#------------------------------------------------------------------------------
#$Date: 2020-08-07 06:25:20 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558815.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_1558815
loop_
_publ_author_name
'Deubner, Holger Lars'
'Ivlev, Sergei I.'
'Kraus, Florian'
_publ_section_title
;
 Rerefinement of the crystal structure of trichloridosulfonium(IV)
 hexachloridouranate(V), (SCl₃)[UCl₆]
;
_journal_coeditor_code           WM4134
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200960
_journal_paper_doi               10.1107/S2414314620009608
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '(S Cl3) [U Cl6]'
_chemical_formula_moiety         'SCl3 +, U Cl6 -'
_chemical_formula_sum            'Cl9 S U'
_chemical_formula_weight         589.14
_chemical_name_common
'Trichloridosulfonium(IV) hexachloridouranate(V)'
_chemical_name_systematic
;
Trichloridosulfonium(IV) hexachloridouranate(V)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.534(2)
_cell_length_b                   10.545(2)
_cell_length_c                   11.217(2)
_cell_measurement_reflns_used    23552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.94
_cell_measurement_theta_min      3.55
_cell_volume                     1246.0(4)
_computing_cell_refinement
;
X-AREA (Stoe, 2016)
;
_computing_data_collection
;
X-AREA (Stoe, 2016)
;
_computing_data_reduction
;
X-AREA (Stoe, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from an isotypic structure'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18340
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.174
_diffrn_reflns_theta_min         2.651
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    15.067
_exptl_absorpt_correction_T_max  0.0903
_exptl_absorpt_correction_T_min  0.0363
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red32; Stoe 2016)
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    3.141
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.533
_refine_diff_density_min         -1.010
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.186(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0194
_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/[σ²(Fo²)+(0.0148P)²+3.5607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                3304
_reflns_number_total             3364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4134sup1.cif
_cod_data_source_block           I
_cod_database_code               1558815
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
U U1 0.97364(2) 0.42494(2) 0.98324(2) 0.01499(6) Uani d 1 . .
S S1 0.42766(14) 0.54654(14) 0.91370(13) 0.0181(3) Uani d 1 . .
Cl Cl1 0.82355(14) 0.89033(16) 0.63247(14) 0.0239(3) Uani d 1 . .
Cl Cl2 0.59526(14) 0.94785(14) 0.86341(13) 0.0225(3) Uani d 1 . .
Cl Cl3 0.93040(17) 0.62131(16) 0.86263(15) 0.0273(3) Uani d 1 . .
Cl Cl4 0.85717(15) 0.29644(17) 0.83292(15) 0.0258(3) Uani d 1 . .
Cl Cl5 0.72554(14) 0.53738(16) 0.59988(14) 0.0241(3) Uani d 1 . .
Cl Cl6 0.97901(16) 0.72883(13) 0.39615(13) 0.0220(3) Uani d 1 . .
Cl Cl7 0.92843(16) 0.96521(16) 0.91059(14) 0.0250(3) Uani d 1 . .
Cl Cl8 0.60091(14) 0.60665(15) 0.87712(15) 0.0241(3) Uani d 1 . .
Cl Cl9 0.32415(15) 0.69986(15) 0.88359(15) 0.0255(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
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
Cl4 U1 Cl5 . 2_665 91.56(6) ?
Cl4 U1 Cl3 . . 89.69(6) ?
Cl5 U1 Cl3 2_665 . 89.92(6) ?
Cl4 U1 Cl6 . 3_746 90.83(6) ?
Cl5 U1 Cl6 2_665 3_746 90.89(5) ?
Cl3 U1 Cl6 . 3_746 179.02(6) ?
Cl4 U1 Cl1 . 3_746 89.44(5) ?
Cl5 U1 Cl1 2_665 3_746 178.95(6) ?
Cl3 U1 Cl1 . 3_746 89.76(6) ?
Cl6 U1 Cl1 3_746 3_746 89.42(5) ?
Cl4 U1 Cl2 . 4_567 178.87(6) ?
Cl5 U1 Cl2 2_665 4_567 89.14(5) ?
Cl3 U1 Cl2 . 4_567 91.20(5) ?
Cl6 U1 Cl2 3_746 4_567 88.28(5) ?
Cl1 U1 Cl2 3_746 4_567 89.86(5) ?
Cl7 S1 Cl8 4_467 . 102.92(10) ?
Cl7 S1 Cl9 4_467 . 102.93(10) ?
Cl8 S1 Cl9 . . 102.21(9) ?
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
U1 Cl4 . 2.4869(16) ?
U1 Cl5 2_665 2.5045(16) ?
U1 Cl3 . 2.5151(16) ?
U1 Cl6 3_746 2.5209(14) ?
U1 Cl1 3_746 2.5263(15) ?
U1 Cl2 4_567 2.5297(15) ?
S1 Cl7 4_467 1.975(2) ?
S1 Cl8 . 1.975(2) ?
S1 Cl9 . 1.979(2) ?

_cod_database_fobs_code 1558815
