#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:31:07 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303756 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719659
loop_
_publ_author_name
'Langwald, Jan'
'Gomila, Rosa M.'
'van Gerven, David'
'Frontera, Antonio'
'Wickleder, Mathias S.'
_publ_section_title
;
 Introducing (inter-)halogen polysulfates - a study on the influence of
 halogen bonding on weakly coordinating anions.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16095
_journal_page_last               16105
_journal_paper_doi               10.1039/d5dt02088c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cl2 I O7 S2, Cl2 I'
_chemical_formula_sum            'Cl4 I2 O7 S2'
_chemical_formula_weight         571.72
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-31
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-11-27 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.951(2)
_cell_angle_beta                 113.986(2)
_cell_angle_gamma                100.298(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9212(5)
_cell_length_b                   9.5248(6)
_cell_length_c                   9.6628(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.849
_cell_measurement_theta_min      2.319
_cell_volume                     614.13(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         2.319
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.339
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7583.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0350
_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/[σ²(Fo²)+(0.0111P)²+4.1083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3679
_reflns_number_total             4028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02088c2.cif
_cod_data_source_block           mo_langwald_jl_149
_cod_depositor_comments
'Adding full bibliography for 7719658--7719662.cif.'
_cod_database_code               7719659
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/1
_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, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.00422(4) 0.20282(3) 0.75910(3) 0.01922(7) Uani 1 1 d . . . . .
Cl1 Cl 0.03093(19) 0.45604(14) 0.81583(19) 0.0372(3) Uani 1 1 d . . . . .
Cl2 Cl 0.02287(16) 0.19978(13) 1.00276(12) 0.0259(2) Uani 1 1 d . . . . .
S1 S 0.08388(15) 0.20325(11) 0.41612(12) 0.01790(18) Uani 1 1 d . . . . .
S2 S 0.48013(14) 0.32103(11) 0.66881(12) 0.01641(18) Uani 1 1 d . . . . .
O11 O 0.0094(7) 0.0689(4) 0.2761(5) 0.0520(12) Uani 1 1 d . . . . .
O12 O 0.1365(6) 0.3389(4) 0.3877(6) 0.0468(11) Uani 1 1 d . . . . .
O13 O -0.0335(6) 0.2021(7) 0.4954(5) 0.0597(15) Uani 1 1 d . . . . .
O21 O 0.5559(4) 0.3793(3) 0.5731(3) 0.0204(6) Uani 1 1 d . . . . .
O22 O 0.5936(4) 0.2473(3) 0.7646(4) 0.0207(6) Uani 1 1 d . . . . .
O23 O 0.4159(5) 0.4315(3) 0.7507(4) 0.0227(6) Uani 1 1 d . . . . .
O121 O 0.2816(4) 0.1791(3) 0.5393(4) 0.0213(6) Uani 1 1 d . . . . .
I2 I 0.55078(4) 0.32125(3) 0.30447(3) 0.01620(7) Uani 1 1 d . . . . .
Cl3 Cl 0.49692(17) 0.07523(11) 0.30539(14) 0.0257(2) Uani 1 1 d . . . . .
Cl4 Cl 0.54791(17) 0.24548(12) 0.05810(13) 0.0259(2) Uani 1 1 d . . . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 I1 Cl2 94.46(5) . . ?
Cl1 I1 O13 85.68(15) . . ?
Cl2 I1 O13 177.08(10) . . ?
O11 S1 O121 101.5(2) . . ?
O12 S1 O11 113.1(3) . . ?
O12 S1 O13 115.6(3) . . ?
O12 S1 O121 108.45(19) . . ?
O13 S1 O11 112.5(3) . . ?
O13 S1 O121 104.16(19) . . ?
O21 S2 O23 111.45(18) . . ?
O21 S2 O121 106.01(17) . . ?
O22 S2 O21 115.51(18) . . ?
O22 S2 O23 115.73(18) . . ?
O22 S2 O121 101.49(17) . . ?
O23 S2 O121 105.02(18) . . ?
S1 O13 I1 137.2(2) . . ?
S1 O121 S2 122.81(18) . . ?
Cl4 I2 Cl3 91.52(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cl1 2.2908(12) . ?
I1 Cl2 2.3060(10) . ?
I1 O13 2.440(4) . ?
S1 O11 1.436(4) . ?
S1 O12 1.411(3) . ?
S1 O13 1.425(4) . ?
S1 O121 1.633(3) . ?
S2 O21 1.450(3) . ?
S2 O22 1.421(3) . ?
S2 O23 1.452(3) . ?
S2 O121 1.640(3) . ?
I2 Cl3 2.3085(10) . ?
I2 Cl4 2.3044(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 S1 O13 I1 117.5(5) . . . . ?
O11 S1 O121 S2 145.7(3) . . . . ?
O12 S1 O13 I1 -110.4(5) . . . . ?
O12 S1 O121 S2 26.3(3) . . . . ?
O13 S1 O121 S2 -97.4(3) . . . . ?
O21 S2 O121 S1 -69.0(3) . . . . ?
O22 S2 O121 S1 170.0(2) . . . . ?
O23 S2 O121 S1 49.1(3) . . . . ?
O121 S1 O13 I1 8.4(6) . . . . ?
