#------------------------------------------------------------------------------ #$Date: 2026-06-16 23:55:54 +0100 (Tue, 16 Jun 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 Pi\~na, 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 '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0391P)^2^+4.0666P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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' _shelx_res_file ; TITL mo_langwald_jl_409_a.res in P-1 mo_langwald_jl_409.res created by SHELXL-2018/3 at 08:06:22 on 17-Oct-2025 REM Old TITL mo_Langwald_JL_409 in P-1 REM SHELXT solution in P-1: R1 0.182, Rweak 0.010, Alpha 0.033 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: O21 Cl13 CELL 0.71073 9.196 9.5899 18.7926 100.66 97.718 102.121 ZERR 8 0.0004 0.0003 0.0008 0.002 0.002 0.001 LATT 1 SFAC Cl O S Se UNIT 32 24 8 8 L.S. 20 PLAN 12 SIZE 0.02 0.03 0.21 TEMP -173.15 CONF list 4 fmap 2 53 MORE -1 ACTA SHEL 99 0.74 OMIT -8 -7 4 OMIT 7 8 5 REM REM REM WGHT 0.039100 4.066600 FVAR 0.25335 SE1 4 0.158286 0.110993 0.377526 11.00000 0.01024 0.00762 = 0.00855 0.00212 0.00221 0.00193 CL11 1 0.379730 0.160244 0.443556 11.00000 0.01137 0.01925 = 0.01988 0.00397 -0.00026 0.00285 CL12 1 0.036955 0.150960 0.464761 11.00000 0.01586 0.01118 = 0.01125 0.00163 0.00623 0.00383 CL13 1 0.179226 0.320105 0.350715 11.00000 0.01831 0.01107 = 0.02082 0.00792 0.00604 0.00361 SE2 4 -0.207996 -0.057800 0.107783 11.00000 0.01175 0.00921 = 0.01169 0.00236 0.00021 0.00200 CL21 1 -0.122247 -0.169056 0.019664 11.00000 0.02297 0.01948 = 0.01451 0.00183 0.00461 0.00688 CL22 1 -0.441352 -0.151993 0.064098 11.00000 0.01215 0.02009 = 0.01933 0.00357 -0.00298 -0.00004 CL23 1 -0.198826 0.143971 0.073605 11.00000 0.02014 0.01642 = 0.03157 0.01200 0.00103 0.00469 SE3 4 0.179834 -0.374609 0.164963 11.00000 0.01141 0.00816 = 0.00748 0.00194 0.00190 0.00332 CL31 1 0.200203 -0.428131 0.052236 11.00000 0.01921 0.01638 = 0.00821 0.00066 0.00436 0.00502 CL32 1 0.413687 -0.297807 0.211482 11.00000 0.01162 0.02498 = 0.01575 0.00328 -0.00025 0.00291 CL33 1 0.150725 -0.591564 0.183501 11.00000 0.02744 0.01192 = 0.02238 0.00925 0.00313 0.00653 SE4 4 0.760207 0.486221 0.345049 11.00000 0.01040 0.00802 = 0.00892 0.00178 0.00167 0.00107 CL41 1 0.760337 0.463711 0.456145 11.00000 0.03350 0.01903 = 0.01088 0.00492 0.00646 -0.00003 CL42 1 0.532214 0.371652 0.301139 11.00000 0.01101 0.02256 = 0.02911 0.00329 -0.00041 -0.00252 CL43 1 0.726165 0.702777 0.358678 11.00000 0.02035 0.01299 = 0.01826 0.00083 0.00210 0.00821 CL1 1 0.366876 0.138429 0.136165 11.00000 0.01621 0.02121 = 0.01889 0.00895 0.00494 0.00220 S1 3 