[6-(Furan-2-ylideneamino)-1,3-benzothiazole-2-thiolato-κ<i>S</i>^2^]triphenyltin(IV) ethanol hemisolvate
Ya-Wen Han; Ru-Fen Zhang; Acta Crystallographica Section E 62 (2006) m3279–m3280; doi:10.1107/S1600536806046836

data_2211490
_publ_section_title
;[6-(Furan-2-ylideneamino)-1,3-benzothiazole-2-thiolato-\k<i>S</i>^2^]triphenyltin(IV)
 ethanol hemisolvate
;
_journal_coeditor_code           KP2059
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3279
_journal_page_last               m3280
_journal_paper_doi               10.1107/S1600536806046836
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn (C6 H5)3 (C12 H7 N2 O S2)], 0.5C2 H6 O'
_chemical_formula_moiety         'C30 H22 N2 O S2 Sn, 0.5C2 H6 O'
_chemical_formula_sum            'C31 H25 N2 O1.5 S2 Sn'
_chemical_formula_weight         632.34
_chemical_name_systematic
;
[6-(Furan-2-ylideneamino)-1,3-benzothiazole-2-
thiolato-\kS^2^]triphenyltin(IV) ethanol hemisolvate
;
_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                68.117(4)
_cell_angle_beta                 76.261(4)
_cell_angle_gamma                75.145(4)
_cell_formula_units_Z            2
_cell_length_a                   9.685(2)
_cell_length_b                   13.204(3)
_cell_length_c                   13.323(3)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.460
_cell_measurement_theta_min      2.466
_cell_volume                     1508.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8021
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                3313
_reflns_number_total             5267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2059.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1508.8(6)
_cod_original_formula_sum        'C31 H25 N2 O1.5 S2 Sn1'
_cod_database_code               2211490
_cod_database_fobs_code          2211490