{1-[(2-Oxidonaphthalen-1-yl)methylidene]thiosemicarbazidato-κ^3^<i>N</i>^1^,<i>O</i>,<i>S</i>}diphenyltin(IV)
Cui, Jichun; Ruan, Hong; Qiao, Yanling; Yin, Handong; Acta Crystallographica Section E 67 (2011) m145–; doi:10.1107/S1600536810054024

data_2228996
_publ_section_title
;
 {1-[(2-Oxidonaphthalen-1-yl)methylidene]thiosemicarbazidato-\k^3^<i>N</i>^1^,<i>O</i>,<i>S</i>}diphenyltin(IV)
;
_journal_coeditor_code           CV5008
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_paper_doi               10.1107/S1600536810054024
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C6 H5)2 (C12 H9 N3 O S) (C6 H5)2]'
_chemical_formula_moiety         'C24 H19 N3 O S Sn'
_chemical_formula_sum            'C24 H19 N3 O S Sn'
_chemical_formula_weight         516.17
_chemical_name_systematic
;
{1-[(2-Oxidonaphthalen-1-yl)methylidene]thiosemicarbazidato-
\k^3^<i>N</i>^1^,<i>O</i>,<i>S</i>}diphenyltin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.880(2)
_cell_angle_beta                 88.696(2)
_cell_angle_gamma                85.4350(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0228(14)
_cell_length_b                   10.9676(16)
_cell_length_c                   19.732(3)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.894
_cell_measurement_theta_min      2.264
_cell_volume                     2161.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10805
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.8597
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                5240
_reflns_number_total             7339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2228996
_cod_database_fobs_code          2228996