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#$Date: 2024-11-15 04:45:01 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312689
loop_
_publ_author_name
'Guzmán-Hernández, Juan de Dios'
'Jancik, Vojtech'
_publ_section_title
;
 Bonding properties and crystal packing in
 β-(SeCl₄)₄ 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-μ₃-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 et al.,  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       ω-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 et al.,  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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0069P)²+0.8900P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.232
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.50248(2) 0.23181(2) 0.39049(2) 0.01189(2) Uani d 1 . .
Se Se2 0.35906(2) 0.52550(2) 0.18171(2) 0.01273(2) Uani d 1 . .
Cl Cl1 0.39333(2) 0.24449(2) 0.43518(2) 0.01637(3) Uani d 1 . .
Cl Cl2 0.50124(2) 0.00979(2) 0.37648(2) 0.01793(3) Uani d 1 . .
Cl Cl3 0.61536(2) 0.24339(2) 0.54198(2) 0.01706(3) Uani d 1 . .
Cl Cl4 0.26097(2) 0.51208(2) 0.24339(2) 0.01957(3) Uani d 1 . .
Cl Cl5 0.37068(2) 0.74902(2) 0.19068(2) 0.02076(4) Uani d 1 . .
Cl Cl6 0.25887(2) 0.52140(2) 0.02147(2) 0.01926(3) Uani d 1 . .
Cl Cl7 0.50082(2) 0.51209(2) 0.37522(2) 0.01420(3) Uani d 1 . .
Cl Cl8 0.36760(2) 0.24557(2) 0.18441(2) 0.01497(3) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl3 Se1 Cl1 . . 96.559(8) ?
Cl3 Se1 Cl2 . . 96.731(8) ?
Cl1 Se1 Cl2 . . 96.452(8) ?
Cl3 Se1 Cl7 . . 90.258(7) ?
Cl1 Se1 Cl7 . . 89.360(7) ?
Cl2 Se1 Cl7 . . 170.322(7) ?
Cl3 Se1 Cl8 . 2_655 87.926(7) ?
Cl1 Se1 Cl8 . 2_655 172.273(7) ?
Cl2 Se1 Cl8 . 2_655 89.240(7) ?
Cl7 Se1 Cl8 . 2_655 84.316(6) ?
Cl3 Se1 Cl8 . . 171.921(7) ?
Cl1 Se1 Cl8 . . 88.791(7) ?
Cl2 Se1 Cl8 . . 88.646(7) ?
Cl7 Se1 Cl8 . . 83.731(6) ?
Cl8 Se1 Cl8 2_655 . 86.115(6) ?
Cl4 Se2 Cl6 . . 96.953(8) ?
Cl4 Se2 Cl5 . . 95.440(9) ?
Cl6 Se2 Cl5 . . 94.900(9) ?
Cl4 Se2 Cl8 . . 88.605(7) ?
Cl6 Se2 Cl8 . . 90.316(7) ?
Cl5 Se2 Cl8 . . 172.959(8) ?
Cl4 Se2 Cl7 . . 89.657(7) ?
Cl6 Se2 Cl7 . . 172.167(8) ?
Cl5 Se2 Cl7 . . 88.626(7) ?
Cl8 Se2 Cl7 . . 85.631(6) ?
Cl4 Se2 Cl7 . 2_655 171.202(7) ?
Cl6 Se2 Cl7 . 2_655 89.185(7) ?
Cl5 Se2 Cl7 . 2_655 90.287(7) ?
Cl8 Se2 Cl7 . 2_655 85.051(6) ?
Cl7 Se2 Cl7 . 2_655 83.796(6) ?
Se2 Cl7 Se1 . . 96.042(6) ?
Se2 Cl8 Se1 . . 94.165(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 Cl3 . 2.1608(2) ?
Se1 Cl1 . 2.1649(2) ?
Se1 Cl2 . 2.1835(2) ?
Se1 Cl7 . 2.7534(2) ?
Se1 Cl8 2_655 2.80302(19) ?
Se1 Cl8 . 2.8358(2) ?
Se2 Cl4 . 2.1744(2) ?
Se2 Cl6 . 2.1819(2) ?
Se2 Cl5 . 2.1962(2) ?
Se2 Cl8 . 2.7445(2) ?
Se2 Cl7 . 2.7446(2) ?
Se2 Cl7 2_655 2.77305(19) ?

_cod_database_fobs_code 2312689
