#------------------------------------------------------------------------------
#$Date: 2026-06-17 00:55:54 +0200 (Wed 17 de Jun de 2026) $
#$Revision: 306580 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721137.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_7721137
loop_
_publ_author_name
'Langwald, Jan'
'Burguera Piña, Sergi'
'Frontera, Antonio'
'Wickleder, Mathias Siegfried'
_publ_section_title
;
 Chalcogen Bonding vs. Weakly Coordinating Anions -- A Solid State Study
 on Halidoselenium Cations in an Oxoanionic Environment
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01140C
_journal_year                    2026
_chemical_formula_moiety         '2(I4 Se2), 2(O13 S4), O3 S'
_chemical_formula_sum            'I8 O29 S9 Se4'
_chemical_formula_weight         2083.58
_chemical_melting_point          ?
_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             2025-09-18
_audit_creation_method
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                102.280(5)
_cell_angle_beta                 97.127(5)
_cell_angle_gamma                94.689(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9380(12)
_cell_length_b                   10.1369(13)
_cell_length_c                   10.4593(15)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.686
_cell_measurement_theta_min      2.542
_cell_volume                     1015.2(2)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation.type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            35166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.245
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0947 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.6521.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0387
_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)+(0.0178P)²+19.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4554
_reflns_number_total             5257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01140c2.cif
_cod_data_source_block           mo_langwald_jl_383
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7721137
_shelx_shelxl_version_number     2018/3
_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   0.495
_shelx_estimated_absorpt_t_max   0.904
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_olex2_refinement_description
;
1. Others
 Fixed Sof: S5(0.5) O51(0.5) O52(0.5) O53(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.45970(4) 0.67551(4) 1.13634(4) 0.01269(9) Uani 1 1 d . . . . .
I2 I 0.19593(5) 0.93774(5) 1.15611(5) 0.01920(11) Uani 1 1 d . . . . .
I3 I 0.21037(4) 0.95930(4) 0.81365(5) 0.01479(10) Uani 1 1 d . . . . .
I4 I 0.48278(4) 0.72096(4) 0.79660(4) 0.01340(10) Uani 1 1 d . . . . .
Se1 Se 0.21800(6) 0.69729(6) 1.05734(7) 0.01056(13) Uani 1 1 d . . . . .
Se2 Se 0.23394(6) 0.71626(6) 0.80412(6) 0.01012(13) Uani 1 1 d . . . . .
S1 S 0.84604(15) 0.67719(15) 0.83313(15) 0.0080(3) Uani 1 1 d . . . . .
S2 S 0.77504(17) 0.52974(16) 0.56158(16) 0.0135(3) Uani 1 1 d . . . . .
S3 S 0.8138(2) 0.78146(18) 0.47216(17) 0.0189(3) Uani 1 1 d . . . . .
S4 S 0.84533(16) 0.65238(15) 0.20124(16) 0.0107(3) Uani 1 1 d . . . . .
O11 O 0.7862(5) 0.5703(5) 0.8843(5) 0.0134(9) Uani 1 1 d . . . . .
O12 O 0.9802(5) 0.7392(5) 0.8933(5) 0.0127(9) Uani 1 1 d . . . . .
O13 O 0.7534(4) 0.7716(4) 0.7986(5) 0.0113(9) Uani 1 1 d . . . . .
O21 O 0.6562(6) 0.4744(5) 0.6018(5) 0.0220(11) Uani 1 1 d . . . . .
O22 O 0.8431(6) 0.4543(6) 0.4658(5) 0.0230(11) Uani 1 1 d . . . . .
O31 O 0.9042(7) 0.8493(6) 0.5872(5) 0.0294(14) Uani 1 1 d . . . . .
O32 O 0.7134(7) 0.8495(6) 0.4113(6) 0.0284(13) Uani 1 1 d . . . . .
O41 O 0.9573(5) 0.5797(5) 0.1672(5) 0.0204(11) Uani 1 1 d . . . . .
O42 O 0.8328(6) 0.7765(5) 0.1589(5) 0.0186(10) Uani 1 1 d . . . . .
O43 O 0.7183(5) 0.5697(5) 0.1961(5) 0.0160(10) Uani 1 1 d . . . . .
O121 O 0.8856(5) 0.5977(5) 0.6812(5) 0.0122(9) Uani 1 1 d . . . . .
O231 O 0.7218(5) 0.6583(5) 0.5060(5) 0.0174(10) Uani 1 1 d . . . . .
O341 O 0.9015(5) 0.7103(5) 0.3726(5) 0.0175(10) Uani 1 1 d . . . . .
