Distinct coordination geometries in bis[<i>N</i>,<i>N</i>-bis(2-methoxyethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']diphenyltin(IV) and bis[<i>N</i>-(2-methoxyethyl)-<i>N</i>-methyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']diphenyltin(IV): crystal structures and Hirshfeld surface analysis
Mohamad, Rapidah; Awang, Normah; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 1130–1137; doi:10.1107/S2056989016011385

data_2241774
_publ_section_title
;
 Distinct coordination geometries in
 bis[<i>N</i>,<i>N</i>-bis(2-methoxyethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']diphenyltin(IV)
 and
 bis[<i>N</i>-(2-methoxyethyl)-<i>N</i>-methyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']diphenyltin(IV):
 crystal structures and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7599
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1130
_journal_page_last               1137
_journal_paper_doi               10.1107/S2056989016011385
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
;
[Sn (C6 H5)2 (C5 H10 N O S2)2]
;
_chemical_formula_moiety         'C22 H30 N2 O2 S4 Sn'
_chemical_formula_sum            'C22 H30 N2 O2 S4 Sn'
_chemical_formula_weight         601.41
_chemical_name_systematic
Bis[<i>N</i>,<i>N</i>-bis(2-methoxyethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']diphenyltin(IV)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 118.071(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3808(14)
_cell_length_b                   8.2809(4)
_cell_length_c                   19.083(3)
_cell_measurement_reflns_used    3633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      4.15
_cell_volume                     2562.9(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
;
SHELXL97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.874
_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  0.0250
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7357
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.391
_diffrn_reflns_theta_min         4.044
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0284P)^2^+0.8262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                3051
_reflns_number_total             3383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7599sup1.cif
_cod_data_source_block           I
_cod_database_code               2241774
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.775
_shelx_hkl_checksum              15335
_shelx_res_checksum              3741
_cod_database_fobs_code 2241774