#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:31:07 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303756 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719661.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_7719661
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, H O7 S2'
_chemical_formula_sum            'Cl2 H I O7 S2'
_chemical_formula_weight         374.93
_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_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-03
_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                82.489(2)
_cell_angle_beta                 78.136(2)
_cell_angle_gamma                85.217(2)
_cell_formula_units_Z            2
_cell_length_a                   5.3543(3)
_cell_length_b                   8.4943(5)
_cell_length_c                   9.8162(7)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    104.00
_cell_measurement_theta_max      40.238
_cell_measurement_theta_min      3.412
_cell_volume                     432.43(5)
_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      104.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.294
_diffrn_reflns_theta_min         2.135
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7831.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0261
_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)+(0.0248P)²+0.8617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5070
_reflns_number_total             5439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02088c2.cif
_cod_data_source_block           mo_langwald_jl_149_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719658--7719662.cif.'
_cod_database_code               7719661
_olex2_refinement_description
;
1. Restrained distances
 O13-H13
 1.23 with sigma of 0.02
;
_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.
;
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.954
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 0.56955(2) 0.15835(2) 0.25591(2) 0.01004(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78545(9) 0.15661(6) 0.03010(5) 0.01873(7) Uani 1 1 d . . . . .
Cl2 Cl 0.24331(8) 0.32827(5) 0.19594(5) 0.01628(7) Uani 1 1 d . . . . .
S1 S 0.29965(7) 0.35188(5) 0.76415(4) 0.01064(6) Uani 1 1 d . . . . .
S2 S 0.07088(7) 0.17170(5) 0.60095(4) 0.01100(6) Uani 1 1 d . . . . .
O11 O 0.1980(3) 0.47266(17) 0.85008(15) 0.0160(2) Uani 1 1 d . . . . .
O12 O 0.3978(3) 0.20289(16) 0.81994(15) 0.0160(2) Uani 1 1 d . . . . .
O13 O 0.4929(3) 0.42688(17) 0.63830(15) 0.0150(2) Uani 1 1 d D . . . .
O21 O -0.1421(2) 0.22057(19) 0.53365(15) 0.0168(2) Uani 1 1 d . . . . .
O22 O 0.3203(2) 0.17004(18) 0.51020(14) 0.0156(2) Uani 1 1 d . . . . .
O23 O 0.0348(3) 0.03146(16) 0.70216(16) 0.0158(2) Uani 1 1 d . . . . .
O121 O 0.0643(2) 0.32138(16) 0.69305(14) 0.01288(19) Uani 1 1 d . . . . .
H13 H 0.656(9) 0.331(6) 0.593(6) 0.10(2) Uiso 1 1 d 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'
H H 0.0000 0.0000 '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 93.896(18) . . ?
O11 S1 O13 107.86(8) . . ?
O11 S1 O121 103.33(8) . . ?
O12 S1 O11 121.81(9) . . ?
O12 S1 O13 111.12(9) . . ?
O12 S1 O121 108.25(8) . . ?
O13 S1 O121 102.54(7) . . ?
O21 S2 O22 116.03(9) . . ?
O21 S2 O23 114.83(9) . . ?
O21 S2 O121 100.19(8) . . ?
O22 S2 O23 112.90(9) . . ?
O22 S2 O121 105.20(8) . . ?
O23 S2 O121 105.70(8) . . ?
S1 O13 H13 112(3) . . ?
S1 O121 S2 122.37(8) . . ?
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 2.2807(5) . ?
I1 Cl2 2.2938(4) . ?
S1 O11 1.4159(14) . ?
S1 O12 1.4157(14) . ?
S1 O13 1.5430(14) . ?
S1 O121 1.6143(13) . ?
S2 O21 1.4380(14) . ?
S2 O22 1.4451(13) . ?
S2 O23 1.4468(15) . ?
S2 O121 1.6477(13) . ?
O13 H13 1.199(19) . ?
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 O121 S2 -170.63(10) . . . . ?
O12 S1 O121 S2 -40.20(12) . . . . ?
O13 S1 O121 S2 77.32(11) . . . . ?
O21 S2 O121 S1 -165.83(10) . . . . ?
O22 S2 O121 S1 -45.11(12) . . . . ?
O23 S2 O121 S1 74.58(11) . . . . ?
