Di-<i>n</i>-butyl{1-[1-(2-hydroxyphenyl)ethylidene]-5-[1-(2-oxidophenyl)ethylidene]thiocarbazonato-κ^3^<i>O</i>^5^,<i>N</i>^5^,<i>S</i>}tin(IV)
Affan, Md. Abu; Chee, Dayang N. A. Chee; Assim, Zaini; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m618–m619; doi:10.1107/S1600536810016016

data_2226210
_publ_section_title
;
 Di-<i>n</i>-butyl{1-[1-(2-hydroxyphenyl)ethylidene]-5-[1-(2-oxidophenyl)ethylidene]thiocarbazonato-\k^3^<i>O</i>^5^,<i>N</i>^5^,<i>S</i>}tin(IV)
;
_journal_coeditor_code           LH5030
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m618
_journal_page_last               m619
_journal_paper_doi               10.1107/S1600536810016016
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C4 H9)2 (C17 H16 N4 O2 S)]'
_chemical_formula_moiety         'C25 H34 N4 O2 S Sn'
_chemical_formula_sum            'C25 H34 N4 O2 S Sn'
_chemical_formula_weight         573.31
_chemical_name_systematic
;
Di-<i>n</i>-butyl{1-[1-(2-hydroxyphenyl)ethylidene]-5-[1-(2-
oxidophenyl)ethylidene]thiocarbazonato-
\k^3^<i>O</i>^5^,<i>N</i>^5^,<i>S</i>}tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8858(17)
_cell_length_b                   9.4528(7)
_cell_length_c                   23.6254(17)
_cell_measurement_reflns_used    5611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.4
_cell_volume                     5125.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 software (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w 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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47957
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+7.00P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                7256
_reflns_number_total             11772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226210
_cod_database_fobs_code          2226210