(<i>N</i>,<i>N</i>'-Diisopropyldithiocarbamato)triphenyltin(IV): crystal structure, Hirshfeld surface analysis and computational study
Haezam, Farah Natasha; Awang, Normah; Kamaludin, Nurul Farahana; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 75 (2019) 1479–1485; doi:10.1107/S2056989019012490

data_2243091
_publ_section_title
;
 (<i>N</i>,<i>N</i>'-Diisopropyldithiocarbamato)triphenyltin(IV): crystal
 structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code           HB7851
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1479
_journal_page_last               1485
_journal_paper_doi               10.1107/S2056989019012490
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Sn (C6 H5)3 (C7 H14 N S2)]'
_chemical_formula_moiety         'C25 H29 N S2 Sn'
_chemical_formula_sum            'C25 H29 N S2 Sn'
_chemical_formula_weight         526.30
_chemical_name_systematic
;
(<i>N</i>,<i>N</i>'-Diisopropyldithiocarbamato)triphenyltin(IV)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.4190(10)
_cell_angle_beta                 80.1140(10)
_cell_angle_gamma                67.285(2)
_cell_formula_units_Z            2
_cell_length_a                   9.75720(10)
_cell_length_b                   11.7030(2)
_cell_length_c                   11.7602(2)
_cell_measurement_reflns_used    24601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2770
_cell_measurement_theta_min      3.9090
_cell_volume                     1189.70(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy Dualflex AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28219
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         3.914
_exptl_absorpt_coefficient_mu    10.251
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0150
_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^)+(0.0260P)^2^+0.5977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                4231
_reflns_number_total             4248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7851sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1189.71(4)
_cod_database_code               2243091
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.498
_shelx_hkl_checksum              42529
_shelx_res_checksum              48885
_cod_database_fobs_code 2243091