Secondary bonding in di-methyl-bis-(morpholine-4-carbodi-thio-ato-κ<sup>2</sup><i>S</i>,<i>S</i>')tin(IV): crystal structure and Hirshfeld surface analysis.
Zaldi, Nordiyana Binti; Hussen, Rusnah Syahila Duali; Lee, See Mun; Halcovitch, Nathan R.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 842–848; doi:10.1107/S2056989017006855

data_2311377
_publ_section_title
;
 Secondary bonding in
 di-methyl-bis-(morpholine-4-carbodi-thio-ato-\k<sup>2</sup><i>S</i>,<i>S</i>')tin(IV):
 crystal structure and Hirshfeld surface analysis.
;
_journal_coeditor_code           HB7675
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              842
_journal_page_last               848
_journal_paper_doi               10.1107/S2056989017006855
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Sn (C H3)2 (C5 H8 N1 O1 S2)2]'
_chemical_formula_moiety         'C12 H22 N2 O2 S4 Sn'
_chemical_formula_sum            'C12 H22 N2 O2 S4 Sn'
_chemical_formula_weight         473.24
_chemical_name_systematic
;
Dimethylbis(morpholine-4-carbodithioato-\k^2^<i>S</i>,<i>S</i>')tin(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.9590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.14720(10)
_cell_length_b                   13.66530(10)
_cell_length_c                   13.81220(10)
_cell_measurement_reflns_used    14936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5960
_cell_measurement_theta_min      3.1850
_cell_volume                     1850.36(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 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
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19588
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_min         4.632
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.246
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0322P)^2^+2.5554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3809
_reflns_number_total             3865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7675sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311377
_shelx_estimated_absorpt_t_min   0.123
_shelx_estimated_absorpt_t_max   0.477
_shelx_hkl_checksum              16881
_shelx_res_checksum              51221