#------------------------------------------------------------------------------
#$Date: 2026-06-17 00:55:54 +0200 (Wed 17 de Jun de 2026) $
#$Revision: 306580 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721136.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_7721136
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         'Cl3 Se, Cl O3 S'
_chemical_formula_sum            'Cl4 O3 S Se'
_chemical_formula_weight         300.82
_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             2025-10-17
_audit_creation_method
;FinalCif V156 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-11-12 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                100.660(2)
_cell_angle_beta                 97.718(2)
_cell_angle_gamma                102.1210(10)
_cell_formula_units_Z            8
_cell_length_a                   9.1960(4)
_cell_length_b                   9.5899(3)
_cell_length_c                   18.7926(8)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.493
_cell_measurement_theta_min      2.242
_cell_volume                     1566.32(11)
_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 0.998
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.227
_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    6.360
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.6015.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0404
_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)+(0.0391P)²+4.0666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6564
_reflns_number_total             8070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01140c2.cif
_cod_data_source_block           mo_langwald_jl_409
_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               7721136
_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   0.349
_shelx_estimated_absorpt_t_max   0.883
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_olex2_refinement_description
;
;
_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
Se1 Se 0.15829(5) 0.11099(4) 0.37753(2) 0.00874(9) Uani 1 1 d . . . . .
Cl11 Cl 0.37973(12) 0.16024(12) 0.44356(6) 0.0173(2) Uani 1 1 d . . . . .
Cl12 Cl 0.03695(12) 0.15096(11) 0.46476(6) 0.0124(2) Uani 1 1 d . . . . .
Cl13 Cl 0.17923(13) 0.32011(11) 0.35072(6) 0.0159(2) Uani 1 1 d . . . . .
Se2 Se -0.20800(5) -0.05780(5) 0.10778(2) 0.01114(10) Uani 1 1 d . . . . .
Cl21 Cl -0.12225(14) -0.16906(13) 0.01966(6) 0.0189(2) Uani 1 1 d . . . . .
Cl22 Cl -0.44135(12) -0.15199(13) 0.06410(6) 0.0185(2) Uani 1 1 d . . . . .
Cl23 Cl -0.19883(14) 0.14397(13) 0.07361(7) 0.0221(2) Uani 1 1 d . . . . .
Se3 Se 0.17983(5) -0.37461(4) 0.16496(2) 0.00882(9) Uani 1 1 d . . . . .
Cl31 Cl 0.20020(13) -0.42813(12) 0.05224(6) 0.0146(2) Uani 1 1 d . . . . .
Cl32 Cl 0.41369(12) -0.29781(13) 0.21148(6) 0.0181(2) Uani 1 1 d . . . . .
Cl33 Cl 0.15073(14) -0.59156(12) 0.18350(7) 0.0197(2) Uani 1 1 d . . . . .
Se4 Se 0.76021(5) 0.48622(4) 0.34505(2) 0.00931(9) Uani 1 1 d . . . . .
Cl41 Cl 0.76034(15) 0.46371(13) 0.45615(6) 0.0217(3) Uani 1 1 d . . . . .
Cl42 Cl 0.53221(13) 0.37165(13) 0.30114(7) 0.0226(2) Uani 1 1 d . . . . .
Cl43 Cl 0.72616(13) 0.70278(12) 0.35868(6) 0.0170(2) Uani 1 1 d . . . . .
Cl1 Cl 0.36688(13) 0.13843(13) 0.13617(6) 0.0183(2) Uani 1 1 d . . . . .
S1 S 0.20608(12) 0.01891(11) 0.18066(6) 0.0116(2) Uani 1 1 d . . . . .
O11 O 0.1871(4) -0.1281(3) 0.13948(19) 0.0210(7) Uani 1 1 d . . . . .
O12 O 0.2724(4) 0.0455(4) 0.25689(17) 0.0183(7) Uani 1 1 d . . . . .
O13 O 0.0755(4) 0.0776(4) 0.16607(18) 0.0179(7) Uani 1 1 d . . . . .
Cl2 Cl -0.36593(15) 0.00734(14) 0.35251(8) 0.0263(3) Uani 1 1 d . . . . .
S2 S -0.22014(12) 0.09168(12) 0.28986(6) 0.0125(2) Uani 1 1 d . . . . .
O21 O -0.3098(4) 0.0554(5) 0.21718(19) 0.0277(9) Uani 1 1 d . . . . .
O22 O -0.1746(4) 0.2456(3) 0.3236(2) 0.0218(8) Uani 1 1 d . . . . .
O23 O -0.0978(4) 0.0179(3) 0.29695(18) 0.0156(7) Uani 1 1 d . . . . .