S5 S 0.5326(4) 1.0244(4) 0.5041(5) 0.0255(9) Uani 0.5 1 d . . P A -1
O51 O 0.504(3) 0.942(2) 0.591(3) 0.051(7) Uani 0.5 1 d . . P A -1
O52 O 0.469(3) 0.996(2) 0.380(2) 0.056(7) Uani 0.5 1 d . . P A -1
O53 O 0.6264(18) 1.1410(14) 0.5445(16) 0.049(4) Uani 0.5 1 d . . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Se1 Se2 100.84(3) . . ?
I2 Se1 I1 102.76(3) . . ?
I2 Se1 Se2 99.34(3) . . ?
I3 Se2 I4 98.99(3) . . ?
I3 Se2 Se1 102.43(3) . . ?
I4 Se2 Se1 102.10(3) . . ?
O11 S1 O12 117.9(3) . . ?
O11 S1 O13 115.0(3) . . ?
O11 S1 O121 104.9(3) . . ?
O12 S1 O13 114.4(3) . . ?
O12 S1 O121 98.4(3) . . ?
O13 S1 O121 102.7(3) . . ?
O21 S2 O121 112.1(3) . . ?
O21 S2 O231 102.3(3) . . ?
O22 S2 O21 122.5(3) . . ?
O22 S2 O121 106.6(3) . . ?
O22 S2 O231 108.1(3) . . ?
O121 S2 O231 103.6(3) . . ?
O31 S3 O32 121.3(4) . . ?
O31 S3 O231 109.0(3) . . ?
O31 S3 O341 107.0(4) . . ?
O32 S3 O231 101.9(3) . . ?
O32 S3 O341 111.9(3) . . ?
O341 S3 O231 104.2(3) . . ?
O41 S4 O42 117.8(3) . . ?
O41 S4 O43 115.6(3) . . ?
O41 S4 O341 98.4(3) . . ?
O42 S4 O43 115.4(3) . . ?
O42 S4 O341 102.4(3) . . ?
O43 S4 O341 103.2(3) . . ?
S2 O121 S1 122.9(3) . . ?
S3 O231 S2 127.4(3) . . ?
S3 O341 S4 124.2(3) . . ?
O51 S5 O53 121.3(14) . . ?
O52 S5 O51 121.4(15) . . ?
O52 S5 O53 117.3(14) . . ?
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 Se1 2.4846(8) . ?
I2 Se1 2.4756(8) . ?
I3 Se2 2.4759(8) . ?
I4 Se2 2.4809(8) . ?
Se1 Se2 2.7189(10) . ?
S1 O11 1.426(5) . ?
S1 O12 1.433(5) . ?
S1 O13 1.450(4) . ?
S1 O121 1.730(5) . ?
S2 O21 1.415(6) . ?
S2 O22 1.405(5) . ?
S2 O121 1.554(5) . ?
S2 O231 1.636(5) . ?
S3 O31 1.416(6) . ?
S3 O32 1.420(6) . ?
S3 O231 1.612(5) . ?
S3 O341 1.540(5) . ?
S4 O41 1.424(5) . ?
S4 O42 1.430(5) . ?
S4 O43 1.446(5) . ?
S4 O341 1.767(5) . ?
S5 O51 1.40(2) . ?
S5 O52 1.33(3) . ?
S5 O53 1.398(16) . ?
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 67.8(4) . . . . ?
O12 S1 O121 S2 -170.3(3) . . . . ?
O13 S1 O121 S2 -52.8(4) . . . . ?
O21 S2 O121 S1 -32.2(4) . . . . ?
O21 S2 O231 S3 166.8(4) . . . . ?
O22 S2 O121 S1 -168.8(3) . . . . ?
O22 S2 O231 S3 -62.7(5) . . . . ?
O31 S3 O231 S2 -58.5(5) . . . . ?
O31 S3 O341 S4 -161.9(4) . . . . ?
O32 S3 O231 S2 172.0(4) . . . . ?
O32 S3 O341 S4 -26.7(5) . . . . ?
O41 S4 O341 S3 -171.3(4) . . . . ?
O42 S4 O341 S3 67.7(4) . . . . ?
O43 S4 O341 S3 -52.5(4) . . . . ?
O121 S2 O231 S3 50.1(4) . . . . ?
O231 S2 O121 S1 77.3(4) . . . . ?
O231 S3 O341 S4 82.7(4) . . . . ?
O341 S3 O231 S2 55.4(5) . . . . ?
