Bonding properties and crystal packing in β-(SeCl<sub>4</sub>)<sub>4</sub> derived from Hirshfeld Atom Refinement.
Guzmán-Hernández, Juan de Dios; Jancik, Vojtech; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624010428

data_2312689
_publ_section_title
;
 Bonding properties and crystal packing in
 &#x3b2;-(SeCl<sub>4</sub>)<sub>4</sub> derived from Hirshfeld Atom
 Refinement.
;
_journal_coeditor_code           ZO3058
_journal_issue                   12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624010428
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Se4 Cl16'
_chemical_formula_moiety         '4(Cl3 Se), 4(Cl)'
_chemical_formula_sum            'Cl16 Se4'
_chemical_formula_weight         883.04
_chemical_name_systematic
;
Tetra-\m~3~-chlorido-dodecachloridotetraselenium
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 116.9694(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.31259(16)
_cell_length_b                   9.79402(10)
_cell_length_c                   14.76098(14)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.51
_cell_measurement_theta_min      2.51
_cell_volume                     2101.83(4)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX DUO with an APEXII detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            136263
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'Incoatec I\mS qith Quazar mirrors'
_exptl_absorpt_coefficient_mu    8.999
_exptl_absorpt_correction_T_max  0.1190
_exptl_absorpt_correction_T_min  0.0368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015a)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.791
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.229
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.387
_refine_ls_extinction_coef       0.00034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0124
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0069P)^2^+0.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0271
_refine_ls_wR_factor_ref         0.0272
_reflns_number_gt                5007
_reflns_number_total             5097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3058sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312689
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.232
_shelx_hkl_checksum              57545
_shelx_res_checksum              52939
_cod_database_fobs_code 2312689