#------------------------------------------------------------------------------ #$Date: 2026-06-16 23:55:54 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306580 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721138.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_7721138 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 'Cl2 O Se' _chemical_formula_sum 'Cl2 O Se' _chemical_formula_weight 165.86 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_primary dual _audit_creation_date 2025-12-15 _audit_creation_method ;FinalCif V156 by Daniel Kratzert, Freiburg 2025, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2025-12-17 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.249(2) _cell_angle_gamma 90 _cell_formula_units_Z 24 _cell_length_a 19.6148(9) _cell_length_b 4.3852(2) _cell_length_c 28.1888(13) _cell_measurement_reflns_used 9983 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 32.198 _cell_measurement_theta_min 2.723 _cell_volume 2399.57(19) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_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 0.981 _diffrn_measured_fraction_theta_max 0.987 _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 0.0335 _diffrn_reflns_av_unetI/netI 0.0228 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 39501 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.699 _diffrn_reflns_theta_min 2.723 _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 10.500 _exptl_absorpt_correction_T_max 0.7466 _exptl_absorpt_correction_T_min 0.3013 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1445 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.4036. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.755 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1824 _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.1 _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_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 6087 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.079 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0341 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+11.9057P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0713 _refine_ls_wR_factor_ref 0.0761 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5184 _reflns_number_total 6087 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01140c2.cif _cod_data_source_block mo_langwald_seocl2 _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 7721138 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.056 _shelx_estimated_absorpt_t_max 0.420 _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_seocl2_a.res in P2(1)/n mo_langwald_seocl2.res created by SHELXL-2019/1 at 09:52:27 on 15-Dec-2025 REM Old TITL mo_Langwald_SeOCl2 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.105, Rweak 0.002, Alpha 0.022 REM 1.434 for 670 systematic absences, Orientation as input REM Formula found by SHELXT: O Cl2 Se CELL 0.71073 19.6148 4.3852 28.1888 90 98.249 90 ZERR 24 0.0009 0.0002 0.0013 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC Cl O Se UNIT 48 24 24 L.S. 200 PLAN 13 SIZE 0.1 0.23 0.65 TEMP -173.15 CONF list 4 fmap 2 53 MORE -1 ACTA SHEL 99 0.74 OMIT 1 0 11 OMIT 1 2 11 REM REM REM WGHT 0.022100 11.905700 FVAR 0.26046 SE1 3 0.136964 0.232617 0.549331 11.00000 0.01946 0.01119 = 0.02858 -0.00064 0.00067 -0.00088 CL11 1 0.070776 0.231696 0.480820 11.00000 0.03507 0.05112 = 0.02146 -0.00433 0.00238 -0.01375 CL12 1 0.053578 0.244198 0.592658 11.00000 0.03543 0.04672 = 0.02436 -0.00232 0.00912 -0.01248 O1 2 0.168135 0.574459 0.553853 11.00000 0.02539 0.01294 = 0.03180 -0.00113 0.00337 -0.00291 SE2 3 0.247621 0.736036 0.646862 11.00000 0.02929 0.01254 = 0.02138 0.00089 0.00600 0.00284 CL21 1 0.152294 0.731348 0.677841 11.00000 0.02556 0.04756 = 0.03417 -0.00284 0.00607 -0.00090 CL22 1 0.315096 0.759197 0.715020 11.00000 0.03066 0.06616 = 0.03732 0.01212 -0.00840 0.00188 O2 2 0.250702 1.076626 0.625776 11.00000 0.04622 0.01261 = 0.02975 0.00198 0.00717 0.00125 SE3 3 0.377919 0.237232 0.585689 11.00000 0.02108 0.01263 = 0.03020 -0.00198 0.00156 0.00118 CL31 1 0.438547 0.231785 0.656205 11.00000 0.03965 0.04976 = 0.03247 -0.00173 -0.00637 0.00457 CL32 1 0.464476 0.247232 0.545148 11.00000 0.04848 0.06243 = 0.05408 