# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_langwald_jl_409
_database_code_depnum_ccdc_archive 'CCDC 2499372'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V156 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Cl4 O3 S Se'
_chemical_formula_moiety         'Cl3 Se, Cl O3 S'
_chemical_formula_weight         300.82
_chemical_melting_point          'not measured'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   9.1960(4)
_cell_length_b                   9.5899(3)
_cell_length_c                   18.7926(8)
_cell_angle_alpha                100.660(2)
_cell_angle_beta                 97.718(2)
_cell_angle_gamma                102.1210(10)
_cell_volume                     1566.32(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.242
_cell_measurement_theta_max      30.493
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4488
_exptl_absorpt_correction_T_max  0.7461
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.883
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            36329
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8070
_reflns_number_gt                6564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+4.0666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         8070
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_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_extinction_coef       .

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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_audit_creation_date             2025-10-17
_exptl_crystal_colour_primary    colourless
_diffrn_measurement.device       'KAPPA diffractometer'

_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_radiation.type           'Mo K\a'

_diffrn_source_power             0.07
_olex2_refinement_description    
;
;

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_
_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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_langwald_jl_383
_database_code_depnum_ccdc_archive 'CCDC 2492707'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'I8 O29 S9 Se4'
_chemical_formula_moiety         '2(I4 Se2), 2(O13 S4), O3 S'
_chemical_formula_weight         2083.58
_chemical_melting_point          'not measured'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   9.9380(12)
_cell_length_b                   10.1369(13)
_cell_length_c                   10.4593(15)
_cell_angle_alpha                102.280(5)
_cell_angle_beta                 97.127(5)
_cell_angle_gamma                94.689(5)
_cell_volume                     1015.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.542
_cell_measurement_theta_max      28.686
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.408
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    10.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4863
_exptl_absorpt_correction_T_max  0.7458
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            35166
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5257
_reflns_number_gt                4554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+19.2725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         5257
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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_extinction_coef       .

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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_audit_creation_date             2025-09-18
_exptl_crystal_colour_primary    red
_diffrn_measurement.device       'KAPPA diffractometer'

_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_radiation.type           'Mo K\a'

_diffrn_source_power             0.07
_olex2_refinement_description    
;
1. Others
 Fixed Sof: S5(0.5) O51(0.5) O52(0.5) O53(0.5)
;

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_
_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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_langwald_seocl2
_database_code_depnum_ccdc_archive 'CCDC 2516864'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V156 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Cl2 O Se'
_chemical_formula_moiety         'Cl2 O Se'
_chemical_formula_weight         165.86
_chemical_melting_point          'not measured'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.6148(9)
_cell_length_b                   4.3852(2)
_cell_length_c                   28.1888(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.249(2)
_cell_angle_gamma                90
_cell_volume                     2399.57(19)
_cell_formula_units_Z            24
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.723
_cell_measurement_theta_max      32.198
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.755
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3013
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1445 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.4036.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.056
_shelx_estimated_absorpt_T_max   0.420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            39501
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_theta_min         2.723
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6087
_reflns_number_gt                5184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+11.9057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         6087
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_audit_creation_date             2025-12-15
_exptl_crystal_colour_primary    colourless
_diffrn_measurement.device       'KAPPA diffractometer'

_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_radiation.type           'Mo K\a'

_diffrn_source_power             0.07
_olex2_refinement_description    
;
;

