Chlorobis(2-chlorobenzyl)(4-ethylpiperazine-1-dithiocarbamato-κ^2^<i>S</i>,<i>S</i>')tin(IV)
Jun-Ying Li; Tian-Duo Li; Acta Crystallographica Section E 63 (2007) m708–m709; doi:10.1107/S1600536807005600

data_2212649
_publ_section_title
Chlorobis(2-chlorobenzyl)(4-ethylpiperazine-1-dithiocarbamato-\k^2^<i>S</i>,<i>S</i>')tin(IV)
_journal_coeditor_code           NG2212
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_page_last               m709
_journal_paper_doi               10.1107/S1600536807005600
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn (C7 H6 Cl)2 (C7 H13 N2 S2) Cl]'
_chemical_formula_moiety         'C21 H25 Cl3 N2 S2 Sn'
_chemical_formula_sum            'C21 H25 Cl3 N2 S2 Sn'
_chemical_formula_weight         594.59
_chemical_name_systematic
Chlorobis(2-chlorobenzyl)(4-ethylpiperazine-1-dithiocarbamato-\k^2^S,S')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                 95.911(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.710(3)
_cell_length_b                   14.041(4)
_cell_length_c                   16.852(5)
_cell_measurement_reflns_used    3834
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.267
_cell_measurement_theta_min      2.400
_cell_volume                     2520.7(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12887
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  0.6862
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0363P)^2^+4.5547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3077
_reflns_number_total             4425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2212.cif
_cod_data_source_block           I
_cod_original_cell_volume        2520.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212649
_cod_database_fobs_code          2212649