Crystal structure and Hirshfeld surface analysis of <i>cyclo</i>-tetra-bromido-1κ<sup>2</sup><i>Br</i>,3κ<sup>2</sup><i>Br</i>-tetra-kis-(μ<sub>2</sub>-2-{[(pyridin-2-yl)meth-yl]amino}-ethane-1-thiol-ato-κ<sup>3</sup><i>N</i>,<i>S</i>:<i>S</i>)tetra-mercury(II).
Thomas, Isla D.; Kocher, Kathryn R.; Viehweg, Julie A.; Pike, Robert D.; Bebout, Deborah C.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 952–957; doi:10.1107/S205698902300823X

data_2312387
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>cyclo</i>-tetra-bromido-1&#x3ba;<sup>2</sup><i>Br</i>,3&#x3ba;<sup>2</sup><i>Br</i>-tetra-kis-(&#x3bc;<sub>2</sub>-2-{[(pyridin-2-yl)meth-yl]amino}-ethane-1-thiol-ato-&#x3ba;<sup>3</sup><i>N</i>,<i>S</i>:<i>S</i>)tetra-mercury(II).
;
_journal_coeditor_code           YZ2039
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              952
_journal_page_last               957
_journal_paper_doi               10.1107/S205698902300823X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Hg4 Br4 (C8 H11 N2 S)4]'
_chemical_formula_moiety         'C32 H44 Br4 Hg4 N8 S4'
_chemical_formula_sum            'C32 H44 Br4 Hg4 N8 S4'
_chemical_formula_weight         1790.99
_chemical_name_systematic
<i>cyclo</i>-Tetrabromido-1\k^2^<i>Br</i>,3\k^2^<i>Br</i>-tetrakis(\m~2~-2-{[(pyridin-2-yl)methyl]amino}ethane-1-thiolato-\k^3^<i>N</i>,<i>S</i>:<i>S</i>)tetramercury(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.5090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3055(8)
_cell_length_b                   12.1464(8)
_cell_length_c                   14.9763(9)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.17
_cell_volume                     2207.7(2)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012),
Mercury 2022.3.0 (Macrae <i>et al.</i>,  2020),
<i>CrystalExplorer21.5</i> (Spackman <i>et al.</i>,  2021),
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/5</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.204
_diffrn_reflns_theta_min         1.678
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.709
_exptl_absorpt_correction_T_max  0.1139
_exptl_absorpt_correction_T_min  0.0241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.726
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0066P)^2^+5.3501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0341
_reflns_number_gt                4133
_reflns_number_total             4414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2039sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312387
_shelx_estimated_absorpt_t_min   0.063
_shelx_estimated_absorpt_t_max   0.112
_shelx_hkl_checksum              49632
_shelx_res_checksum              53341
_cod_database_fobs_code 2312387