Crystal structure of a 1:1 adduct of triphenyltin chloride with 3-cyclohexhyl-2-phenyl-1,3-thiazolidin-4-one
Yennawar, Hemant P.; Tierney, John; Cannon, Kevin C.; Acta Crystallographica Section E 75 (2019) 338–341; doi:10.1107/S2056989019001592

data_2242844
_publ_section_title
;
 Crystal structure of a 1:1 adduct of triphenyltin chloride with
 3-cyclohexhyl-2-phenyl-1,3-thiazolidin-4-one
;
_journal_coeditor_code           HB7780
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              338
_journal_page_last               341
_journal_paper_doi               10.1107/S2056989019001592
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Sn (C6 H5)3 Cl (C15 H19 N O S)]'
_chemical_formula_moiety         'C33 H34 Cl N O S Sn'
_chemical_formula_sum            'C33 H34 Cl N O S Sn'
_chemical_formula_weight         646.81
_chemical_name_systematic
Chlorido(3-cyclohexhyl-2-phenyl-1,3-thiazolidin-4-one-\k<i>O</i>)triphenyltin(IV)
_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'
_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
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.524(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.360(5)
_cell_length_b                   18.879(6)
_cell_length_c                   10.992(3)
_cell_measurement_reflns_used    4375
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      26.412
_cell_measurement_theta_min      2.343
_cell_volume                     3111.6(17)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      218.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  parallel-graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24296
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.8646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS, Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.497
_refine_diff_density_min         -1.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7791
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+6.5369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                5009
_reflns_number_total             7791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7780sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3111.8(17)
_cod_database_code               2242844
_cod_database_fobs_code 2242844