Chloridodiphenyl{[1-(1,3-thiazol-2-yl-κ<i>N</i>)ethylidene]-4-phenylthiosemicarbazidato-κ^2^<i>N</i>^1^,<i>S</i>}tin(IV) methanol monosolvate
Arumugam, Sri Ranjini; Dasary, Samuel S. R.; Venkatraman, Ramaiyer; Yu, Hongtao; Fronczek, Frank R.; Acta Crystallographica Section E 67 (2011) m1409–m1410; doi:10.1107/S1600536811037627

data_2232128
_publ_section_title
;
 Chloridodiphenyl{[1-(1,3-thiazol-2-yl-\k<i>N</i>)ethylidene]-4-phenylthiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>}tin(IV)
 methanol monosolvate
;
_journal_coeditor_code           ZK2029
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1409
_journal_page_last               m1410
_journal_paper_doi               10.1107/S1600536811037627
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C6 H5)2 (C12 H11 N4 S2) Cl], C H4 O'
_chemical_formula_moiety         'C24 H21 Cl N4 S2 Sn, C H4 O'
_chemical_formula_sum            'C25 H25 Cl N4 O S2 Sn'
_chemical_formula_weight         615.75
_chemical_name_systematic
;
Chloridodiphenyl{[1-(1,3-thiazol-2-yl-\k<i>N</i>)ethylidene]-4-
phenylthiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>}tin(IV) methanol
monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 102.050(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5971(10)
_cell_length_b                   20.182(3)
_cell_length_c                   15.794(2)
_cell_measurement_reflns_used    7958
_cell_measurement_temperature    297.0(5)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.5
_cell_volume                     2680.0(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      297.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.578
_refine_ls_extinction_coef       0.00176(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.9273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                6194
_reflns_number_total             8479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zk2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232128
_cod_database_fobs_code          2232128