[<i>N</i>-Benzyl-<i>N</i>-(2-phenylethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']triphenyltin(IV) and [bis(2-methoxyethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']triphenyltin(IV): crystal structures and Hirshfeld surface analysis
Mohamad, Rapidah; Awang, Normah; Kamaludin, Nurul Farahana; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 1480–1487; doi:10.1107/S2056989016014985

data_2241857
_publ_section_title
;
 [<i>N</i>-Benzyl-<i>N</i>-(2-phenylethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']triphenyltin(IV)
 and
 [bis(2-methoxyethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']triphenyltin(IV):
 crystal structures and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7618
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1480
_journal_page_last               1487
_journal_paper_doi               10.1107/S2056989016014985
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Sn (C6 H5)3 (C16 H16 N S2)]'
_chemical_formula_moiety         'C34 H31 N S2 Sn'
_chemical_formula_sum            'C34 H31 N S2 Sn'
_chemical_formula_weight         636.41
_chemical_name_systematic
'[<i>N</i>-Benzyl-<i>N</i>-(2-phenylethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.043(2)
_cell_angle_beta                 77.868(2)
_cell_angle_gamma                82.358(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5856(2)
_cell_length_b                   11.6140(2)
_cell_length_c                   13.6795(3)
_cell_measurement_reflns_used    26203
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      31.3640
_cell_measurement_theta_min      4.0700
_cell_volume                     1450.20(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2015)
;
_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)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      139(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with an 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  0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.792
_diffrn_reflns_theta_min         3.302
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       slab
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.607
_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     343
_refine_ls_number_reflns         9103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.5974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                8428
_reflns_number_total             9103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7618sup1.cif
_cod_data_source_block           I
_cod_database_code               2241857
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.818
_shelx_hkl_checksum              78609
_shelx_res_checksum              21308
_cod_database_fobs_code 2241857