Tetrakis[(4-methoxycarbonyl)anilinium] hexachloridostannate(IV) dichloride
Xiao, Wenzhi; Xue, Ruiting; Yin, Yansheng; Acta Crystallographica Section E 67 (2011) m297–; doi:10.1107/S1600536811003692

data_2229344
_publ_section_title
;
 Tetrakis[(4-methoxycarbonyl)anilinium] hexachloridostannate(IV)
 dichloride
;
_journal_coeditor_code           CV5035
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m297
_journal_paper_doi               10.1107/S1600536811003692
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C8 H10 N O2)4 [Sn Cl6] Cl2'
_chemical_formula_moiety         '4(C8 H10 N O2 +), Cl6 Sn 2-, 2(Cl -)'
_chemical_formula_sum            'C32 H40 Cl8 N4 O8 Sn'
_chemical_formula_weight         1010.97
_chemical_name_systematic
;
Tetrakis[(4-methoxycarbonyl)anilinium] hexachloridostannate(IV) dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.424(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.748(3)
_cell_length_b                   7.1172(8)
_cell_length_c                   22.113(2)
_cell_measurement_reflns_used    4623
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.705
_cell_measurement_theta_min      2.721
_cell_volume                     4215.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10221
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.6165
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.435
_refine_ls_extinction_coef       0.00204(13)
_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   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0450P)^2^+5.2918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2969
_reflns_number_total             3719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229344
_cod_database_fobs_code          2229344