#------------------------------------------------------------------------------ #$Date: 2020-03-06 02:55:56 +0200 (Fri, 06 Mar 2020) $ #$Revision: 249096 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557499.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_1557499 loop_ _publ_author_name 'Ptak, Maciej' 'Svane, Katrine L.' 'Collings, Ines E.' 'Paraguassu, Waldeci' _publ_section_title ; Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.0c00372 _journal_year 2020 _chemical_formula_moiety 'C6 H6 Cr K O12, 2(C2 H8 N)' _chemical_formula_sum 'C10 H22 Cr K N2 O12' _chemical_formula_weight 453.39 _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_hydrogens geom _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 94.74(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.2036(10) _cell_length_b 8.1487(12) _cell_length_c 12.344(12) _cell_measurement_reflns_used 315 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.4230 _cell_measurement_theta_min 2.0390 _cell_volume 822.4(8) _computing_cell_refinement 'CrysAlisPro (Agilent Technologies, 2013)' _computing_data_reduction 'CrysAlisPro (Agilent Technologies, 2013)' _computing_molecular_graphics 'SHELXLE-2011 (Huebschle, 2011)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_pressure '2.98 GPa' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 7 _diffrn_measured_fraction_theta_full 0.442 _diffrn_measured_fraction_theta_max 0.442 _diffrn_measurement_device_type 'ID15B beamline, ESRF' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.41115 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_unetI/netI 0.0405 _diffrn_reflns_Laue_measured_fraction_full 0.442 _diffrn_reflns_Laue_measured_fraction_max 0.442 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1869 _diffrn_reflns_point_group_measured_fraction_full 0.442 _diffrn_reflns_point_group_measured_fraction_max 0.442 _diffrn_reflns_theta_full 14.282 _diffrn_reflns_theta_max 14.882 _diffrn_reflns_theta_min 1.795 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 0.234 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.44361 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark blue' _exptl_crystal_density_diffrn 1.831 _exptl_crystal_description block _exptl_crystal_F_000 470 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.725 _refine_diff_density_min -0.603 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.937 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 53 _refine_ls_number_reflns 743 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.937 _refine_ls_R_factor_all 0.1393 _refine_ls_R_factor_gt 0.1099 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2931 _refine_ls_wR_factor_ref 0.3263 _reflns_Friedel_coverage 0.000 _reflns_number_gt 500 _reflns_number_total 743 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp0c00372_si_002.cif _cod_data_source_block EtaKCrF_c4_p09 _cod_original_cell_volume 822.3(8) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557499 _shelx_shelxl_version_number 2016/6 _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_res_file ; TITL EtaKCrF_c4_p09_f3_152_resl0p8_RO in P2(1)/n EtaKCrF_c4_p09_f3_152_resl0p8_RO.res created by SHELXL-2016/6 at 17:29:50 on 28-Jan-2019 REM P2(1)/n (#14 in standard setting) CELL 0.41115 8.203590 8.148728 12.343524 90.0000 94.7404 90.0000 ZERR 2.00 0.001030 0.001190 0.011759 0.0000 0.0265 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O K CR DISP $C -0.00006 0.00048 5.14168!source kissel DISP $H -0.00003 0.00000 0.64129!source kissel DISP $N 0.00062 0.00099 7.19180!source kissel DISP $O 0.00180 0.00183 10.15742!source kissel DISP $K 0.08048 0.08446 216.06612!source kissel DISP $Cr 0.16119 0.22192 542.61250!source kissel UNIT 20.00 44.00 4.00 24.00 2.00 2.00 L.S. 50 BOND $H OMIT -4 1 3 ACTA LIST 4 DELU O1 C1 O2 DELU O3 C2 O4 DELU O5 C3 O6 DELU N1 C4 C5 FMAP 2 PLAN 20 WGHT 0.100000 FVAR 9.18656 CR1 6 0.500000 0.500000 0.500000 10.50000 0.04819 K1 5 0.500000 0.500000 1.000000 10.50000 0.05892 C1 1 0.799920 0.328174 0.472685 11.00000 0.06301 AFIX 43 H1 2 0.768967 0.266035 0.530764 11.00000 -1.20000 AFIX 0 C2 1 0.340783 0.184745 0.512141 11.00000 0.06249 AFIX 43 H2 2 0.270750 0.222539 0.454419 11.00000 -1.20000 AFIX 0 C3 1 0.581925 0.483017 0.732117 11.00000 0.06333 AFIX 43 H3 2 0.486475 0.421176 0.730505 11.00000 -1.20000 AFIX 0 O1 4 0.702599 0.439706 0.432146 11.00000 0.06279 O2 4 0.933456 0.300968 0.436822 11.00000 0.06873 O3 4 0.463363 0.273167 0.544870 11.00000 0.05955 O4 4 0.310633 0.050861 0.553640 11.00000 0.07528 O5 4 0.627248 0.532442 0.639172 11.00000 0.05720 O6 4 0.653754 0.510328 0.823143 11.00000 0.08173 N1 3 0.972553 0.551942 0.750622 11.00000 0.07129 AFIX 137 H1A 2 1.015135 0.594920 0.692975 11.00000 -1.50000 H1B 2 1.026677 0.589441 0.811047 11.00000 -1.50000 H1C 2 0.867709 0.580308 0.749960 11.00000 -1.50000 AFIX 0 C4 1 0.986190 0.369532 0.747074 11.00000 0.06555 AFIX 23 H4A 2 0.957866 0.325426 0.816056 11.00000 -1.20000 H4B 2 0.906874 0.328195 0.691036 11.00000 -1.20000 AFIX 0 C5 1 1.140163 0.311612 0.726777 11.00000 0.07814 AFIX 137 