Di-<i>n</i>-butylbis[<i>N</i>-(2-methoxyethyl)-<i>N</i>-methyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']tin(IV): crystal structure and Hirshfeld surface analysis
Mohamad, Rapidah; Awang, Normah; Kamaludin, Nurul F.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 73 (2017) 260–265; doi:10.1107/S2056989017001098

data_2242051
_publ_section_title
;
 Di-<i>n</i>-butylbis[<i>N</i>-(2-methoxyethyl)-<i>N</i>-methyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']tin(IV):
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7654
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              260
_journal_page_last               265
_journal_paper_doi               10.1107/S2056989017001098
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Sn (C4 H9)2 (C5 H10 N O S2)2]'
_chemical_formula_moiety         'C18 H38 N2 O2 S4 Sn'
_chemical_formula_sum            'C18 H38 N2 O2 S4 Sn'
_chemical_formula_weight         561.43
_chemical_name_systematic
Di-<i>n</i>-butylbis[<i>N</i>-(2-methoxyethyl)-<i>N</i>-methyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']tin(IV)
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.877(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1021(4)
_cell_length_b                   18.0761(8)
_cell_length_c                   10.8809(7)
_cell_measurement_reflns_used    6472
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      31.3890
_cell_measurement_theta_min      4.4790
_cell_volume                     1321.74(14)
_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      148(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.883
_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  0.0216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10631
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.695
_diffrn_reflns_theta_min         3.778
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.5383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                3712
_reflns_number_total             4063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7654sup1.cif
_cod_data_source_block           I
_cod_database_code               2242051
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.625
_shelx_hkl_checksum              10127
_shelx_res_checksum              78405
_cod_database_fobs_code 2242051