Manganese-rich natural Franklinite
Doriguetto, Antônio C.; Fernandes, Nelson G.; Acta Crystallographica Section C 55 (1999) 1751–1753; doi:10.1107/S0108270199010045

data_2009103
_publ_section_title
;
 Manganese-rich natural Franklinite
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1751
_journal_page_last               1753
_journal_paper_doi               10.1107/S0108270199010045
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(Zn0.65 Mn0.35) Fe2 O4'
_chemical_formula_moiety         'Zn0.68 Mn0.36 Fe1.96 O4'
_chemical_formula_structural     'Zn0.68 Mn0.36 Fe1.96 O4'
_chemical_formula_sum            'Fe1.96 Mn0.36 O4 Zn0.68'
_chemical_formula_weight         237.7
_chemical_name_common            Franklinite
_chemical_name_systematic
;
Zinc Iron Oxide
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4551(3)
_cell_length_b                   8.4551(3)
_cell_length_c                   8.4551(3)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      23.6
_cell_volume                     604.44(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'JANA'98 (Petricek & Dusek, 1998)'
_computing_structure_solution    'XS in SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q-2\q
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1393
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         56.76
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.94
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Flack & Vincent, 1978)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spherical
_exptl_crystal_F_000             898.88
_exptl_crystal_size_rad          0.06
_refine_diff_density_max         1.75
_refine_diff_density_min         -0.98
_refine_ls_extinction_coef       0.100(10)
_refine_ls_extinction_method
'Becker & Coppens (1974), type 1, Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.30
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.026
_reflns_number_gt                235
_reflns_number_total             236
_reflns_threshold_expression     I>0
_cod_data_source_file            br1249.cif
_cod_data_source_block           frank1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        604.44
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2009103