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 0.13696(2) 0.23262(8) 0.54933(2) 0.02001(9) Uani 1 1 d . . . . .
Cl11 Cl 0.07078(6) 0.2317(3) 0.48082(4) 0.0360(3) Uani 1 1 d . . . . .
Cl12 Cl 0.05358(6) 0.2442(3) 0.59266(4) 0.0350(2) Uani 1 1 d . . . . .
O1 O 0.16813(14) 0.5745(6) 0.55385(10) 0.0234(6) Uani 1 1 d . . . . .
Se2 Se 0.24762(2) 0.73604(8) 0.64686(2) 0.02084(9) Uani 1 1 d . . . . .
Cl21 Cl 0.15229(6) 0.7313(3) 0.67784(4) 0.0356(2) Uani 1 1 d . . . . .
Cl22 Cl 0.31510(6) 0.7592(4) 0.71502(4) 0.0460(3) Uani 1 1 d . . . . .
O2 O 0.25070(17) 1.0766(6) 0.62578(11) 0.0294(7) Uani 1 1 d . . . . .
Se3 Se 0.37792(2) 0.23723(8) 0.58569(2) 0.02151(9) Uani 1 1 d . . . . .
Cl31 Cl 0.43855(7) 0.2318(3) 0.65621(4) 0.0418(3) Uani 1 1 d . . . . .
Cl32 Cl 0.46448(7) 0.2472(4) 0.54515(5) 0.0528(4) Uani 1 1 d . . . . .
O3 O 0.34815(15) 0.5810(7) 0.58075(12) 0.0298(7) Uani 1 1 d . . . . .
Se4 Se 0.26713(2) 0.73161(8) 0.48935(2) 0.02092(9) Uani 1 1 d . . . . .
Cl41 Cl 0.18611(6) 0.7165(3) 0.42781(4) 0.0327(2) Uani 1 1 d . . . . .
Cl42 Cl 0.35345(6) 0.7406(3) 0.44840(5) 0.0456(3) Uani 1 1 d . . . . .
O4 O 0.26386(17) 1.0779(6) 0.50835(10) 0.0286(6) Uani 1 1 d . . . . .
Se5 Se 0.68533(2) -0.06623(9) 0.70484(2) 0.02028(9) Uani 1 1 d . . . . .
Cl51 Cl 0.59428(5) -0.2396(3) 0.65882(4) 0.0344(2) Uani 1 1 d . . . . .
Cl52 Cl 0.75845(5) -0.2297(3) 0.65819(4) 0.0300(2) Uani 1 1 d . . . . .
O5 O 0.69492(14) -0.3108(7) 0.74787(10) 0.0249(6) Uani 1 1 d . . . . .
Se6 Se 0.57880(2) 0.45512(9) 0.78895(2) 0.02087(9) Uani 1 1 d . . . . .
Cl61 Cl 0.47302(5) 0.6090(3) 0.76864(4) 0.0342(2) Uani 1 1 d . . . . .
Cl62 Cl 0.56117(6) 0.2295(3) 0.85579(4) 0.0338(2) Uani 1 1 d . . . . .
O6 O 0.58585(16) 0.1761(7) 0.75361(11) 0.0309(7) Uani 1 1 d . . . . .


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 2.1670(11) . ?
Se1 Cl12 2.1777(11) . ?
Se1 O1 1.617(3) . ?
Se2 Cl21 2.1744(11) . ?
Se2 Cl22 2.1734(12) . ?
Se2 O2 1.612(3) . ?
Se3 Cl31 2.1651(12) . ?
Se3 Cl32 2.1788(13) . ?
Se3 O3 1.616(3) . ?
Se4 Cl41 2.1791(11) . ?
Se4 Cl42 2.1820(12) . ?
Se4 O4 1.614(3) . ?
Se5 Cl51 2.1876(11) . ?
Se5 Cl52 2.2001(10) . ?
Se5 O5 1.610(3) . ?
Se6 Cl61 2.1789(11) . ?
Se6 Cl62 2.1992(11) . ?
Se6 O6 1.596(3) . ?

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
Cl11 Se1 Cl12 95.61(4) . . ?
O1 Se1 Cl11 104.09(11) . . ?
O1 Se1 Cl12 103.89(10) . . ?
Cl22 Se2 Cl21 95.46(5) . . ?
O2 Se2 Cl21 103.70(12) . . ?
O2 Se2 Cl22 103.44(12) . . ?
Cl31 Se3 Cl32 96.61(6) . . ?
O3 Se3 Cl31 103.51(12) . . ?
O3 Se3 Cl32 103.61(12) . . ?
Cl41 Se4 Cl42 96.43(5) . . ?
O4 Se4 Cl41 103.50(12) . . ?
O4 Se4 Cl42 103.25(12) . . ?
Cl51 Se5 Cl52 94.54(4) . . ?
O5 Se5 Cl51 102.28(11) . . ?
O5 Se5 Cl52 102.57(11) . . ?
Cl61 Se6 Cl62 95.94(5) . . ?
O6 Se6 Cl61 103.76(12) . . ?
O6 Se6 Cl62 103.19(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_Langwald_JL_390
_database_code_depnum_ccdc_archive 'CCDC 2492705'
loop_
_audit_author_name
_audit_author_address
'Christian Logemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;

