#------------------------------------------------------------------------------ #$Date: 2021-11-04 00:37:16 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270266 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/40/4004049.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_4004049 loop_ _publ_author_name 'Song, Xiaoyu' 'Schneider, Sarah N.' 'Cheng, Guangming' 'Khoury, Jason F.' 'Jovanovic, Milena' 'Yao, Nan' 'Schoop, Leslie M.' _publ_section_title ; Kinetics and Evolution of Magnetism in Soft-Chemical Synthesis of CrSe2 from KCrSe2 ; _journal_issue 20 _journal_name_full 'Chemistry of Materials' _journal_page_first 8070 _journal_page_last 8078 _journal_paper_doi 10.1021/acs.chemmater.1c02620 _journal_volume 33 _journal_year 2021 _chemical_formula_moiety '0.5(Cr2 K2 Se4)' _chemical_formula_sum 'Cr K Se2' _chemical_formula_weight 249.22 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_primary dual _audit_creation_date 2021-05-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 106.5480(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.5845(2) _cell_length_b 3.80120(10) _cell_length_c 7.7116(2) _cell_measurement_reflns_used 3947 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 30.16 _cell_measurement_theta_min 2.76 _cell_volume 185.019(9) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_unetI/netI 0.0139 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 5422 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.262 _diffrn_reflns_theta_min 2.755 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 23.625 _exptl_absorpt_correction_T_max 0.187 _exptl_absorpt_correction_T_min 0.138 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'metallic black' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 4.473 _exptl_crystal_description plate _exptl_crystal_F_000 222 _exptl_crystal_size_max 0.139 _exptl_crystal_size_mid 0.115 _exptl_crystal_size_min 0.107 _refine_diff_density_max 0.789 _refine_diff_density_min -1.002 _refine_diff_density_rms 0.175 _refine_ls_extinction_coef 0.0064(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.417 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 16 _refine_ls_number_reflns 323 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.417 _refine_ls_R_factor_all 0.0189 _refine_ls_R_factor_gt 0.0179 _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^)+(0.0148P)^2^+0.7047P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.0432 _reflns_Friedel_coverage 0.000 _reflns_number_gt 314 _reflns_number_total 323 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cm1c02620_si_001.cif _cod_data_source_block kcrse2 _cod_database_code 4004049 _shelx_shelxl_version_number 2014/7 _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_max 0.187 _shelx_estimated_absorpt_t_min 0.138 _olex2_refinement_description ; ; _shelx_res_file ; kcrse2.res created by SHELXL-2014/7 TITL kcrse2_a.res in C2/m REM Old TITL KCrSe2 in C2/m REM SHELXT solution in C2/m REM R1 0.030, Rweak 0.005, Alpha 0.013, Orientation as input REM Formula found by SHELXT: K Cr Se2 CELL 0.71073 6.5845 3.8012 7.7116 90 106.548 90 ZERR 2 0.0002 0.0001 0.0002 0 0.001 0 LATT 7 SYMM -X,+Y,-Z SFAC Cr K Se UNIT 2 2.01 4 L.S. 4 0 0 PLAN 21 