Tris(<i>N</i>,<i>N</i>-dimethylanilinium) hexabromidostannate(IV) bromide
Chouaib, Hassen; Kamoun, Slaheddine; Ayedi, Hassine Ferid; Acta Crystallographica Section E 69 (2013) m311–; doi:10.1107/S1600536813012403

data_2237972
_publ_section_title
;
 Tris(<i>N</i>,<i>N</i>-dimethylanilinium) hexabromidostannate(IV) bromide
;
_journal_coeditor_code           NK2205
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m311
_journal_paper_doi               10.1107/S1600536813012403
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C8 H12 N)3 [Sn Br6] Br'
_chemical_formula_moiety         '3(C8 H12 N +), Br6 Sn 2-, Br -'
_chemical_formula_sum            'C24 H36 Br7 N3 Sn'
_chemical_formula_weight         1044.62
_chemical_name_systematic
;
Tris(<i>N</i>,<i>N</i>-dimethylanilinium) hexabromidostannate(IV) bromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.451(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3408(6)
_cell_length_b                   9.1904(4)
_cell_length_c                   26.4029(12)
_cell_measurement_reflns_used    57951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.55
_cell_volume                     3473.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>WinGX</i>  (Farrugia, 2012) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27006
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.55
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.806
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      2.009
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       cube
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0200P)^2^+4.9952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                4555
_reflns_number_total             6112
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2205.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237972
_cod_database_fobs_code          2237972