H5A 2 1.140761 0.283565 0.651273 11.00000 -1.50000 H5B 2 1.165672 0.216063 0.770421 11.00000 -1.50000 H5C 2 1.220363 0.395220 0.744623 11.00000 -1.50000 AFIX 0 HKLF 4 REM EtaKCrF_c4_p09_f3_152_resl0p8_RO in P2(1)/n REM R1 = 0.1099 for 500 Fo > 4sig(Fo) and 0.1393 for all 743 data REM 53 parameters refined using 0 restraints END WGHT 0.1969 2.1290 REM Highest difference peak 0.725, deepest hole -0.603, 1-sigma level 0.107 Q1 1 0.5077 0.4935 0.4186 11.00000 0.05 0.73 Q2 1 0.5008 0.5036 0.9147 11.00000 0.05 0.59 Q3 1 0.9927 0.4951 0.7402 11.00000 0.05 0.37 Q4 1 0.5972 0.5790 0.5622 11.00000 0.05 0.34 Q5 1 0.6493 0.4999 0.5798 11.00000 0.05 0.34 Q6 1 0.6053 0.5628 0.5126 11.00000 0.05 0.33 Q7 1 0.5633 0.5913 0.4629 11.00000 0.05 0.33 Q8 1 0.4710 0.4256 0.6852 11.00000 0.05 0.31 Q9 1 0.4055 0.3573 0.6034 11.00000 0.05 0.31 Q10 1 0.6114 0.4474 0.8188 11.00000 0.05 0.30 Q11 1 0.4321 0.5867 1.0182 11.00000 0.05 0.29 Q12 1 0.9729 0.3577 0.4326 11.00000 0.05 0.29 Q13 1 0.4319 0.6064 1.0570 11.00000 0.05 0.28 Q14 1 0.4026 0.5602 1.0048 11.00000 0.05 0.28 Q15 1 0.6666 0.3114 0.4831 11.00000 0.05 0.26 Q16 1 0.5070 0.3796 0.7571 11.00000 0.05 0.26 Q17 1 0.4299 0.6072 0.5447 11.00000 0.05 0.25 Q18 1 0.6801 0.3925 0.3991 11.00000 0.05 0.25 Q19 1 0.8600 0.2342 0.4347 11.00000 0.05 0.25 Q20 1 0.4389 0.4937 0.7638 11.00000 0.05 0.25 ; _shelx_res_checksum 24798 _shelx_hkl_file ; 0 5 3 6044.97 561.829 1 0 6 4 49564.7 1892.38 1 0 7 5 1788.89 416.117 1 0 -8 1 176.547 102.631 1 0 8 5-184.016 69.3315 1 0 8 6 7790.35 856.641 1 0 9 6 145.780 115.564 1 0 9 7-119.255 142.055 1 1 0 0 70.3596 75.9981 1 -1 0 0-26.7979 30.9194 1 1 0 1 179860. 3299.48 1 -1 0 -1 181474. 3258.37 1 -1 -1 0 524423. 4479.05 1 1 1 0 492103. 4279.34 1 1 -1 1 466.447 166.372 1 -1 -1 -1 544.185 157.247 1 1 1 1 736.117 207.355 1 -1 1 -1 386.099 145.477 1 1 1 2 486043. 6286.90 1 1 2 0 147860. 2403.58 1 -1 -2 0 150098. 2563.64 1 -1 -2 -1 47799.0 1620.23 1 1 2 1 45480.8 1522.71 1 -1 -2 -2 227454. 4098.81 1 1 2 2 225580. 4247.81 1 -1 -3 0 999999. 6779.40 1 1 3 1 208.439 116.794 1 -1 -3 -1 330.952 149.667 1 1 3 2 54663.4 1991.11 1 -1 -3 -2 58400.6 2098.44 1 1 3 3 72461.3 2838.08 1 -1 -4 0 185.639 73.2367 1 -1 -4 -1 3003.59 397.663 1 1 4 1 2929.69 341.239 1 -1 -4 -2 25247.4 1378.52 1 1 4 2 25510.4 1254.11 1 1 4 3 24513.7 1515.09 1 -1 -5 0 107212. 