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_4300146
_publ_contact_author
;
 Kenneth R. Poeppelmeier   
 Chemistry Department 
 Northwestern University
 2145 Sheridan Rd.
 Evanston, IL 60208-3113
 USA
;
_publ_contact_author_email       ' krp@nwu.edu '
_publ_contact_author_fax         ' (847) 491-7713 '
_publ_contact_author_phone       ' (847) 491-3505 '
_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_compound_source        CoO/Fe2O3/V2O5-flux
_chemical_formula_analytical     'Co4 Fe3.30 O24 V6 '
_chemical_formula_moiety         'Co4 Fe3.30 O24 V6 '
_chemical_formula_sum            'Co4 Fe3.3 O24 V6'
_chemical_formula_weight         1109.66
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Fri Feb 21 16:23:06 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.965(1)
_cell_length_b                   10.211(1)
_cell_length_c                   17.188(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.1
_cell_volume                     871.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/theta scans'
_diffrn_orient_matrix_UB_11      -0.00827
_diffrn_orient_matrix_UB_12      -0.02046
_diffrn_orient_matrix_UB_13      0.05684
_diffrn_orient_matrix_UB_21      0.02606
_diffrn_orient_matrix_UB_22      0.09484
_diffrn_orient_matrix_UB_23      0.01237
_diffrn_orient_matrix_UB_31      -0.19956
_diffrn_orient_matrix_UB_32      0.01326
_diffrn_orient_matrix_UB_33      -0.00072
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.18
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2246
_diffrn_reflns_theta_max         26.97
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.531
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    4.229
_exptl_crystal_description       needle
_exptl_crystal_F_000             1047.60
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.30
_refine_ls_extinction_coef       43.18579
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         867
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0338
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0417
_reflns_number_observed          867
_reflns_number_total             1239
_reflns_observed_criterion       3.00
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'Co4 Fe3.30 O24 V6 '
_cod_database_code               4300146