Isostructural crystal packing and hydrogen bonding in alkylammonium tin(IV) chloride compounds
Lemmerer, Andreas; Billing, David G.; Reisinger, Sandra A.; Acta Crystallographica Section C 63 (2007) m97–m100; doi:10.1107/S0108270107004659

data_2015836
_publ_section_title
;
 Isostructural crystal packing and hydrogen bonding in alkylammonium
 tin(IV) chloride compounds
;
_journal_coeditor_code           BM3022
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m97
_journal_page_last               m100
_journal_paper_doi               10.1107/S0108270107004659
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C4 H12 N)2 [Sn Cl6]'
_chemical_formula_moiety         '2(C4 H12 N +), Cl6 Sn 2-'
_chemical_formula_sum            'C8 H24 Cl6 N2 Sn'
_chemical_formula_weight         479.68
_chemical_name_systematic
;
butylammonium hexachloridotin(IV)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1624(4)
_cell_length_b                   7.2782(2)
_cell_length_c                   21.4837(7)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.53
_cell_volume                     1901.75(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14713
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.8219
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.529
_refine_ls_extinction_coef       0.0113(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+3.3848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2088
_reflns_number_total             2470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3022.cif
_cod_data_source_block           I
_cod_database_code               2015836
_cod_database_fobs_code          2015836