2389.20 1 -1 -5 -1 2931.62 398.345 1 1 5 2 46566.6 1597.96 1 1 5 3 18890.8 1224.67 1 1 5 4 50185.9 2473.70 1 -1 -6 0 2515.20 363.034 1 -1 -6 -1 2978.84 365.489 1 1 6 2 14309.2 797.589 1 1 6 3-220.596 141.721 1 1 6 4 8518.94 886.649 1 1 6 5 2132.08 538.964 1 -1 -7 1 646.143 190.352 1 -1 -7 0 24331.5 1226.60 1 -1 -7 -1-2.64782 115.650 1 1 -7 1 146.067 221.335 1 1 7 3 536.932 178.901 1 1 7 4 12892.9 1001.21 1 1 7 5 3093.36 584.415 1 1 7 6 8480.68 1138.00 1 -1 -8 1 4109.03 467.678 1 -1 -8 0-239.028 212.785 1 1 -8 1-369.883 203.385 1 1 8 4 207.192 105.701 1 1 8 5 214.133 118.779 1 1 8 6 236.122 241.882 1 1 8 7-94.3693 152.441 1 -1 -9 1-216.579 155.304 1 1 9 5 584.074 179.629 1 1 9 6 1601.83 337.606 1 -1 -10 2 234.901 151.565 1 -1 -10 1 726.715 229.810 1 1 -10 2 643.359 406.400 1 -2 0 1-86.6133 98.8488 1 2 0 -1 3.04623 60.1062 1 -2 0 0 777099. 7705.45 1 2 0 0 752798. 7275.49 1 2 0 1 54.5651 86.7517 1 -2 0 -1 29.4623 112.663 1 -2 0 -2 2566.89 599.281 1 2 0 2 2500.72 563.453 1 2 1 -1 381391. 5198.44 1 -2 1 1 385206. 5182.66 1 2 -1 -1 377781. 4778.51 1 -2 -1 1 391540. 5366.84 1 2 1 0 155695. 3357.44 1 -2 1 0 160075. 3504.86 1 -2 -1 0 159589. 3500.29 1 2 -1 0 157273. 3350.82 1 -2 1 -1 120319. 3384.78 1 2 1 1 114824. 3217.25 1 2 -1 1 121296. 3363.53 1 -2 -1 -1 118208. 3255.94 1 2 -1 2 209678. 5132.78 1 2 1 2 208990. 5012.79 1 -2 -1 -2 212343. 4973.75 1 -2 1 -2 208269. 5042.32 1 2 1 3 618.332 387.674 1 -2 -1 -3 333.188 238.024 1 -2 2 2 266.593 71.1883 1 -2 -2 1 6168.10 694.545 1 2 -2 -1 5906.81 586.738 1 -2 2 1 5598.86 606.440 1 2 -2 0 168335. 3503.81 1 2 2 0 164215. 3596.64 1 -2 2 0 169399. 3743.86 1 -2 -2 0 170262. 3734.68 1 2 -2 1 19123.8 1390.10 1 2 2 1 18870.6 1287.22 1 -2 -2 -1 19818.4 1349.60 1 -2 2 -1 19152.2 1416.10 1 2 2 2 51060.9 2431.53 1 -2 -2 -2 55974.9 2610.01 1 2 -2 2 52736.3 2717.74 1 2 2 3 24260.3 1932.85 1 -2 -2 -3 25796.0 1961.63 1 -2 3 2 13722.8 924.395 1 -2 -3 1 35780.9 1742.10 1 2 -3 -1 35383.0 1391.56 1 -2 3 1 32902.4 1485.53 1 -2 -3 0 6961.15 857.808 1 2 3 0 5433.11 719.211 1 -2 3 0 5950.89 767.862 1 2 -3 0 6862.67 783.070 1 -2 -3 -1 36401.5 1861.45 1 2 3 1 34359.2 1711.82 1 2 -3 1 35332.2 1967.47 1 -2 3 -1 33761.5 1894.06 1 2 -3 2 10780.9 1289.62 1 -2 -3 -2 12781.4 1239.20 1 2 3 2 11731.2 1144.82 1 2 3 3 883.995 335.991 1 -2 -3 -3 948.266 360.586 1 2 3 4 2092.92 681.976 1 -2 4 2 197372. 3471.68 1 -2 4 1 16004.2 1044.16 1 -2 -4 1 17599.9 1218.15 1 2 -4 -1 17881.7 909.245 1 -2 4 0 153808. 3796.91 1 2 4 0 154415. 3324.09 1 -2 -4 0 152133. 3716.80 1 2 -4 0 155293. 