<i>cis</i>-Bis(acetonitrile)tetrachlorotin(IV) acetonitrile solvate, <i>cis</i>-tetrachlorobis(propiononitrile)tin(IV) propiononitrile solvate, <i>cis</i>-tetrachlorobis(isobutyronitrile)tin(IV), <i>cis</i>-tetrachlorobis(cyclohexanecarbonitrile)tin(IV) and <i>cis</i>-tetrachlorobis(<i>o</i>-toluonitrile)tin(IV), all determined at <i>ca</i> 150K
Koutsantonis, George A.; Morien, Travis S.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 59 (2003) m361–m365; doi:10.1107/S0108270103012642

data_2013430
_publ_section_title
;
 <i>cis</i>-Bis(acetonitrile)tetrachlorotin(IV) acetonitrile solvate,
 <i>cis</i>-tetrachlorobis(propiononitrile)tin(IV) propiononitrile
 solvate, <i>cis</i>-tetrachlorobis(isobutyronitrile)tin(IV),
 <i>cis</i>-tetrachlorobis(cyclohexanecarbonitrile)tin(IV) and
 <i>cis</i>-tetrachlorobis(<i>o</i>-toluonitrile)tin(IV), all
 determined at <i>ca</i> 150K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m361
_journal_page_last               m365
_journal_paper_doi               10.1107/S0108270103012642
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Sn Cl4 (C2 H3 N)2], C2 H3 N'
_chemical_formula_moiety         'C4 H6 Cl4 N2 Sn, C2 H3 N'
_chemical_formula_sum            'C6 H9 Cl4 N3 Sn'
_chemical_formula_weight         383.68
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.480(2)
_cell_length_b                   13.783(2)
_cell_length_c                   9.758(2)
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.6
_cell_volume                     1409.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
Xtal3.5 (Hall et al., 1995)
;
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ n Xtal3.5'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    .013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13399
_diffrn_reflns_theta_full        28.4
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .15
_refine_diff_density_max         .57
_refine_diff_density_min         -.535
_refine_ls_extinction_coef       107E1(5)
_refine_ls_extinction_expression 'equation (22) of Larson (1970)'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.183
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .021
_refine_ls_R_factor_gt           .019
_refine_ls_shift/su_max          .024
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1/\s^2^(F) + 0.0002F^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .023
_refine_ls_wR_factor_ref         .022
_reflns_number_gt                1726
_reflns_number_total             1841
_reflns_threshold_expression     'I    >  2.00 \s(I)'
_cod_data_source_file            fg1697.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_formula_sum        'C6 H9 Cl4 N3 Sn1'
_cod_database_code               2013430
_cod_database_fobs_code          2013430