Dibutylchloro[4-(4-nitrophenyl)piperazine-1-carbodithioato-κ^2^<i>S</i>,<i>S</i>']tin(IV)
Zia-ur-Rahman; Saqib Ali; Niaz Muhammed; Meetsma, Auke; Acta Crystallographica Section E 63 (2007) m89–m90; doi:10.1107/S160053680605207X

data_2211906
_publ_section_title
Dibutylchloro[4-(4-nitrophenyl)piperazine-1-carbodithioato-\k^2^<i>S</i>,<i>S</i>']tin(IV)
_journal_coeditor_code           NG2171
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m89
_journal_page_last               m90
_journal_paper_doi               10.1107/S160053680605207X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn (C4 H9)2 (C11 H12 N3 O2 S2) Cl]'
_chemical_formula_moiety         'C19 H30 Cl N3 O2 S2 Sn'
_chemical_formula_sum            'C19 H30 Cl N3 O2 S2 Sn'
_chemical_formula_weight         550.76
_chemical_name_systematic
;
Dibutylchloro[4-(4-nitrophenyl)piperazine-1-carbodithioato-\k^2^S,S']tin(IV)
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_cell_angle_alpha                76.5530(10)
_cell_angle_beta                 88.4640(10)
_cell_angle_gamma                87.5080(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7151(7)
_cell_length_b                   14.9780(10)
_cell_length_c                   16.1520(10)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.48
_cell_volume                     2283.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'XPREP (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21022
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0255P)^2^+1.1175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                9782
_reflns_number_total             10881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2171.cif
_cod_data_source_block           I
_cod_database_code               2211906
_cod_database_fobs_code          2211906