SIZE 0.107 0.115 0.139 TEMP 0 list 4 fmap 2 53 acta REM REM REM WGHT 0.014800 0.704700 EXTI 0.006384 FVAR 0.61008 SE1 3 0.772731 1.000000 0.818314 10.50000 0.00640 0.00741 = 0.00622 0.00000 0.00027 0.00000 CR1 1 0.500000 1.000000 1.000000 10.25000 0.00546 0.00607 = 0.00614 0.00000 0.00003 0.00000 K1 2 0.500000 0.500000 0.500000 10.25000 0.01439 0.01610 = 0.01155 0.00000 0.00172 0.00000 HKLF 4 REM kcrse2_a.res in C2/m REM R1 = 0.0179 for 314 Fo > 4sig(Fo) and 0.0189 for all 323 data REM 16 parameters refined using 0 restraints END WGHT 0.0148 0.7047 REM Highest difference peak 0.789, deepest hole -1.002, 1-sigma level 0.175 Q1 1 0.7080 1.0000 0.7028 10.50000 0.05 0.79 Q2 1 0.8245 1.0000 0.9212 10.50000 0.05 0.72 Q3 1 0.6425 1.1362 0.6959 11.00000 0.05 0.55 Q4 1 0.4399 0.5682 0.3789 11.00000 0.05 0.51 Q5 1 0.8667 1.1829 0.9218 11.00000 0.05 0.47 Q6 1 0.8326 1.1124 0.8018 11.00000 0.05 0.40 Q7 1 0.3435 0.7857 0.3802 11.00000 0.05 0.31 Q8 1 0.4106 0.5000 0.2337 10.50000 0.05 0.30 Q9 1 0.4389 1.0000 0.8952 10.50000 0.05 0.29 Q10 1 0.5000 0.6899 0.5000 10.50000 0.05 0.29 Q11 1 0.5746 0.3066 0.4186 11.00000 0.05 0.27 Q12 1 0.7047 1.1111 0.8372 11.00000 0.05 0.27 Q13 1 0.5439 0.5000 0.4813 10.50000 0.05 0.26 Q14 1 0.7688 1.2507 0.7037 11.00000 0.05 0.26 Q15 1 0.5191 0.7869 0.9815 11.00000 0.05 0.26 Q16 1 0.7708 1.2690 0.8158 11.00000 0.05 0.26 Q17 1 0.4629 0.1213 0.6646 11.00000 0.05 0.26 Q18 1 0.6344 1.0000 0.5973 10.50000 0.05 0.24 Q19 1 0.8319 1.0000 1.0229 10.50000 0.05 0.24 Q20 1 0.7704 1.1581 0.6019 11.00000 0.05 0.23 Q21 1 0.7218 0.5000 0.6721 10.50000 0.05 0.23 ; _shelx_res_checksum 9937 _shelx_hkl_file ; -2 0 -2 3625.94 174.88 -2 0 -2 3854.51 175.48 -2 0 -2 3578.34 175.08 2 0 2 3637.04 174.98 2 0 2 3195.18 174.98 -2 0 -2 3418.26 174.98 -2 0 -2 3615.24 175.28 -2 0 -2 3649.03 175.18 -2 0 -2 3606.44 174.88 2 0 2 3325.17 175.28 2 0 2 3449.05 175.18 2 0 2 3309.17 175.18 2 0 2 3268.07 174.78 -2 0 -2 3806.12 174.98 -2 0 -2 3583.34 175.18 2 0 2 3839.72 174.98 2 0 2 3202.28 174.98 -4 0 -4 59.89 7.90 4 0 4 46.40 7.40 -4 0 -4 54.79 7.00 -4 0 -4 39.70 6.40 -4 0 -4 38.90 6.20 -4 0 -4 27.40 4.30 4 0 4 35.60 5.80 -4 0 -4 34.60 4.50 4 0 4 40.20 6.30 4 0 4 56.69 7.90 -4 0 -4 40.50 5.30 -4 0 -4 41.00 5.30 4 0 4 28.10 5.10 6 0 6 138.19 15.50 -6 0 -6 112.99 17.90 -6 0 -6 128.19 12.40 -6 0 -6 123.69 14.70 6 0 6 124.09 13.10 -1 1 -1 8366.36 421.36 1 1 1 8768.82 421.46 -1 1 -1 8724.93 421.06 1 1 1 9020.60 421.36 1 1 1 7722.23 421.66 -1 1 -1 8243.88 422.36 1 -1 1 7658.93 421.46 -1 -1 -1 8171.08 420.96 1 -1 1 9004.80 422.36 1 -1 1 8561.44 421.56 -1 -1 -1 7813.02 420.76 -1 -1 -1 8285.67 421.16 -1 -1 -1 9999.00 422.46 -1 -1 -1 8110.89 421.46 -1 -1 -1 8967.30 421.36 3 1 3 340.37 19.20 -3 1 -3 333.37 19.60 3 1 3 316.47 18.80 3 1 3 331.57 18.80 -3 1 -3 344.07 18.50 -3 1 -3 352.36 17.70 -3 1 -3 347.87 18.40 -3 1 -3 347.67 17.90 -3 1 -3 330.87 18.40 -3 1 -3 355.76 17.30 -3 1 -3 326.37 18.70 3 1 3 278.67 18.10 -3 -1 -3 404.66 18.20 3 -1 3 341.87 18.90 3 -1 3 336.27 17.60 3 -1 3 323.07 18.60 3 -1 3 325.67 18.00 3 -1 3 342.97 17.70 -3 -1 -3 342.77 18.00 -3 -1 -3 356.86 18.80 -3 -1 -3 346.87 18.80 -3 -1 -3 342.17 18.10 3 -1 3 275.87 17.70 3 -1 3 350.86 18.60 -3 -1 -3 356.56 18.40 -3 -1 -3 