A seven-coordinated tin(IV) complex: dichloro[2,6-diacetylpyridine bis(<i>S</i>-benzyldithiocarbazato- κ^5^<i>S</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>']tin(IV)
Sousa, Gerimário F. de; Valdés Martínez, Jesús; Hernández-Ortega, Simón; Acta Crystallographica, Section E 61 (2005) o2921–o2923; doi:10.1107/S1600536805025493

data_2206628
_publ_section_title
;
A seven-coordinated tin(IV) complex: dichloro[2,6-diacetylpyridine
bis(<i>S</i>-benzyldithiocarbazato-
\k^5^<i>S</i>,<i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>']tin(IV)
;
_journal_coeditor_code           BR6210
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o2921
_journal_page_last               o2923
_journal_paper_doi               10.1107/S1600536805025493
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sn (C25 H23 N5 S4) Cl2]'
_chemical_formula_moiety         'C25 H23 Cl2 N5 S4 Sn'
_chemical_formula_sum            'C25 H23 Cl2 N5 S4 Sn'
_chemical_formula_weight         711.31
_chemical_name_systematic
;
(2,6-diacetylpyridine bis(S-benzyldithiocarbazate-\k^5^N,N,N,S,S)
dichloro tin(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.2350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6309(5)
_cell_length_b                   15.7240(10)
_cell_length_c                   23.972(2)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.59
_cell_volume                     2871.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
'MERCURY (Bruno et al., 2002) and PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11652
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL/PC; Sheldrick 1997b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0249P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                2120
_reflns_number_total             2541
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6210.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206628