<i>n</i>-Butyldichlorido{4-cyclohexyl-1-[1-(pyridin-2-yl-κ<i>N</i>)ethylidene]thiosemicarbazidato-κ^2^<i>N</i>^1^,<i>S</i>}tin(IV)
Affan, Md. Abu; Salam, Md. Abdus; Asaruddin, Mohd Razip; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m909–m910; doi:10.1107/S1600536812025937

data_2235588
_publ_section_title
;
 <i>n</i>-Butyldichlorido{4-cyclohexyl-1-[1-(pyridin-2-yl-\k<i>N</i>)ethylidene]thiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>}tin(IV)
;
_journal_coeditor_code           QM2072
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m909
_journal_page_last               m910
_journal_paper_doi               10.1107/S1600536812025937
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sn (C4 H9) (C14 H19 N4 S) Cl2]'
_chemical_formula_moiety         'C18 H28 Cl2 N4 S Sn'
_chemical_formula_sum            'C18 H28 Cl2 N4 S Sn'
_chemical_formula_weight         522.09
_chemical_name_systematic
;
<i>n</i>-Butyldichlorido{4-cyclohexyl-1-[1-(pyridin-2-yl-
\k<i>N</i>)ethylidene]thiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>}tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.894(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1229(3)
_cell_length_b                   15.4518(4)
_cell_length_c                   23.6868(6)
_cell_measurement_reflns_used    10393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5022
_cell_measurement_theta_min      2.2035
_cell_volume                     4307.2(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), <i>QMol</i> (Gans & Shalloway, 2001)
and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18205
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+4.9209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                8503
_reflns_number_total             9861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        4307.21(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235588
_cod_database_fobs_code          2235588