Crystal structure and Hirshfeld surface analysis of bis[(ethoxymethanethioyl)sulfanido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)mercury(II)
Qadir, Adnan M.; Kansiz, Sevgi; Dege, Necmi; Saif, Eiad; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021010549

data_2243943
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis[(ethoxymethanethioyl)sulfanido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)mercury(II)
;
_journal_coeditor_code           EY2008
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021010549
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Hg (C3 H5 O S2)2 (C6 H16 N2)]'
_chemical_formula_moiety         'C12 H26 Hg N2 O2 S4'
_chemical_formula_sum            'C12 H26 Hg N2 O2 S4'
_chemical_formula_weight         559.18
_chemical_name_systematic
;
Bis[(ethoxymethanethioyl)sulfanido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-\
tetramethylethane-1,2-diamine)mercury(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.235(7)
_cell_length_b                   8.017(5)
_cell_length_c                   21.251(17)
_cell_measurement_reflns_used    379
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.02
_cell_volume                     2084(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker D8 Quest with Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    7.789
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       rod
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.012
_refine_diff_density_min         -2.733
_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     99
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0768P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                1265
_reflns_number_total             1946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ey2008sup1.cif
_cod_data_source_block           I
_cod_database_code               2243943
_shelx_hkl_checksum              24268
_shelx_res_checksum              4790
_cod_database_fobs_code 2243943