0.00678 0.02953 0.01615 O3 2 0.348145 0.581026 0.580747 11.00000 0.03099 0.01483 = 0.04360 0.00046 0.00534 0.00414 SE4 3 0.267135 0.731610 0.489354 11.00000 0.02867 0.01193 = 0.02196 -0.00114 0.00293 0.00024 CL41 1 0.186113 0.716484 0.427810 11.00000 0.03042 0.04052 = 0.02641 -0.00232 0.00149 -0.00597 CL42 1 0.353449 0.740565 0.448403 11.00000 0.02986 0.05830 = 0.05120 -0.00289 0.01464 0.00277 O4 2 0.263863 1.077900 0.508345 11.00000 0.04532 0.01153 = 0.02877 -0.00440 0.00472 -0.00148 SE5 3 0.685333 -0.066227 0.704838 11.00000 0.01910 0.02062 = 0.02192 0.00094 0.00568 0.00090 CL51 1 0.594279 -0.239567 0.658816 11.00000 0.02252 0.04715 = 0.03227 -0.00747 -0.00058 -0.00173 CL52 1 0.758448 -0.229662 0.658191 11.00000 0.02516 0.04126 = 0.02534 -0.00428 0.00977 0.00265 O5 2 0.694925 -0.310754 0.747868 11.00000 0.02331 0.02614 = 0.02617 0.00646 0.00699 -0.00060 SE6 3 0.578803 0.455122 0.788946 11.00000 0.01766 0.02404 = 0.02181 -0.00168 0.00589 -0.00192 CL61 1 0.473016 0.608968 0.768636 11.00000 0.02193 0.04005 = 0.03929 0.00520 0.00001 0.00382 CL62 1 0.561174 0.229503 0.855795 11.00000 0.03331 0.04651 = 0.02248 0.00809 0.00712 0.00234 O6 2 0.585850 0.176084 0.753609 11.00000 0.03136 0.03106 = 0.03276 -0.00880 0.01263 -0.00331 HKLF 4 REM mo_langwald_seocl2_a.res in P2(1)/n REM wR2 = 0.0761, GooF = S = 1.079, Restrained GooF = 1.079 for all data REM R1 = 0.0341 for 5184 Fo > 4sig(Fo) and 0.0447 for all 6087 data REM 217 parameters refined using 0 restraints END WGHT 0.0221 11.9023 REM Highest difference peak 0.970, deepest hole -0.678, 1-sigma level 0.132 Q1 1 0.6866 -0.4336 0.7022 11.00000 0.05 0.97 Q2 1 0.4813 0.3679 0.5612 11.00000 0.05 0.88 Q3 1 0.5764 0.0588 0.7925 11.00000 0.05 0.80 Q4 1 0.2980 0.7141 0.4740 11.00000 0.05 0.69 Q5 1 0.2173 0.7396 0.6598 11.00000 0.05 0.59 Q6 1 0.4067 0.2541 0.5638 11.00000 0.05 0.55 Q7 1 0.5040 0.3266 0.6030 11.00000 0.05 0.51 Q8 1 0.0802 0.7562 0.6757 11.00000 0.05 0.47 Q9 1 0.5011 0.4216 0.7772 11.00000 0.05 0.45 Q10 1 0.4621 0.1368 0.5601 11.00000 0.05 0.45 Q11 1 0.7357 -0.5205 0.7597 11.00000 0.05 0.45 Q12 1 0.2629 0.6309 0.5429 11.00000 0.05 0.44 Q13 1 0.2982 1.1005 0.4829 11.00000 0.05 0.43 ; _shelx_res_checksum 72323 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' 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_ _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 0.01946(17) 0.01119(16) 0.0286(2) -0.00064(14) 0.00067(15) -0.00088(14) Cl11 0.0351(6) 0.0511(7) 0.0215(5) -0.0043(5) 0.0024(4) -0.0137(5) Cl12 0.0354(5) 0.0467(7) 0.0244(5) -0.0023(5) 0.0091(4) -0.0125(5) O1 0.0254(14) 0.0129(12) 0.0318(15) -0.0011(11) 0.0034(12) -0.0029(11) Se2 0.0293(2) 0.01254(17) 0.02138(18) 0.00089(14) 0.00600(15) 0.00284(15) Cl21 0.0256(5) 0.0476(7) 0.0342(5) -0.0028(5) 0.0061(4) -0.0009(5) Cl22 0.0307(6) 0.0662(9) 0.0373(6) 0.0121(6) -0.0084(5) 0.0019(6) O2 0.0462(18) 0.0126(13) 0.0297(15) 0.0020(11) 0.0072(13) 0.0013(13) Se3 0.02108(18) 0.01263(17) 0.0302(2) -0.00198(15) 0.00156(15) 0.00118(14) Cl31 0.0396(6) 0.0498(7) 0.0325(6) -0.0017(5) -0.0064(5) 0.0046(6) Cl32 0.0485(7) 0.0624(9) 0.0541(8) 0.0068(7) 0.0295(6) 0.0161(7) O3 0.0310(16) 0.0148(14) 0.0436(18) 0.0005(13) 0.0053(13) 0.0041(12) Se4 0.0287(2) 0.01193(17) 0.02196(18) -0.00114(14) 0.00293(15) 0.00024(15) Cl41 0.0304(5) 0.0405(6) 0.0264(5) -0.0023(4) 0.0015(4) -0.0060(5) Cl42 0.0299(6) 0.0583(8) 0.0512(7) -0.0029(6) 0.0146(5) 0.0028(6) O4 0.0453(18) 0.0115(13) 0.0288(15) -0.0044(11) 0.0047(13) -0.0015(12) Se5 0.01910(18) 0.02062(18) 0.02192(18) 0.00094(15) 0.00568(14) 0.00090(15) Cl51 0.0225(5) 0.0472(7) 0.0323(5) -0.0075(5) -0.0006(4) -0.0017(5) Cl52 0.0252(5) 0.0413(6) 0.0253(5) -0.0043(4) 0.0098(4) 0.0027(4) O5 0.0233(14) 0.0261(14) 0.0262(14) 0.0065(12) 0.0070(11) -0.0006(12) Se6 0.01766(17) 0.02404(19) 0.02181(18) -0.00168(15) 0.00589(14) -0.00192(15) Cl61 0.0219(5) 0.0400(6) 0.0393(6) 0.0052(5) 0.0000(4) 0.0038(4) Cl62 0.0333(5) 0.0465(7) 0.0225(5) 0.0081(5) 0.0071(4) 0.0023(5) O6 0.0314(16) 0.0311(16) 0.0328(16) -0.0088(13) 0.0126(13) -0.0033(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' 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 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) . . ? 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) . ?