0.206084 0.018914 0.180655 11.00000 0.01339 0.00881 = 0.01303 0.00365 0.00209 0.00293 O11 2 0.187138 -0.128068 0.139480 11.00000 0.03100 0.00898 = 0.02387 0.00574 0.00281 0.00641 O12 2 0.272402 0.045543 0.256885 11.00000 0.02080 0.02290 = 0.01153 0.00198 0.00333 0.00700 O13 2 0.075461 0.077639 0.166069 11.00000 0.01501 0.01535 = 0.02100 0.00177 0.00001 0.00284 CL2 1 -0.365930 0.007343 0.352514 11.00000 0.02352 0.02253 = 0.04056 0.01258 0.01785 0.00971 S2 3 -0.220138 0.091680 0.289859 11.00000 0.01264 0.01083 = 0.01305 0.00110 0.00040 0.00332 O21 2 -0.309766 0.055431 0.217175 11.00000 0.02007 0.04739 = 0.01655 0.00116 -0.00437 0.02000 O22 2 -0.174593 0.245628 0.323583 11.00000 0.01781 0.00896 = 0.03929 0.00606 0.00447 0.00470 O23 2 -0.097792 0.017936 0.296950 11.00000 0.01356 0.01261 = 0.01931 -0.00097 0.00117 0.00510 CL3 1 -0.418570 -0.546102 0.085847 11.00000 0.01359 0.02152 = 0.01914 -0.00284 -0.00132 -0.00073 S3 3 -0.218627 -0.431042 0.153488 11.00000 0.01201 0.01012 = 0.00799 0.00188 0.00143 0.00130 O31 2 -0.211404 -0.500728 0.215080 11.00000 0.02740 0.02123 = 0.00992 0.00567 0.00449 0.00688 O32 2 -0.234587 -0.282366 0.170204 11.00000 0.02579 0.01354 = 0.01447 0.00452 0.00248 0.00362 O33 2 -0.107543 -0.454000 0.107938 11.00000 0.01308 0.02564 = 0.01226 0.00619 0.00475 0.00235 CL4 1 0.355087 -0.290389 0.401413 11.00000 0.01133 0.02555 = 0.02204 0.00910 0.00182 0.00550 S4 3 0.137456 -0.272192 0.371168 11.00000 0.01054 0.00807 = 0.01095 0.00242 0.00244 0.00235 O41 2 0.122601 -0.275336 0.293795 11.00000 0.02020 0.02417 = 0.01064 0.00517 0.00229 0.00978 O42 2 0.133316 -0.134727 0.416114 11.00000 0.02643 0.00642 = 0.01691 0.00462 0.00623 0.00368 O43 2 0.047661 -0.397905 0.390199 11.00000 0.01386 0.01390 = 0.02678 0.01002 0.00130 0.00184 HKLF 4 REM mo_langwald_jl_409_a.res in P-1 REM wR2 = 0.0935, GooF = S = 1.060, Restrained GooF = 1.060 for all data REM R1 = 0.0404 for 6564 Fo > 4sig(Fo) and 0.0541 for all 8070 data REM 325 parameters refined using 0 restraints END WGHT 0.0391 4.0667 REM Highest difference peak 0.945, deepest hole -0.889, 1-sigma level 0.189 Q1 1 -0.1933 -0.1260 0.0775 11.00000 0.05 0.95 Q2 1 0.8006 0.4223 0.3340 11.00000 0.05 0.89 Q3 1 0.4621 0.3786 0.3992 11.00000 0.05 0.85 Q4 1 0.2353 0.1400 0.3573 11.00000 0.05 0.83 Q5 1 -0.1874 -0.0139 0.0762 11.00000 0.05 0.80 Q6 1 0.1226 0.0809 0.0997 11.00000 0.05 0.78 Q7 1 -0.2369 0.1562 0.3154 11.00000 0.05 0.76 Q8 1 0.1552 -0.3173 0.1962 11.00000 0.05 0.75 Q9 1 0.0937 -0.3545 0.1453 11.00000 0.05 0.75 Q10 1 0.2047 -0.0453 0.1413 11.00000 0.05 0.74 Q11 1 0.5844 0.4029 0.3403 11.00000 0.05 0.73 Q12 1 0.5643 0.4243 0.2771 