349.47 18.00 -3 -1 -3 361.56 19.20 -3 -1 -3 351.26 18.40 3 -1 3 278.37 17.20 -5 1 -5 200.38 17.50 -5 1 -5 224.68 19.30 5 1 5 234.58 15.20 -5 1 -5 207.28 13.70 5 1 5 223.18 15.60 -5 1 -5 206.38 16.30 -5 1 -5 200.38 15.10 5 1 5 189.58 16.10 5 1 5 236.58 17.30 5 1 5 216.08 16.10 -5 -1 -5 222.78 14.70 5 -1 5 186.98 15.10 -5 -1 -5 187.68 16.70 -5 -1 -5 218.18 15.20 5 -1 5 184.98 14.50 -5 -1 -5 200.98 14.90 5 -1 5 221.38 17.00 0 2 0 7510.95 356.56 0 2 0 7018.00 356.16 0 2 0 7004.70 355.26 0 2 0 6081.59 355.26 0 2 0 7542.65 355.96 0 -2 0 6679.83 355.76 0 -2 0 6693.83 356.06 0 -2 0 7491.55 355.56 0 -2 0 7507.15 355.36 0 -2 0 7598.24 356.16 0 -2 0 7824.82 355.86 2 2 2 2241.08 109.59 -2 2 -2 2289.07 109.39 2 2 2 2249.57 109.09 2 2 2 2061.59 108.59 -2 2 -2 2170.38 109.69 2 2 2 2163.78 110.39 -2 2 -2 2235.88 109.49 -2 2 -2 2226.48 109.79 -2 2 -2 2238.18 108.79 -2 2 -2 2199.88 110.59 -2 2 -2 2222.18 109.89 -2 -2 -2 2245.58 109.79 2 -2 2 2159.48 109.29 -2 -2 -2 2196.68 109.89 -2 -2 -2 2164.98 110.29 -2 -2 -2 2245.88 110.49 -2 -2 -2 2071.59 108.89 2 -2 2 2177.58 109.89 2 -2 2 2219.78 109.39 -2 -2 -2 2219.08 109.09 -2 -2 -2 2220.68 109.09 2 -2 2 1926.71 108.99 2 -2 2 2224.08 109.69 -2 -2 -2 2201.88 109.49 2 -2 2 2293.17 109.79 4 2 4 32.10 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6.50 -3 1 -6 -3.10 9.00 -3 1 -6 -2.10 3.80 3 1 6 -0.80 5.00 3 1 6 8.40 4.90 -3 1 -6 4.70 5.70 -3 1 -6 11.90 5.70 -3 -1 -6 -1.90 6.10 -3 -1 -6 8.60 6.20 3 -1 6 -0.20 5.20 -3 -1 -6 1.50 5.30 3 -1 6 -0.90 6.20 -3 -1 -6 -5.20 5.50 3 -1 6 10.20 5.70 -3 -1 -6 -9.10 6.10 -3 -1 -6 -4.40 4.90 -3 -1 -6 2.50 5.60 -1 1 -4 1886.11 96.49 1 1 4 1662.93 96.29 1 1 4 1809.32 95.79 -1 1 -4 1838.22 96.69 -1 1 -4 1897.11 95.69 -1 1 -4 2025.00 96.59 1 1 4 1995.40 96.19 1 1 4 1827.52 96.09 -1 1 -4 1863.01 95.89 -1 1 -4 1887.11 97.09 -1 1 -4 1868.81 95.29 -1 1 -4 1831.42 96.29 1 1 4 1932.01 96.19 1 1 4 2010.50 96.19 -1 -1 -4 2039.10 95.69 1 -1 4 1966.30 96.19 -1 -1 -4 2005.20 96.19 -1 -1 -4 2012.00 96.09 1 -1 4 1976.80 95.59 -1 -1 -4 1972.80 96.09 -1 -1 -4 1923.61 96.69 -1 -1 -4 1887.31 96.89 1 -1 4 1891.11 96.19 1 -1 4 1995.10 95.99 1 -1 4 1831.02 96.29 -1 -1 -4 1908.91 96.29 -1 -1 -4 1913.61 96.09 1 -1 4 2015.50 95.99 -1 -1 -4 1902.51 96.79 1 1 -2 1438.56 69.59 -1 1 2 1463.35 69.59 1 1 -2 1395.06 69.49 1 1 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-4 2 7 297.87 17.70 -4 2 7 318.17 17.60 4 2 -7 326.17 17.90 4 2 -7 322.37 18.50 -4 2 7 296.87 18.50 4 2 -7 316.27 17.80 4 2 -7 269.07 17.90 4 2 -7 356.56 19.00 4 2 -7 311.37 17.70 4 -2 -7 324.27 20.80 4 -2 -7 360.06 20.00 -4 -2 7 313.77 18.80 -4 -2 7 323.57 18.80 -4 -2 7 290.17 18.20 4 -2 -7 295.17 18.60 -4 -2 7 297.07 20.10 4 -2 -7 344.07 18.00 4 -2 -7 335.17 20.10 4 -2 -7 344.37 18.30 -4 -2 7 315.37 20.20 6 2 -5 773.42 39.00 -6 2 5 731.13 38.60 6 2 -5 696.93 38.40 -6 2 5 751.52 37.80 6 2 -5 757.92 39.40 6 2 -5 761.42 38.30 -6 2 5 753.62 38.90 -6 2 5 727.03 38.90 6 2 -5 829.92 37.90 6 -2 -5 707.33 39.10 -6 -2 5 749.73 38.50 -6 -2 5 726.63 39.90 6 -2 -5 722.53 40.60 6 -2 -5 720.23 39.50 -6 -2 5 767.42 40.90 6 -2 -5 707.63 38.80 6 -2 -5 642.24 38.90 -6 -2 5 735.83 38.80 -6 -2 5 754.02 37.90 6 -2 -5 717.73 39.00 -6 -2 5 747.73 38.30 -8 2 3 1.60 4.70 8 2 -3 -2.80 5.90 -8 2 3 7.30 8.20 -8 2 3 7.00 5.30 -8 2 3 4.20 6.90 8 -2 -3 6.20 6.20 -8 -2 3 2.60 5.70 -8 -2 3 25.70 7.40 -8 -2 3 -3.70 7.00 8 -2 -3 -1.70 8.80 -8 -2 3 7.60 9.10 -8 -2 3 7.10 4.70 -8 -2 3 6.20 5.50 3 3 -8 -0.40 5.40 -3 3 8 2.50 5.70 -3 3 8 1.10 4.90 3 3 -8 2.30 5.10 3 3 -8 6.40 8.00 3 3 -8 14.20 7.40 -3 -3 8 2.80 8.60 -3 -3 8 0.30 7.40 -3 -3 8 8.10 7.80 3 -3 -8 16.50 8.60 3 -3 -8 14.30 12.40 3 -3 -8 8.50 7.50 5 3 -6 569.14 30.00 5 3 -6 610.54 29.90 -5 3 6 559.24 29.70 5 3 -6 472.95 29.10 -5 3 6 582.64 30.70 -5 -3 6 541.05 29.40 5 -3 -6 544.35 29.50 5 -3 -6 542.15 31.00 5 -3 -6 578.54 31.60 -5 -3 6 568.24 31.00 -5 -3 6 604.04 30.10 -5 -3 6 559.34 34.00 -5 -3 6 588.84 32.70 -5 -3 6 565.04 31.00 7 3 -4 167.28 14.10 -7 3 4 176.08 13.90 7 3 -4 180.38 11.20 -7 3 4 189.48 13.60 -7 3 4 174.88 13.50 -7 -3 4 188.28 15.80 -7 -3 4 190.08 18.00 7 -3 -4 161.18 14.60 -7 -3 4 185.18 12.90 7 -3 -4 185.48 12.80 -7 -3 4 193.38 13.90 -7 -3 4 182.78 11.90 -7 -3 4 195.78 13.90 2 0 -10 19.70 5.80 -2 0 10 25.20 7.10 2 0 -10 27.20 7.60 -2 0 10 23.70 8.20 -2 0 10 18.90 6.60 2 0 -10 19.70 7.40 2 0 -10 58.89 9.70 2 0 -10 33.70 6.80 2 0 -10 41.10 9.50 4 0 -8 216.78 13.90 4 0 -8 214.48 14.90 -4 0 8 231.38 14.00 4 0 -8 214.48 13.80 -4 0 8 239.48 13.80 4 0 -8 222.48 14.60 4 0 -8 235.38 14.60 4 0 -8 220.68 14.50 -4 0 8 226.88 15.40 -4 0 8 236.78 14.80 6 0 -6 151.68 9.90 6 0 -6 136.19 10.40 6 0 -6 145.89 10.40 -6 0 6 131.09 9.00 -6 0 6 138.39 10.70 -6 0 6 142.09 10.30 6 0 -6 150.18 9.70 -6 0 6 134.49 9.50 6 0 -6 146.99 11.50 -6 0 6 152.38 11.50 6 0 -6 148.09 10.10 -6 0 6 138.69 9.60 8 0 -4 1551.64 79.49 8 0 -4 1622.64 78.99 8 0 -4 1579.64 78.89 -8 0 4 1506.45 79.29 -8 0 4 1621.84 80.19 -8 0 4 1508.05 78.09 -8 0 4 1549.05 78.69 -8 0 4 1487.15 78.79 3 1 -9 153.78 12.60 -3 1 9 171.98 12.20 -3 1 9 173.18 13.30 3 1 -9 186.18 14.20 -3 1 9 181.38 12.30 -3 1 9 191.58 13.40 3 1 -9 183.08 13.50 3 1 -9 161.78 11.50 3 1 -9 217.48 14.80 -3 -1 9 167.08 12.00 -3 -1 9 189.18 12.70 3 -1 -9 181.38 13.10 3 -1 -9 207.78 13.20 3 -1 -9 172.48 14.00 -3 -1 9 193.98 14.40 3 -1 -9 133.39 12.80 3 -1 -9 179.38 14.00 -5 1 7 32.80 4.70 5 1 -7 33.20 5.20 -5 1 7 43.10 6.60 -5 1 7 24.70 5.80 5 1 -7 38.00 5.30 5 1 -7 34.20 5.40 5 1 -7 20.90 4.10 -5 1 7 37.70 5.60 -5 1 7 38.10 5.70 5 1 -7 41.80 4.50 -5 -1 7 39.40 6.50 5 -1 -7 30.10 5.50 -5 -1 7 29.90 8.00 5 -1 -7 20.80 4.50 -5 -1 7 22.60 6.70 5 -1 -7 30.70 5.10 -5 -1 7 36.40 6.40 -5 -1 7 45.50 4.30 5 -1 -7 37.50 5.50 5 -1 -7 40.40 5.70 5 -1 -7 28.90 6.30 -5 -1 7 30.10 5.40 5 -1 -7 30.40 6.70 7 1 -5 858.41 42.80 -7 1 5 815.62 41.80 -7 1 5 810.62 42.70 7 1 -5 859.51 42.40 -7 1 5 819.02 42.10 7 1 -5 851.41 43.50 7 1 -5 896.31 42.80 -7 1 5 792.32 42.10 -7 1 5 866.81 43.60 7 1 -5 870.41 42.80 7 -1 -5 806.82 42.90 7 -1 -5 817.32 42.80 7 -1 -5 765.92 43.60 -7 -1 5 814.62 44.10 -7 -1 5 801.72 41.90 7 -1 -5 812.82 42.90 7 -1 -5 797.02 42.70 7 -1 -5 761.42 42.80 -7 -1 5 799.62 42.30 -7 -1 5 800.12 42.60 -7 -1 5 803.42 43.40 -9 1 3 1327.17 69.49 -9 1 3 1292.57 71.29 9 1 -3 1383.26 71.09 -9 1 3 1396.06 70.59 -9 1 3 1348.27 68.59 -9 1 3 1335.47 69.49 -9 -1 3 1376.76 70.49 -9 -1 3 1363.96 68.99 9 -1 -3 1341.67 69.69 -9 -1 3 1389.46 70.09 9 -1 -3 1362.36 70.79 -9 -1 3 1325.47 