Magnesium aluminium chromite
Santos, Joab S.; Doriguetto, Antônio C.; Fernandes, Nelson G.; Acta Crystallographica Section C 61 (2005) i27–i28; doi:10.1107/S0108270105000338

data_2014616
_publ_section_title
;
 Magnesium aluminium chromite
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i27
_journal_page_last               i28
_journal_paper_doi               10.1107/S0108270105000338
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Al0.41 Cr1.42 Fe0.65 Mg0.40 O4.00'
_chemical_formula_moiety         'Al0.41 Cr1.42 Fe0.65 Mg0.40 O4.00'
_chemical_formula_sum            'Al0.41 Cr1.42 Fe0.65 Mg0.4 O4'
_chemical_formula_weight         194.94
_chemical_name_common            'magnesium aluminum iron chromite'
_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'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.31058(5)
_cell_length_b                   8.31058(5)
_cell_length_c                   8.31058(5)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      20.00
_cell_volume                     573.976(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5083
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         56.35
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.668
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Lundgren, 1982)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.693
_refine_ls_extinction_coef       0.0152(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         220
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.395
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+0.6778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                219
_reflns_number_total             220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1063.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Al0.41 Cr1.42 Fe0.65 Mg0.40 O4.00'
_cod_database_code               2014616
_cod_database_fobs_code          2014616