11.00000 0.05 0.70 ; _shelx_res_checksum 90309 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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se1 0.0102(2) 0.00762(19) 0.0085(2) 0.00212(15) 0.00221(15) 0.00193(16) Cl11 0.0114(5) 0.0193(5) 0.0199(6) 0.0040(4) -0.0003(4) 0.0029(4) Cl12 0.0159(5) 0.0112(5) 0.0113(5) 0.0016(4) 0.0062(4) 0.0038(4) Cl13 0.0183(5) 0.0111(5) 0.0208(6) 0.0079(4) 0.0060(4) 0.0036(4) Se2 0.0118(2) 0.0092(2) 0.0117(2) 0.00236(16) 0.00021(16) 0.00200(16) Cl21 0.0230(6) 0.0195(6) 0.0145(5) 0.0018(4) 0.0046(4) 0.0069(5) Cl22 0.0121(5) 0.0201(6) 0.0193(6) 0.0036(4) -0.0030(4) 0.0000(4) Cl23 0.0201(6) 0.0164(5) 0.0316(7) 0.0120(5) 0.0010(5) 0.0047(5) Se3 0.0114(2) 0.00816(19) 0.00748(19) 0.00194(15) 0.00190(15) 0.00332(16) Cl31 0.0192(5) 0.0164(5) 0.0082(5) 0.0007(4) 0.0044(4) 0.0050(4) Cl32 0.0116(5) 0.0250(6) 0.0158(5) 0.0033(4) -0.0002(4) 0.0029(4) Cl33 0.0274(6) 0.0119(5) 0.0224(6) 0.0092(4) 0.0031(5) 0.0065(5) Se4 0.0104(2) 0.00802(19) 0.0089(2) 0.00178(15) 0.00167(16) 0.00107(16) Cl41 0.0335(7) 0.0190(6) 0.0109(5) 0.0049(4) 0.0065(5) 0.0000(5) Cl42 0.0110(5) 0.0226(6) 0.0291(6) 0.0033(5) -0.0004(5) -0.0025(5) Cl43 0.0203(6) 0.0130(5) 0.0183(5) 0.0008(4) 0.0021(4) 0.0082(4) Cl1 0.0162(5) 0.0212(6) 0.0189(6) 0.0089(4) 0.0049(4) 0.0022(4) S1 0.0134(5) 0.0088(5) 0.0130(5) 0.0037(4) 0.0021(4) 0.0029(4) O11 0.031(2) 0.0090(15) 0.0239(18) 0.0057(14) 0.0028(15) 0.0064(14) O12 0.0208(18) 0.0229(18) 0.0115(16) 0.0020(13) 0.0033(13) 0.0070(14) O13 0.0150(16) 0.0154(16) 0.0210(17) 0.0018(13) 0.0000(13) 0.0028(13) Cl2 0.0235(6) 0.0225(6) 0.0406(8) 0.0126(5) 0.0179(6) 0.0097(5) S2 0.0126(5) 0.0108(5) 0.0131(5) 0.0011(4) 0.0004(4) 0.0033(4) O21 0.0201(19) 0.047(2) 0.0166(18) 0.0012(16) -0.0044(15) 0.0200(18) O22 0.0178(17) 0.0090(15) 0.039(2) 0.0061(14) 0.0045(15) 0.0047(13) O23 0.0136(16) 0.0126(15) 0.0193(17) -0.0010(13) 0.0012(13) 0.0051(13) Cl3 0.0136(5) 0.0215(6) 0.0191(6) -0.0028(4) -0.0013(4) -0.0007(4) S3 0.0120(5) 0.0101(5) 0.0080(5) 0.0019(4) 0.0014(4) 0.0013(4) O31 0.0274(19) 0.0212(18) 0.0099(16) 0.0057(13) 0.0045(14) 0.0069(15) O32 0.0258(19) 0.0135(16) 0.0145(16) 0.0045(13) 0.0025(14) 0.0036(14) O33 0.0131(16) 0.0256(18) 0.0123(16) 0.0062(13) 0.0048(13) 0.0024(14) Cl4 0.0113(5) 0.0256(6) 0.0220(6) 0.0091(5) 0.0018(4) 0.0055(5) S4 0.0105(5) 0.0081(5) 0.0109(5) 0.0024(4) 0.0024(4) 0.0024(4) O41 0.0202(17) 0.0242(18) 0.0106(15) 0.0052(13) 0.0023(13) 0.0098(14) O42 0.0264(18) 0.0064(14) 0.0169(16) 0.0046(12) 0.0062(14) 0.0037(13) O43 0.0139(16) 0.0139(16) 0.0268(18) 0.0100(14) 0.0013(14) 0.0018(13) 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) . ?