X-ray powder refinement of a natural garnet from Diamantina, Minas Gerais, Brazil
Resende, Jackson Antônio Lamounier Camargos; Fernandes, Nelson G.; Acta Crystallographica, Section E 61 (2005) i265–i267; doi:10.1107/S1600536805035695

data_2207682
_publ_section_title
;
X-ray powder refinement of a natural garnet from Diamantina, Minas Gerais,
Brazil
;
_journal_coeditor_code           WM6106
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i265
_journal_page_last               i267
_journal_paper_doi               10.1107/S1600536805035695
_journal_volume                  61
_journal_year                    2005
_chemical_compound_source        'Diamantina, Minas Gerais, Brazil'
_chemical_formula_iupac          'Ca3 Al1.338 Fe0.662 Si3 O12'
_chemical_formula_moiety         'Ca3 Al1.338 Fe0.662 Si3 O12'
_chemical_formula_sum            'Al1.338 Ca3 Fe0.662 O12 Si3'
_chemical_formula_weight         469.559
_chemical_name_common            grossular-andradite
_chemical_name_mineral           Grossular
_chemical_name_systematic
;
magnesium aluminium silicon calcium titanium manganese iron dodecaoxide
;
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.9220(10)
_cell_length_b                   11.9220(10)
_cell_length_c                   11.9220(10)
_cell_measurement_temperature    293.0(10)
_cell_volume                     1694.5(2)
_computing_cell_refinement       'CELREF V3 (Laugier & Bochu, 2002)'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_data_reduction        'please supply'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'enCiFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement
'GSAS (Larson & Von Dreele, 2000) and EXPGUI (Toby, 2001)'
_computing_structure_solution    'JANA2000 (Petricek & Dusek, 2000)'
_database_code_amcsd             0010465
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_measurement_method       step
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    32.087
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_process_details
;
No correction was applied.
;
_exptl_crystal_density_diffrn    3.681
_exptl_crystal_F_000             1860.8
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    7
_refine_ls_number_parameters     49
_refine_ls_number_reflns         185
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/\s~i~^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wm6106.cif
_cod_database_code               2207682