69.49 9 -1 -3 1391.16 69.79 -9 -1 3 1380.76 71.49 2 2 -10 13.10 7.00 2 2 -10 21.80 7.80 -2 2 10 18.70 7.00 -2 2 10 14.30 7.90 2 2 -10 39.70 9.60 2 2 -10 33.70 11.00 2 2 -10 23.90 8.00 2 -2 -10 14.20 8.00 -2 -2 10 10.40 8.30 2 -2 -10 16.50 8.90 -2 -2 10 10.10 7.50 -2 -2 10 8.30 8.40 -4 2 8 187.38 12.30 4 2 -8 175.78 13.10 4 2 -8 179.48 12.20 4 2 -8 193.98 12.30 -4 2 8 190.98 13.10 4 2 -8 157.78 12.70 4 -2 -8 192.18 12.90 4 -2 -8 178.98 13.00 -4 -2 8 173.38 12.30 -4 -2 8 173.58 13.60 -4 -2 8 184.58 16.60 4 -2 -8 177.08 15.60 -4 -2 8 187.18 15.00 4 -2 -8 186.08 14.50 -6 2 6 99.79 9.00 6 2 -6 113.19 8.40 6 2 -6 112.29 9.70 -6 2 6 115.69 9.60 6 2 -6 109.69 8.20 6 2 -6 123.59 9.10 -6 2 6 129.49 9.70 6 -2 -6 111.49 10.50 6 -2 -6 74.99 8.00 -6 -2 6 137.89 13.60 -6 -2 6 122.99 8.40 -6 -2 6 123.99 10.40 -6 -2 6 96.39 11.10 6 -2 -6 129.59 10.60 6 -2 -6 93.39 10.00 6 -2 -6 94.59 10.00 -6 -2 6 108.59 8.60 -6 -2 6 123.79 10.00 -8 2 4 1165.08 62.69 -8 2 4 1177.68 60.79 -8 2 4 1201.28 60.99 8 2 -4 1189.68 62.19 -8 2 4 1215.58 61.89 8 -2 -4 1120.19 60.99 -8 -2 4 1242.88 61.49 -8 -2 4 1234.28 60.89 -8 -2 4 1243.68 63.79 -8 -2 4 1212.58 61.89 8 -2 -4 1187.08 62.89 -8 -2 4 1169.48 61.29 -8 -2 4 1194.18 62.69 3 3 -9 145.49 15.10 -3 3 9 100.19 10.30 -3 3 9 121.29 10.60 3 3 -9 112.09 10.40 3 3 -9 135.19 16.50 -3 -3 9 102.79 12.90 -3 -3 9 111.99 12.60 3 -3 -9 121.39 12.60 3 -3 -9 131.69 11.40 -3 -3 9 133.79 13.70 3 -3 -9 116.69 13.30 -5 3 7 20.60 5.30 -5 3 7 21.80 7.10 5 3 -7 24.00 5.70 5 3 -7 14.70 4.60 5 3 -7 20.40 6.10 5 3 -7 41.30 10.00 5 -3 -7 20.40 8.30 -5 -3 7 20.70 6.70 -5 -3 7 23.30 5.10 -5 -3 7 28.50 9.60 -5 -3 7 22.10 7.60 5 -3 -7 20.50 8.50 -5 -3 7 21.80 8.20 -5 -3 7 36.00 11.90 -7 3 5 510.05 28.90 -7 3 5 524.65 28.70 -7 3 5 514.85 28.80 7 3 -5 524.05 27.10 7 3 -5 509.95 28.60 7 -3 -5 510.65 30.70 -7 -3 5 504.85 27.60 -7 -3 5 503.05 32.30 7 -3 -5 512.45 27.90 -7 -3 5 531.85 29.10 -7 -3 5 501.25 28.20 -7 -3 5 551.24 29.30 -7 -3 5 469.25 30.40 -4 0 9 -2.00 4.20 -4 0 9 -0.60 6.60 4 0 -9 10.10 6.90 -4 0 9 1.90 4.90 4 0 -9 10.80 5.70 4 0 -9 10.10 6.20 4 0 -9 4.30 5.50 -4 0 9 1.50 7.20 4 0 -9 10.30 5.40 -6 0 7 886.01 46.40 6 0 -7 933.41 45.50 6 0 -7 912.61 45.50 6 0 -7 874.61 46.70 -6 0 7 920.41 46.20 6 0 -7 882.11 45.90 -6 0 7 829.02 45.60 -6 0 7 887.41 45.50 -6 0 7 859.01 46.90 6 0 -7 870.31 46.10 -8 0 5 767.62 39.30 -8 0 5 728.33 38.10 8 0 -5 747.53 38.40 -8 0 5 725.23 37.20 -8 0 5 713.13 38.00 -8 0 5 712.63 38.90 8 0 -5 724.53 38.40 8 0 -5 654.93 38.30 8 0 -5 735.03 38.80 -3 1 10 204.48 14.10 3 1 -10 177.38 14.60 -3 1 10 193.48 15.10 3 1 -10 207.98 16.70 3 1 -10 211.08 15.70 3 1 -10 208.58 16.50 3 1 -10 198.78 14.50 -3 -1 10 206.38 16.30 -3 -1 10 223.58 15.70 3 -1 -10 222.98 15.10 -3 -1 10 224.08 15.30 3 -1 -10 220.38 15.20 3 -1 -10 190.28 15.80 3 -1 -10 206.48 15.80 5 1 -8 225.38 14.80 5 1 -8 240.48 14.30 5 1 -8 224.58 14.70 5 1 -8 228.78 14.10 -5 1 8 239.38 15.30 -5 1 8 232.38 15.20 5 1 -8 255.17 15.90 -5 1 8 228.78 13.80 -5 1 8 243.58 14.80 -5 -1 8 223.78 15.00 5 -1 -8 250.47 14.90 5 -1 -8 214.98 16.40 5 -1 -8 210.08 15.60 -5 -1 8 254.17 15.70 -5 -1 8 251.47 17.40 5 -1 -8 202.88 14.20 5 -1 -8 219.78 15.30 -5 -1 8 232.68 15.00 5 -1 -8 242.18 14.50 -5 -1 8 237.18 14.80 