Bis[4-(dimethylamino)pyridinium] tetrabromidobis(4-chlorophenyl)stannate(IV)‒4-bromochlorobenzene (1/1)
Lee, See Mun; Lo, Kong Mun; Mohd Ali, Hapipah; Robinson, Ward T.; Acta Crystallographica Section E 65 (2009) m1039–; doi:10.1107/S1600536809030232

data_2223091
_publ_section_title
;
 Bis[4-(dimethylamino)pyridinium]
 tetrabromidobis(4-chlorophenyl)stannate(IV)--4-bromochlorobenzene
 (1/1)
;
_journal_coeditor_code           HG2523
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1039
_journal_paper_doi               10.1107/S1600536809030232
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C7 H11 N2)2 [Sn Br4 (C6 H4 Cl1)2], C6 H4 Br Cl'
_chemical_formula_moiety
'2(C7 H11 N2 +), C12 H8 Br4 Cl2 Sn 2-, C6 H4 Br Cl'
_chemical_formula_sum            'C32 H34 Br5 Cl3 N4 Sn'
_chemical_formula_weight         1099.22
_chemical_name_systematic
;
Bis[4-(dimethylamino)pyridinium]
tetrabromidobis(4-chlorophenyl)stannate(IV)--4-bromochlorobenzene (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.16(3)
_cell_angle_beta                 93.38(3)
_cell_angle_gamma                92.85(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7692(18)
_cell_length_b                   10.128(2)
_cell_length_c                   11.407(2)
_cell_measurement_reflns_used    6036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.16
_cell_volume                     940.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    6.233
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0323P)^2^+0.8768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                3919
_reflns_number_total             4265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2523.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        940.4(3)
_cod_database_code               2223091
_cod_database_fobs_code          2223091