Bis(benzylammonium) hexachlorotin(IV)
Rademeyer, Melanie; Acta Crystallographica Section C 60 (2004) m55–m56; doi:10.1107/S0108270103028270

data_2013750
_publ_section_title
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 Bis(benzylammonium) hexachlorotin(IV)
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m55
_journal_page_last               m56
_journal_paper_doi               10.1107/S0108270103028270
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C7 H10 N1)2 [Sn Cl6]'
_chemical_formula_moiety         '2C7 H10 N + , Cl6 Sn 2-'
_chemical_formula_sum            'C14 H20 Cl6 N2 Sn'
_chemical_formula_weight         547.71
_chemical_name_systematic
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bis(benzylammonium) hexachlorotin(IV)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.612(2)
_cell_length_b                   12.409(8)
_cell_length_c                   22.032(7)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     2073.3(16)
_computing_cell_refinement       CrysAlisCCD
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material
'PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Oxford XCALIBUR2'
_diffrn_measurement_method       \w/\f
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19081
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.63
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.053
_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^)+(0.0289P)^2^+10.027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                5440
_reflns_number_total             6478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013750
_cod_database_fobs_code          2013750