7 1 -6 1156.68 55.39 -7 1 6 1092.89 56.39 -7 1 6 1076.89 55.99 7 1 -6 1102.89 55.49 7 1 -6 1134.99 56.49 -7 1 6 1084.49 55.09 7 1 -6 1080.09 55.49 -7 1 6 1039.30 54.79 -7 1 6 1013.60 55.79 -7 1 6 1053.89 55.19 7 -1 -6 1038.20 55.49 7 -1 -6 1086.49 55.79 -7 -1 6 1083.59 56.49 -7 -1 6 1066.09 55.59 7 -1 -6 1034.10 56.69 -7 -1 6 1096.79 54.89 7 -1 -6 1099.39 56.09 -7 -1 6 1056.79 57.19 7 -1 -6 1098.69 55.99 7 -1 -6 1160.98 55.09 -7 -1 6 1049.70 55.59 7 -1 -6 1088.99 56.29 9 1 -4 166.58 12.60 9 1 -4 174.08 15.10 -9 1 4 180.08 12.80 -9 1 4 189.68 16.10 -9 1 4 172.08 12.70 -9 1 4 190.28 14.90 -9 1 4 188.88 11.50 -9 -1 4 169.28 11.90 -9 -1 4 184.18 15.10 -9 -1 4 182.88 13.40 -9 -1 4 174.78 13.70 -9 -1 4 179.28 14.50 -9 -1 4 178.58 12.30 9 -1 -4 180.38 15.70 9 -1 -4 191.98 14.10 -4 2 9 -0.50 6.60 4 2 -9 5.20 5.30 4 2 -9 10.70 4.60 4 2 -9 7.80 6.30 4 2 -9 17.20 9.00 4 2 -9 15.60 9.40 -4 -2 9 -1.90 10.30 4 -2 -9 -9.40 6.30 4 -2 -9 7.20 7.30 4 -2 -9 3.30 7.50 -4 -2 9 8.20 6.80 -4 -2 9 -1.60 5.80 -4 -2 9 -4.90 7.30 6 2 -7 693.33 36.50 -6 2 7 702.83 37.20 6 2 -7 703.73 36.80 -6 2 7 696.73 36.80 -6 2 7 684.93 37.00 6 2 -7 703.93 37.00 6 -2 -7 686.53 37.00 6 -2 -7 727.33 37.60 -6 -2 7 723.73 39.00 6 -2 -7 688.73 36.60 -6 -2 7 686.33 35.90 -6 -2 7 671.73 36.80 -6 -2 7 779.62 37.10 -6 -2 7 631.24 38.30 -6 -2 7 688.93 37.30 6 -2 -7 630.14 37.60 -8 2 5 572.84 33.40 8 2 -5 621.44 31.70 -8 2 5 599.44 31.50 8 2 -5 617.24 32.80 -8 2 5 586.04 33.00 -8 -2 5 608.84 35.10 8 -2 -5 594.04 33.90 -8 -2 5 586.94 31.50 -8 -2 5 587.84 33.90 -8 -2 5 610.54 32.30 -8 -2 5 596.34 32.60 -8 -2 5 583.04 32.20 8 -2 -5 570.84 32.90 5 3 -8 174.98 12.70 -5 3 8 167.48 12.50 5 3 -8 188.38 12.80 5 3 -8 148.29 12.50 5 3 -8 208.98 16.20 -5 -3 8 185.78 14.70 -5 -3 8 166.18 14.00 5 -3 -8 178.18 15.00 -5 -3 8 172.18 18.80 5 -3 -8 150.38 14.10 -5 -3 8 167.88 13.00 7 3 -6 878.31 39.70 -7 3 6 710.93 39.30 -7 3 6 715.63 39.70 -7 3 6 719.03 39.40 -7 -3 6 746.63 40.10 -7 -3 6 712.23 43.10 -7 -3 6 703.63 38.40 -7 -3 6 727.33 39.90 7 -3 -6 712.03 41.00 -7 -3 6 729.03 41.60 4 0 -10 1097.49 59.89 4 0 -10 1104.19 59.19 -4 0 10 1155.08 59.29 -4 0 10 1186.08 59.79 4 0 -10 1128.39 59.89 4 0 -10 1053.89 59.99 -4 0 10 1260.17 59.89 -4 0 10 1195.58 60.79 -6 0 8 1367.46 74.29 6 0 -8 1397.26 74.69 -6 0 8 1470.75 75.59 6 0 -8 1450.95 74.69 6 0 -8 1453.15 74.09 -6 0 8 1602.04 74.99 6 0 -8 1418.36 75.19 -6 0 8 1494.35 74.99 -6 0 8 1508.95 74.19 8 0 -6 81.29 9.60 8 0 -6 83.49 9.00 8 0 -6 86.49 8.50 -8 0 6 79.79 7.50 -8 0 6 99.09 7.70 -8 0 6 109.19 9.40 -8 0 6 96.89 9.00 -8 0 6 104.49 11.90 8 0 -6 107.99 10.80 5 1 -9 1527.05 79.19 -5 1 9 1630.84 79.19 5 1 -9 1583.94 80.39 -5 1 9 1619.44 79.99 -5 1 9 1561.24 80.09 5 1 -9 1541.25 79.59 5 1 -9 1432.46 79.69 -5 1 9 1673.53 79.69 5 -1 -9 1430.96 79.19 -5 -1 9 1754.12 80.49 -5 -1 9 1601.54 80.59 -5 -1 9 1659.53 81.69 -5 -1 9 1615.94 79.79 5 -1 -9 1475.35 79.89 5 -1 -9 1504.45 79.49 5 -1 -9 1490.65 81.39 5 -1 -9 1455.25 80.09 -7 1 7 601.14 34.20 7 1 -7 609.34 34.10 -7 1 7 609.94 32.60 -7 1 7 648.34 33.80 7 1 -7 663.63 33.40 -7 1 7 648.94 33.80 7 1 -7 625.34 33.10 -7 1 7 590.84 32.70 7 1 -7 655.03 33.00 -7 -1 7 635.74 34.60 7 -1 -7 616.44 33.50 -7 -1 7 612.24 33.50 -7 -1 7 613.14 33.30 7 -1 -7 574.74 33.50 7 -1 -7 651.73 33.70 -7 -1 7 644.24 34.90 -7 -1 7 593.74 32.60 -9 1 5 16.30 9.50 -9 -1 5 22.80 10.10 6 2 -8 1107.19 59.59 6 2 -8 1206.18 59.79 -6 2 8 1120.99 60.09 6 2 -8 1208.88 59.49 -6 2 8 1173.88 59.69 -6 2 8 1095.99 59.79 -6 -2 8 1137.79 60.29 -6 -2 8 1195.88 62.69 -6 -2 8 1151.48 59.89 -6 -2 8 1134.49 60.99 6 -2 -8 1090.49 59.29 6 -2 -8 1137.59 60.39 6 -2 -8 1156.38 60.09 -6 -2 8 1326.77 60.39 8 2 -6 74.49 8.10 -8 2 6 85.49 7.40 8 2 -6 80.29 9.10 -8 2 6 78.59 8.40 -8 2 6 92.49 11.00 8 2 -6 86.19 9.30 -8 -2 6 72.69 13.00 8 -2 -6 78.99 10.80 -8 -2 6 65.79 10.90 -8 -2 6 100.29 10.60 -8 -2 6 66.29 7.30 8 -2 -6 66.79 10.70 -8 -2 6 70.49 9.10 -6 0 9 4.00 6.70 -6 0 9 7.40 5.20 6 0 -9 4.40 5.60 -6 0 9 8.20 8.30 6 0 -9 5.20 5.80 -6 0 9 4.20 7.00 6 0 -9 15.70 7.40 6 0 -9 -3.30 6.30 -8 0 7 424.76 24.20 8 0 -7 453.65 24.90 8 0 -7 432.86 24.80 -8 0 7 427.66 24.40 -8 0 7 427.96 25.60 -8 0 7 424.86 23.60 8 0 -7 448.26 25.20 -8 0 7 445.26 26.70 5 1 -10 141.89 12.10 -5 1 10 180.38 13.90 5 1 -10 122.79 12.30 -5 1 10 178.78 13.10 5 1 -10 153.78 13.60 5 1 -10 178.88 15.20 -5 -1 10 173.48 12.70 -5 -1 10 168.28 14.20 5 -1 -10 134.09 13.30 5 -1 -10 161.98 12.60 -5 -1 10 149.99 12.70 -5 -1 10 182.18 16.90 -7 1 8 178.28 12.30 7 1 -8 184.68 12.60 7 1 -8 194.78 12.50 -7 1 8 180.78 14.20 -7 1 8 179.28 13.90 -7 1 8 174.18 12.50 -7 1 8 176.08 13.70 7 1 -8 177.58 13.00 -7 -1 8 197.18 14.80 7 -1 -8 172.68 14.10 -7 -1 8 186.88 13.40 7 -1 -8 197.48 12.70 -7 -1 8 177.58 12.00 -7 -1 8 196.28 13.30 -7 -1 8 190.38 16.40 7 -1 -8 186.58 13.60 7 -1 -8 163.98 14.00 -7 -1 8 171.38 14.60 6 2 -9 24.60 9.80 6 2 -9 0.30 6.50 6 2 -9 -2.10 6.00 -6 2 9 9.30 6.20 -6 2 9 11.50 7.60 -6 -2 9 12.00 7.40 6 -2 -9 0.00 7.40 -6 -2 9 5.60 11.00 -6 -2 9 4.80 8.70 6 -2 -9 3.30 7.20 -6 -2 9 15.70 8.10 6 -2 -9 -5.20 8.30 6 0 -10 85.29 10.30 6 0 -10 139.99 12.50 -6 0 10 124.69 11.50 -6 0 10 119.09 13.30 6 0 -10 76.09 9.50 -6 0 10 128.69 11.70 6 0 -10 84.09 9.60 -6 0 10 96.69 9.60 -8 0 8 18.40 7.80 -8 0 8 27.80 9.90 -8 0 8 10.20 5.70 8 0 -8 11.50 6.40 8 0 -8 7.90 7.10 8 0 -8 8.90 5.90 8 0 -8 16.70 6.90 -8 0 8 26.40 7.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 9342 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 0.77273(5) 1.0000 0.81831(4) 0.00699(15) Uani 1 2 d S T P . . Cr1 Cr 0.5000 1.0000 1.0000 0.00622(18) Uani 1 4 d S T P . . K1 K 0.5000 0.5000 0.5000 0.0144(2) Uani 1 4 d S T P . . 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 0.00640(19) 0.00741(19) 0.0062(2) 0.000 0.00027(12) 0.000 Cr1 0.0055(3) 0.0061(3) 0.0061(4) 0.000 0.0000(3) 0.000 K1 0.0144(5) 0.0161(5) 0.0115(5) 0.000 0.0017(4) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 '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 Cr1 Se1 Cr1 95.236(11) 3 3_545 ? Cr1 Se1 Cr1 95.241(9) 3 . ? Cr1 Se1 Cr1 95.241(9) 3_545 . ? Cr1 Se1 K1 164.466(11) 3_545 1_565 ? Cr1 Se1 K1 164.481(13) . 3 ? Cr1 Se1 K1 95.202(8) 3 3 ? Cr1 Se1 K1 95.221(8) . 1_565 ? Cr1 Se1 K1 164.466(11) 3 . ? Cr1 Se1 K1 95.202(8) 3_545 3 ? Cr1 Se1 K1 95.208(3) 3_545 . ? Cr1 Se1 K1 95.221(8) . . ? Cr1 Se1 K1 95.208(3) 3 1_565 ? K1 Se1 K1 72.411(7) . 3 ? K1 Se1 K1 72.417(7) . 