A diorganotin(IV) complex with pyrazine-2-carbaldehyde 4-ethylthiosemicarbazone
Venkatraman, Ramaiyer; Sitole, Lungile; Adams, Tamarea D.; Cameron, Joseph A.; Fronczek, Frank R.; Acta Crystallographica Section E 63 (2007) m2212–m2213; doi:10.1107/S1600536807035052

data_2214852
_publ_section_title
;
 A diorganotin(IV) complex with pyrazine-2-carbaldehyde
 4-ethylthiosemicarbazone
;
_journal_coeditor_code           RZ2159
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2212
_journal_page_last               m2213
_journal_paper_doi               10.1107/S1600536807035052
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn (C6 H5)2 Cl2 (C9 H13 N5 S)2]'
_chemical_formula_moiety         'C30 H36 Cl2 N10 S2 Sn'
_chemical_formula_sum            'C30 H36 Cl2 N10 S2 Sn'
_chemical_formula_weight         790.40
_chemical_name_systematic
;dichloridodiphenylbis(pyrazine-2-carbaldehyde
 4-ethylthiosemicarbazone)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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 109.641(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7262(15)
_cell_length_b                   17.971(3)
_cell_length_c                   9.0868(13)
_cell_measurement_reflns_used    6430
_cell_measurement_temperature    90
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.5
_cell_volume                     1649.7(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device
'Nonius KappaCCD (with Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       '\w scans with \k offsets'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24456
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         35.6
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -1.29
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.029
_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^)+(0.0301P)^2^+1.1288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.068
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                6422
_reflns_number_total             7475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2159.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214852
_cod_database_fobs_code          2214852