Crystal structure of (4-vinylpyridine-κN)triphenyl tin(IV) chloride, C25H22ClNSn
Reuter, Hans; Gieschen, Tobias; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1101–1104; doi:10.1515/ncrs-2016-0076

data_8107114
_publ_section_title
;
 Crystal structure of (4-vinylpyridine-\kN)triphenyl tin(IV) chloride,
 C25H22ClNSn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1101
_journal_page_last               1104
_journal_paper_doi               10.1515/ncrs-2016-0076
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C25 H22 Cl N Sn'
_chemical_formula_weight         490.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 116.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8179(8)
_cell_length_b                   15.6453(6)
_cell_length_c                   17.4603(7)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.56
_cell_volume                     4352.6(3)
_computing_cell_refinement       'Bruker SAINT [12]'
_computing_data_collection       'Bruker APEX2 [12]'
_computing_data_reduction        'Bruker SAINT [12]'
_computing_molecular_graphics    'DIAMOND [15]'
_computing_publication_material  'Bruker SHELXTL [13]'
_computing_structure_refinement  'SHELXL-2014/7 [14]'
_computing_structure_solution    'SHELXS [13]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            209691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS [12]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+7.0419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9081
_reflns_number_total             10503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0076_suppl.cif
_cod_data_source_block           HR2002_0ma
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107114
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.857