Aquachlorido{2-[2-(cyclohexylcarbamothioyl-κ<i>S</i>)hydrazinylidene-κ<i>N</i>^1^]propanoato(2{-})}phenyltin(IV)
Affan, Md. Abu; Salam, Md. Abdus; Jusoh, Ismail; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) m1112–m1113; doi:10.1107/S1600536810031715

data_2227771
_publ_section_title
;
 Aquachlorido{2-[2-(cyclohexylcarbamothioyl-\k<i>S</i>)hydrazinylidene-\k<i>N</i>^1^]propanoato(2{-})}phenyltin(IV)
;
_journal_coeditor_code           LH5114
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1112
_journal_page_last               m1113
_journal_paper_doi               10.1107/S1600536810031715
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C6 H5) (C10 H15 N3 O2 S) Cl (H2 O)]'
_chemical_formula_moiety         'C16 H22 Cl N3 O3 S Sn'
_chemical_formula_sum            'C16 H22 Cl N3 O3 S Sn'
_chemical_formula_weight         490.57
_chemical_name_systematic
;
Aquachlorido{2-[2-(cyclohexylcarbamothioyl-\k<i>S</i>)hydrazinylidene-
\k<i>N</i>^1^]propanoato(2-)}phenyltin(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
_cell_angle_beta                 108.4421(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3904(9)
_cell_length_b                   19.2018(10)
_cell_length_c                   13.1127(7)
_cell_measurement_reflns_used    8808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     3915.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) 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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18020
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.19
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.027
_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^)+(0.05P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                3853
_reflns_number_total             4498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5114.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227771
_cod_database_fobs_code          2227771