Cl3 Cl -0.41857(13) -0.54610(13) 0.08585(6) 0.0202(2) Uani 1 1 d . . . . .
S3 S -0.21863(12) -0.43104(11) 0.15349(6) 0.0103(2) Uani 1 1 d . . . . .
O31 O -0.2114(4) -0.5007(4) 0.21508(17) 0.0190(7) Uani 1 1 d . . . . .
O32 O -0.2346(4) -0.2824(3) 0.17020(18) 0.0180(7) Uani 1 1 d . . . . .
O33 O -0.1075(4) -0.4540(4) 0.10794(17) 0.0168(7) Uani 1 1 d . . . . .
Cl4 Cl 0.35509(12) -0.29039(13) 0.40141(6) 0.0191(2) Uani 1 1 d . . . . .
S4 S 0.13746(12) -0.27219(11) 0.37117(6) 0.0097(2) Uani 1 1 d . . . . .
O41 O 0.1226(4) -0.2753(4) 0.29380(17) 0.0175(7) Uani 1 1 d . . . . .
O42 O 0.1333(4) -0.1347(3) 0.41611(17) 0.0161(7) Uani 1 1 d . . . . .
O43 O 0.0477(4) -0.3979(3) 0.39020(19) 0.0179(7) 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'
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
Cl12 Se1 Cl11 97.60(5) . . ?
Cl12 Se1 Cl13 96.44(4) . . ?
Cl13 Se1 Cl11 95.93(5) . . ?
Cl21 Se2 Cl23 98.61(5) . . ?
Cl22 Se2 Cl21 96.69(5) . . ?
Cl22 Se2 Cl23 96.34(5) . . ?
Cl31 Se3 Cl33 96.74(5) . . ?
Cl32 Se3 Cl31 98.42(5) . . ?
Cl32 Se3 Cl33 97.61(5) . . ?
Cl41 Se4 Cl43 97.95(5) . . ?
Cl42 Se4 Cl41 97.63(5) . . ?
Cl42 Se4 Cl43 97.44(5) . . ?
O11 S1 Cl1 103.10(15) . . ?
O11 S1 O13 113.5(2) . . ?
O12 S1 Cl1 104.02(15) . . ?
O12 S1 O11 115.2(2) . . ?
O12 S1 O13 114.9(2) . . ?
O13 S1 Cl1 104.17(15) . . ?
O21 S2 Cl2 103.89(18) . . ?
O21 S2 O22 115.0(2) . . ?
O21 S2 O23 114.1(2) . . ?
O22 S2 Cl2 103.80(16) . . ?
O22 S2 O23 113.4(2) . . ?
O23 S2 Cl2 105.01(15) . . ?
O31 S3 Cl3 104.14(16) . . ?
O31 S3 O32 115.19(19) . . ?
O31 S3 O33 113.8(2) . . ?
O32 S3 Cl3 104.33(15) . . ?
O33 S3 Cl3 102.85(15) . . ?
O33 S3 O32 114.6(2) . . ?
O41 S4 Cl4 104.29(14) . . ?
O41 S4 O42 114.53(19) . . ?
O41 S4 O43 115.4(2) . . ?
O42 S4 Cl4 104.01(15) . . ?
O42 S4 O43 113.9(2) . . ?
O43 S4 Cl4 102.78(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
Se1 Cl11 2.1472(12) . ?
Se1 Cl12 2.1255(11) . ?
Se1 Cl13 2.1331(11) . ?
Se2 Cl21 2.1337(12) . ?
Se2 Cl22 2.1292(12) . ?
Se2 Cl23 2.1377(12) . ?
Se3 Cl31 2.1286(11) . ?
Se3 Cl32 2.1268(12) . ?
Se3 Cl33 2.1404(11) . ?
Se4 Cl41 2.1381(11) . ?
Se4 Cl42 2.1252(12) . ?
Se4 Cl43 2.1387(11) . ?
Cl1 S1 2.0430(15) . ?
S1 O11 1.440(3) . ?
S1 O12 1.433(3) . ?
S1 O13 1.445(3) . ?
Cl2 S2 2.0394(16) . ?
S2 O21 1.438(4) . ?
S2 O22 1.442(3) . ?
S2 O23 1.453(3) . ?
Cl3 S3 2.0531(16) . ?
S3 O31 1.440(3) . ?
S3 O32 1.445(3) . ?
S3 O33 1.444(3) . ?
Cl4 S4 2.0583(15) . ?
S4 O41 1.436(3) . ?
S4 O42 1.439(3) . ?
S4 O43 1.444(3) . ?
