[<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_2241858
_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 (C7 H14 N O2 S2)]'
_chemical_formula_moiety         'C25 H29 N O2 S2 Sn'
_chemical_formula_sum            'C25 H29 N O2 S2 Sn'
_chemical_formula_weight         558.35
_chemical_name_systematic
;
[Bis(2-methoxyethyl)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                95.092(2)
_cell_angle_beta                 99.467(2)
_cell_angle_gamma                105.841(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6703(2)
_cell_length_b                   9.8015(2)
_cell_length_c                   13.8515(3)
_cell_measurement_reflns_used    22178
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      31.4040
_cell_measurement_theta_min      3.5390
_cell_volume                     1233.41(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      147(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_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  0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35286
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.715
_diffrn_reflns_theta_min         3.378
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       slab
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7773
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0258P)^2^+0.4182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                7157
_reflns_number_total             7773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7618sup1.cif
_cod_data_source_block           II
_cod_database_code               2241858
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.791
_shelx_hkl_checksum              47858
_shelx_res_checksum              24845
_cod_database_fobs_code 2241858