1_565 ? K1 Se1 K1 72.411(7) 1_565 3 ? Se1 Cr1 Se1 180.0 7_677 3_445 ? Se1 Cr1 Se1 84.758(9) 3_455 5_677 ? Se1 Cr1 Se1 95.242(9) 3_455 . ? Se1 Cr1 Se1 95.236(11) 7_677 7_667 ? Se1 Cr1 Se1 95.242(9) 3_445 . ? Se1 Cr1 Se1 84.764(11) 3_445 7_667 ? Se1 Cr1 Se1 95.242(9) 7_667 5_677 ? Se1 Cr1 Se1 84.764(11) 7_677 3_455 ? Se1 Cr1 Se1 84.758(9) 7_677 . ? Se1 Cr1 Se1 95.236(11) 3_445 3_455 ? Se1 Cr1 Se1 84.758(9) 7_667 . ? Se1 Cr1 Se1 180.0 7_667 3_455 ? Se1 Cr1 Se1 180.000(14) 5_677 . ? Se1 Cr1 Se1 84.758(9) 3_445 5_677 ? Se1 Cr1 Se1 95.242(9) 7_677 5_677 ? Se1 K1 Se1 180.0 . 5_666 ? Se1 K1 Se1 72.411(7) 5_676 7_666 ? Se1 K1 Se1 72.411(7) 1_545 3_445 ? Se1 K1 Se1 107.583(7) . 5_676 ? Se1 K1 Se1 107.589(7) 5_666 3_445 ? Se1 K1 Se1 72.416(7) 5_666 5_676 ? Se1 K1 Se1 72.411(7) 5_666 7_666 ? Se1 K1 Se1 72.417(7) . 1_545 ? Se1 K1 Se1 72.411(7) . 3_445 ? Se1 K1 Se1 107.584(7) 5_666 1_545 ? Se1 K1 Se1 107.589(7) 5_676 3_445 ? Se1 K1 Se1 180.0 5_676 1_545 ? Se1 K1 Se1 180.0 7_666 3_445 ? Se1 K1 Se1 107.589(7) . 7_666 ? Se1 K1 Se1 107.589(7) 1_545 7_666 ? Se1 K1 K1 53.792(4) . 1_565 ? Se1 K1 K1 126.194(6) 1_545 3_455 ? Se1 K1 K1 89.991(5) 5_666 3_545 ? Se1 K1 K1 126.208(4) 5_666 1_565 ? Se1 K1 K1 89.991(5) 1_545 3_445 ? Se1 K1 K1 126.208(4) 1_545 1_565 ? Se1 K1 K1 126.216(5) 3_445 3_545 ? Se1 K1 K1 90.0 7_666 1_565 ? Se1 K1 K1 53.806(6) 5_666 3_445 ? Se1 K1 K1 90.0 3_445 1_565 ? Se1 K1 K1 53.784(5) 3_445 3_445 ? Se1 K1 K1 126.208(4) . 1_545 ? Se1 K1 K1 53.806(6) 1_545 3_545 ? Se1 K1 K1 53.792(4) 5_666 1_545 ? Se1 K1 K1 90.009(5) 5_666 3_455 ? Se1 K1 K1 126.208(4) 5_676 1_545 ? Se1 K1 K1 53.784(5) 3_445 3_455 ? Se1 K1 K1 53.792(4) 1_545 1_545 ? Se1 K1 K1 90.009(5) 5_676 3_445 ? Se1 K1 K1 90.0 7_666 1_545 ? Se1 K1 K1 126.216(5) 7_666 3_445 ? Se1 K1 K1 90.0 3_445 1_545 ? Se1 K1 K1 90.009(5) . 3_545 ? Se1 K1 K1 53.805(6) . 3 ? Se1 K1 K1 126.194(6) 5_676 3_545 ? Se1 K1 K1 126.194(6) 5_666 3 ? Se1 K1 K1 53.784(5) 7_666 3_545 ? Se1 K1 K1 89.991(5) 5_676 3 ? Se1 K1 K1 89.991(5) . 3_455 ? Se1 K1 K1 90.009(5) 1_545 3 ? Se1 K1 K1 53.806(6) 5_676 3_455 ? Se1 K1 K1 53.784(5) 7_666 3 ? Se1 K1 K1 126.216(5) 7_666 3_455 ? Se1 K1 K1 126.216(5) 3_445 3 ? Se1 K1 K1 126.195(6) . 3_445 ? Se1 K1 K1 53.792(4) 5_676 1_565 ? K1 K1 K1 119.998(1) 1_565 3_545 ? K1 K1 K1 180.0 1_565 1_545 ? K1 K1 K1 120.005(2) 3 3_455 ? K1 K1 K1 60.002(1) 1_545 3_545 ? K1 K1 K1 60.002(1) 1_565 3_455 ? K1 K1 K1 59.995(2) 3 3_545 ? K1 K1 K1 60.002(1) 1_545 3_445 ? K1 K1 K1 120.005(2) 3_445 3_545 ? K1 K1 K1 119.998(1) 1_565 3_445 ? K1 K1 K1 180.0 3 3_445 ? K1 K1 K1 119.998(1) 1_545 3_455 ? K1 K1 K1 60.002(1) 1_565 3 ? K1 K1 K1 59.995(2) 3_445 3_455 ? K1 K1 K1 119.998(1) 1_545 3 ? K1 K1 K1 180.0 3_545 3_455 ? 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 Cr1 2.5730(2) 3 ? Se1 Cr1 2.5730(2) 3_545 ? Se1 Cr1 2.5732(3) . ? Se1 K1 3.2174(3) . ? Se1 K1 3.2183(3) 3 ? Se1 K1 3.2174(3) 1_565 ? Cr1 Se1 2.5730(2) 7_677 ? Cr1 Se1 2.5730(2) 7_667 ? Cr1 Se1 2.5730(2) 3_455 ? Cr1 Se1 2.5730(2) 3_445 ? Cr1 Se1 2.5731(3) 5_677 ? K1 Se1 3.2174(3) 5_666 ? K1 Se1 3.2174(3) 1_545 ? K1 Se1 3.2183(3) 7_666 ? K1 Se1 3.2174(3) 5_676 ? K1 Se1 3.2183(3) 3_445 ? K1 K1 3.80147(9) 3_455 ? K1 K1 3.80147(9) 3_545 ? K1 K1 3.80147(9) 3_445 ? K1 K1 3.80120(10) 1_545 ? K1 K1 3.80147(9) 3 ? K1 K1 3.80120(10) 1_565 ?