loop_
_publ_author_phone
''
''
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Cl6 O7 S2 Se2'
_chemical_formula_moiety         '2(Cl3 Se), O7 S2'
_chemical_formula_weight         546.762
_chemical_melting_point          'not measured'
_space_group_crystal_system      monoclinic
_symmetry_Int_Tables_number      15
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_cell_length_a                   12.0088(4)
_cell_length_b                   18.3082(7)
_cell_length_c                   8.9012(3)
_cell_angle_alpha                90
_cell_angle_beta                 132.218(1)
_cell_angle_gamma                90
_cell_volume                     1449.35(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.225
_cell_measurement_theta_max      30.495
_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_F_000             1036.888
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1255 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.6644.
The λ/2 correction factor is Not present.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N2
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          ?
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            28440
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_reflns_Laue_measured_fraction_max 0.9919
_diffrn_reflns_Laue_measured_fraction_full 0.9962
_diffrn_reflns_point_group_measured_fraction_max 0.9919
_diffrn_reflns_point_group_measured_fraction_full 0.9962
_reflns_number_total             2212
_reflns_number_gt                1959
_reflns_threshold_expression     I>=2u(I)
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?
_reflns_limit_h_min              -17
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              12
_reflns_special_details          ?
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²+0.4715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         2212
_refine_ls_number_parameters     78
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0331
_refine_ls_wR_factor_gt          0.0318
_refine_ls_goodness_of_fit_ref   1.0072
_refine_ls_restrained_S_all      1.0072
_refine_ls_shift/su_max          -0.0000
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.5718
_refine_diff_density_min         -0.6922
_refine_diff_density_rms         0.1328
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cl 0.14908 0.15974 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_geom_special_details            ?
_audit_creation_date             2025-08-29
_exptl_crystal_colour_primary    yellow
_diffrn_measurement.device       'KAPPA diffractometer'

_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_radiation.type           'Mo K\a'

_diffrn_source_power             0.07
_refine_ls_d_res_high            0.6995
_refine_ls_d_res_low             9.1541
_olex2_refinement_description    
;
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         r2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   2
   DATE:           2025-08-29_16-56-50
;

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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.751910(11) 0.370835(6) 0.736743(17) 0.01524(4) Uani 1.000000 1 . . .
S1 S 0.38444(3) 0.324135(15) 0.25921(4) 0.01287(6) Uani 1.000000 1 . . .
Cl3 Cl 0.99065(3) 0.38235(2) 0.94455(6) 0.03196(9) Uani 1.000000 1 . . .
Cl2 Cl 0.70029(4) 0.483923(19) 0.70156(7) 0.03982(10) Uani 1.000000 1 . . .
Cl1 Cl 0.72755(5) 0.34724(3) 0.94675(6) 0.04254(10) Uani 1.000000 1 . . .
O121 O 0.5 0.28221(6) 0.25 0.0138(2) Uani 1.000000 2 S T P
O12 O 0.30955(10) 0.37965(4) 0.10421(14) 0.02072(19) Uani 1.000000 1 . . .
O11 O 0.28879(9) 0.26545(5) 0.21943(14) 0.02172(19) Uani 1.000000 1 . . .
O13 O 0.47542(10) 0.35391(6) 0.46108(14) 0.0260(2) Uani 1.000000 1 . . .


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 Cl3 2.1350(3) . ?
Se1 Cl2 2.1233(4) . ?
Se1 Cl1 2.1217(4) . ?
S1 O121 1.6354(6) . ?
S1 O12 1.4414(9) . ?
S1 O11 1.4327(8) . ?
S1 O13 1.4427(9) . ?

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
Cl2 Se1 Cl3 96.922(15) . . ?
Cl1 Se1 Cl3 99.013(17) . . ?
Cl1 Se1 Cl2 97.412(18) . . ?
O12 S1 O121 106.72(4) . . ?
O11 S1 O121 101.66(5) . . ?
O11 S1 O12 114.28(5) . . ?
O13 S1 O121 106.37(4) . . ?
O13 S1 O12 112.89(6) . . ?
O13 S1 O11 113.68(6) . . ?
S1 O121 S1 124.02(7) 2_655 . ?

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
S1 O121 S1 O12 47.62(4) . . 2_655 2_655 ?
S1 O121 S1 O11 167.64(4) . . 2_655 2_655 ?
S1 O121 S1 O13 -73.15(5) . . 2_655 2_655 ?
O12 S1 O121 S1 47.62(5) . . . 2_655 ?
O11 S1 O121 S1 167.64(4) . . . 2_655 ?
O13 S1 O121 S1 -73.15(5) . . . 2_655 ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
