Bis(2-methoxyanilinium) hexabromidostannate(IV) dihydrate
Chouaib, Hassen; Karoui, Sahel; Kamoun, Slaheddine; Michaud, Francois; Acta Crystallographica Section E 69 (2013) m678–m679; doi:10.1107/S1600536813031681

data_2238850
_publ_section_title
;
 Bis(2-methoxyanilinium) hexabromidostannate(IV) dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m678
_journal_page_last               m679
_journal_paper_doi               10.1107/S1600536813031681
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C7 H10 N O)2 [Sn Br6], 2H2 O'
_chemical_formula_moiety         '2(C7 H10 N O +), Br6 Sn 2-, 2(H2 O)'
_chemical_formula_sum            'C14 H24 Br6 N2 O4 Sn'
_chemical_formula_weight         882.50
_chemical_name_common            '(C7H10NO)2.SnBr6.2H2O '
_chemical_name_systematic
;
Bis(2-methoxyanilinium) hexabromidostannate(IV) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 103.680(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8728(7)
_cell_length_b                   13.4403(10)
_cell_length_c                   9.0695(6)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      3.59
_cell_volume                     1287.76(16)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2012)
;
_computing_molecular_graphics
;DIAMOND (Brandenburg <i>et al.</i>, 1999) and
 Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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  'Agilent Xcalibur (Sapphire2)'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7762
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.59
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.321
_exptl_absorpt_correction_T_max  0.371
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_meas      2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.443
_refine_ls_extinction_coef       0.0039(8)
_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   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0686P)^2^+18.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                1854
_reflns_number_total             2188
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5437.cif
_cod_data_source_block           I
_cod_original_cell_volume        1287.76(15)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2238850