Barium manganese(II) selenostannate(IV), BaMnSnSe~4~
Assoud, Abdeljalil; Kuropatwa, Bryan A.; Kleinke, Holger; Acta Crystallographica Section E 67 (2011) i72–; doi:10.1107/S1600536811047283

data_2232928
_publ_section_title
;
 Barium manganese(II) selenostannate(IV), BaMnSnSe~4~
;
_journal_coeditor_code           RU2017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i72
_journal_paper_doi               10.1107/S1600536811047283
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ba Mn Sn Se4'
_chemical_formula_sum            'Ba Mn Se4 Sn'
_chemical_formula_weight         626.81
_chemical_name_systematic
;
Barium manganese(II) selenostannate(IV)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            32
_cell_length_a                   22.3143(10)
_cell_length_b                   22.7057(11)
_cell_length_c                   13.4523(6)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      1.98
_cell_volume                     6815.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18387
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    25.926
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8544
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.635
_refine_ls_abs_structure_details 'Flack (1983), <b>2823 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.044(12)
_refine_ls_extinction_coef       0.0000363(16)
_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   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+37.4914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                4800
_reflns_number_total             6703
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2017.cif
_cod_data_source_block           I
_cod_database_code               2232928
_cod_database_fobs_code          2232928