneth R. Poeppelmeier; Inorganic Chemistry 39 (2000) 136–140; doi:10.1021/ic9909274

data_4300145
_publ_section_title
;
Site-Specific Vanadates Co4Fe3.33(VO4)6 and Mn3Fe4(VO4)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              136
_journal_page_last               140
_journal_paper_doi               10.1021/ic9909274
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'Fe4 Mn3 O24 V6 '
_chemical_formula_sum            'Fe4 Mn3 O24 V6'
_chemical_formula_weight         1077.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.56(1)
_cell_angle_beta                 105.58(2)
_cell_angle_gamma                102.35(1)
_cell_formula_units_Z            1
_cell_length_a                   6.703(2)
_cell_length_b                   8.137(1)
_cell_length_c                   9.801(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10.1
_cell_volume                     471.9(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-\q
_diffrn_orient_matrix_UB_11      -0.14699
_diffrn_orient_matrix_UB_12      0.01485
_diffrn_orient_matrix_UB_13      -0.01026
_diffrn_orient_matrix_UB_21      0.06227
_diffrn_orient_matrix_UB_22      0.13123
_diffrn_orient_matrix_UB_23      0.02154
_diffrn_orient_matrix_UB_31      -0.03190
_diffrn_orient_matrix_UB_32      -0.02328
_diffrn_orient_matrix_UB_33      -0.11036
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2899
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.836
_exptl_absorpt_correction_T_max  0.262
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    3.792
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             509.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.64
_refine_ls_extinction_coef       0.000052(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   4.933
_refine_ls_goodness_of_fit_obs   4.933
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         0.0002
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0526
_refine_ls_wR_factor_obs         0.0526
_reflns_number_observed          2527
_reflns_number_total             2752
_reflns_observed_criterion       >3.00\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'Fe4 Mn3 O24 V6 '
_cod_database_code               4300145