Crystal structure of n-butyl-chlorido-bis[N-sec-butyl,N-n-propyl-carbamodithioato κ 2 S,S′]-tin(IV), C20H41ClN2S4Sn
Abdul Muthalib, Amirah Faizah; Baba, Ibrahim; Abdul Halim, Siti Nadiah; Tiekink, Edward R. T.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 117–120; doi:10.1515/ncrs-2015-0055

data_8106801
_publ_section_title
;
 Crystal structure of
 n-butyl-chlorido-bis[N-sec-butyl,N-n-propyl-carbamodithioato \k 2
 S,S&#x2032;]-tin(IV), C20H41ClN2S4Sn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              117
_journal_page_last               120
_journal_paper_doi               10.1515/ncrs-2015-0055
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C20 H41 Cl N2 S4 Sn'
_chemical_formula_sum            'C20 H41 Cl N2 S4 Sn'
_chemical_formula_weight         591.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                74.619(5)
_cell_angle_beta                 86.861(3)
_cell_angle_gamma                88.582(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0750(3)
_cell_length_b                   10.7593(7)
_cell_length_c                   13.3097(6)
_cell_measurement_reflns_used    5971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1930
_cell_measurement_theta_min      3.4620
_cell_volume                     1388.93(12)
_computing_cell_refinement       'CrysAlis PRO [13]'
_computing_data_collection       'CrysAlis PRO [13]'
_computing_data_reduction        'CrysAlis PRO [13]'
_computing_molecular_graphics    'ORTEP-3 for Windows [15]'
_computing_publication_material  'SHELXL-2014/7 [14]'
_computing_structure_refinement  'SHELXL-2014/7 [14]'
_computing_structure_solution    'SHELXL-2014/7 [14]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent Technologies 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  0.0297
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13831
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.836
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO [13]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+3.1282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5490
_reflns_number_total             6362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0055_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106801
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.796
_shelx_res_checksum              75577
_shelx_hkl_checksum              45606
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n