Garnet-type Mn~3~Cr~2~(GeO~4~)~3~
Lipp, Christian; Strobel, Sabine; Lissner, Falk; Niewa, Rainer; Acta Crystallographica Section E 68 (2012) i35–; doi:10.1107/S1600536812016832

data_2234838
_publ_section_title
;
 Garnet-type Mn~3~Cr~2~(GeO~4~)~3~
;
_journal_coeditor_code           WM2621
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i35
_journal_paper_doi               10.1107/S1600536812016832
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Mn3 Cr2 (Ge O4)3'
_chemical_formula_moiety         'Cr2 Ge3 Mn3 O12'
_chemical_formula_structural     '(Mn 2+)3  (Cr 3+)2 (GeO4)3'
_chemical_formula_sum            'Cr2 Ge3 Mn3 O12'
_chemical_formula_weight         678.59
_chemical_name_common
'trimanganese(II) dichromium(III) tris(germanate)'
_chemical_name_systematic
;
Trimanganese(II) dichromium(III) tris[orthogermanate(IV)]
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0001(3)
_cell_length_b                   12.0001(3)
_cell_length_c                   12.0001(3)
_cell_measurement_reflns_used    6052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      0.41
_cell_volume                     1728.04(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7635
_diffrn_reflns_theta_full        33.10
_diffrn_reflns_theta_max         33.10
_diffrn_reflns_theta_min         4.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.013
_exptl_absorpt_correction_T_max  0.2007
_exptl_absorpt_correction_T_min  0.0625
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>HABITUS</i>; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    5.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated rhombic dodecahedron'
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.1753
_exptl_crystal_size_mid          0.1492
_exptl_crystal_size_min          0.0944
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.717
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0115P)^2^+25.1758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                265
_reflns_number_total             277
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2621.cif
_cod_data_source_block           i
_cod_database_code               2234838