3275.70 1 -2 -4 -1 18253.2 1331.74 1 2 4 1 20646.3 1325.88 1 2 -4 1 18135.2 1423.46 1 2 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1 -2 -7 0 3142.49 557.453 1 -2 -7 -1 613.384 261.571 1 2 -7 1 878.476 292.970 1 -2 -7 -2 6227.51 863.897 1 2 -7 2 7148.87 1066.22 1 2 7 3 207.339 202.244 1 2 7 4 313.020 187.087 1 2 7 5 313.974 244.025 1 2 7 6 2085.53 610.988 1 2 7 7 32.2148 386.252 1 -2 -8 1 259.930 207.413 1 -2 -8 0 23401.3 1559.64 1 2 -8 1 67.3302 99.5541 1 -2 -8 -1-629.519 369.580 1 -2 -8 -2 20541.6 1737.02 1 2 -8 2 19798.8 1696.16 1 2 8 3 297.976 157.927 1 2 8 4 8988.70 973.029 1 2 8 5-282.843 282.825 1 2 8 6 3551.22 700.344 1 2 8 7 796.008 358.820 1 2 8 8 2515.18 895.690 1 -2 -9 2-1996.66 589.587 1 -2 -9 1 2009.32 428.409 1 -2 -9 0-220.584 170.188 1 -2 -9 -1 951.198 393.478 1 2 -9 1 329.296 97.8986 1 2 -9 2 815.145 340.680 1 2 9 4 217.811 170.434 1 2 9 5 1345.45 399.741 1 2 9 6 168.088 231.969 1 -3 0 2 2.86971 125.558 1 3 0 -2 53.3706 113.191 1 -3 0 1 34686.5 1953.41 1 3 0 -1 31954.8 1768.58 1 -3 0 0-72.8569 159.258 1 3 0 0 51.8853 94.4347 1 -3 0 -1 195535. 5084.14 1 3 0 1 195872. 4938.21 1 -3 0 -2-34.3033 205.068 1 3 0 2 84.3310 125.167 1 -3 0 -3 7847.54 1234.54 1 3 0 3 7878.78 1251.55 1 3 0 4-234.942 297.926 1 3 -1 -2 782085. 8338.09 1 -3 1 2 784228. 9136.34 1 3 1 -1 58014.6 2406.08 1 3 -1 -1 58646.6 2349.11 1 -3 1 1 58866.3 2543.91 1 -3 -1 1 61259.1 2616.81 1 -3 -1 0 34729.7 2016.12 1 3 -1 0 32854.9 1826.45 1 3 1 0 31776.0 1828.09 1 -3 1 0 34272.8 2016.84 1 -3 1 -1 9924.62 1134.74 1 3 -1 1 10068.9 1081.27 1 3 1 1 8005.35 943.791 1 -3 -1 -1 8695.21 1027.04 1 -3 1 -2 540905. 9419.86 1 -3 -1 -2 546945. 9207.08 1 3 -1 2 544609. 9368.13 1 3 1 2 545277. 9076.61 1 -3 -1 -3-35.1068 188.520 1 3 -1 3 293.003 283.539 1 -3 1 -3 406.898 267.514 1 3 1 3 2.54283 90.0608 1 -3 -1 -4 256646. 7145.07 1 3 1 4 261560. 7528.09 1 3 -2 -2 59516.7 2252.35 1 -3 2 2 60104.9 2538.02 1 -3 2 1 43737.1 2267.65 1 3 -2 -1 41341.8 1980.97 1 -3 -2 1 45057.3 2362.36 1 3 2 -1 44768.8 2159.59 1 3 2 0 25221.6 1688.92 1 -3 2 0 23597.7 1697.21 1 -3 -2 0 26645.7 1867.42 1 3 -2 0 23590.8 1630.96 1 3 -2 1 308476. 6366.41 1 3 2 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-7 -4 3 296.139 276.661 1 7 -4 -3 982.911 549.707 1 -7 4 3 205.426 281.823 1 7 -4 -2 366.363 388.114 1 -7 -4 2 189.873 341.345 1 -7 4 2-469.551 366.673 1 7 4 -2-177.318 297.655 1 -7 4 1-789.345 582.891 1 7 -4 -1-163.051 203.297 1 7 4 -1-437.602 330.602 1 -7 -4 1-326.842 525.113 1 -7 -4 0 24.6482 261.234 1 7 -4 0-499.650 516.430 1 7 4 0-273.767 306.754 1 -7 4 0 167.790 554.537 1 7 4 1 2325.12 762.442 1 -7 -4 -1 1407.11 568.578 1 7 -4 1 3259.38 979.642 1 -7 4 -1 2793.63 982.911 1 -7 4 -2 6402.52 1552.41 1 7 4 2 5293.46 1223.65 1 7 -4 2 6286.08 1341.36 1 -7 -4 -2 6076.12 1504.50 1 7 4 3 1218.89 691.057 1 7 -4 3 1303.12 631.426 1 -7 4 -3 2846.39 1336.55 1 -7 -4 -3 1740.11 1061.73 1 7 -4 4 329.721 492.203 1 -7 4 -4 573.466 607.114 1 -7 -4 -4-70.4065 304.510 1 7 4 4 503.448 476.849 1 7 -4 5-23.4239 382.438 1 -7 -4 -5 1099.76 673.949 1 7 4 5 297.250 361.917 1 7 -4 6 2615.06 1282.19 1 7 4 6 790.100 436.604 1 -7 -4 -6 1233.28 947.498 1 7 4 7 951.074 810.390 1 -7 -4 -7 267.932 568.387 1 7 4 8 725.311 569.138 1 -7 5 5 1783.66 695.428 1 -7 5 4 4124.80 1226.92 1 7 -5 -3 2096.60 610.403 1 -7 5 3 2060.93 907.997 1 -7 -5 3 307.020 257.575 1 -7 -5 2 17126.9 2318.82 1 -7 5 2 17181.1 2376.57 1 7 -5 -2 17881.6 1888.65 1 7 -5 -1 1566.46 567.115 1 7 5 -1 1600.71 561.284 1 -7 -5 1 275.024 194.857 1 -7 5 1 769.529 243.309 1 -7 5 0 24610.4 2922.40 1 -7 -5 0 22926.8 2788.88 1 7 -5 0 26314.2 2531.99 1 7 5 0 25255.0 2504.95 1 -7 -5 -1 267.711 276.382 1 7 -5 1 1614.02 701.126 1 7 5 1 1758.84 784.245 1 -7 5 -1 1977.92 1003.28 1 -7 5 -2 23140.3 3082.85 1 -7 -5 -2 23173.9 2992.62 1 7 -5 2 26775.0 2951.67 1 7 5 2 26189.5 2830.22 1 -7 5 -3 1520.49 776.809 1 7 -5 3 1165.51 559.714 1 7 5 3 2748.86 955.657 1 -7 -5 -3 1460.80 840.355 1 7 5 4 1700.32 863.419 1 7 -5 4 3083.22 1107.10 1 -7 5 -4 3274.54 1267.75 1 -7 -5 -4 3067.52 1255.42 1 7 -5 5 48.9096 690.340 1 -7 -5 -5 214.547 463.656 1 7 5 5 799.627 542.723 1 -7 -5 -6 8871.70 2167.97 1 7 5 6 7518.37 2133.08 1 7 5 7-341.903 247.571 1 -7 -5 -7-1016.13 1011.31 1 -7 6 6 315.621 341.591 1 -7 6 5-143.655 258.628 1 -7 6 4 414.142 180.559 1 -7 6 3 4327.97 1198.24 1 -7 6 2 3009.41 1082.98 1 -7 -6 2 3338.49 969.537 1 7 -6 -2 3877.37 798.917 1 7 6 -1 4529.71 988.354 1 7 -6 -1 4126.83 868.332 1 -7 -6 1 3174.68 1075.12 1 -7 6 1 3426.42 930.828 1 -7 -6 0-704.505 635.368 1 7 -6 0 249.023 426.004 1 7 6 0-858.398 504.573 1 -7 -6 -1 2981.75 1008.31 1 7 -6 1 3786.60 1000.17 1 -7 6 -1 4650.29 1344.75 1 7 6 1 4361.47 1024.96 1 7 6 2 893.401 468.845 1 -7 6 -2 762.126 754.282 1 7 -6 2-500.059 505.052 1 -7 -6 -2-1130.92 752.617 1 -7 6 -3 959.786 711.105 1 7 -6 3 301.002 455.157 1 -7 -6 -3 1033.31 882.439 1 7 6 3 1083.70 609.789 1 7 -6 4-39.7401 342.302 1 7 6 4-128.398 339.458 1 7 6 5 1435.92 759.283 1 7 -6 5-565.898 785.425 1 -7 -6 -5-15.2839 642.604 1 -7 7 4 5499.65 1326.79 1 -7 7 3-264.392 500.866 1 -7 7 2 6609.18 1497.10 1 -7 -7 2 7877.43 1625.50 1 7 -7 -2 8490.73 1170.09 1 -7 -7 1 697.845 548.316 1 -7 7 1 1865.54 884.059 1 7 -7 -1 1121.24 513.673 1 7 -7 0 9628.36 1540.76 1 -7 -7 0 5697.60 1405.15 1 -7 7 0 5729.11 1390.05 1 7 7 0 8597.57 1470.29 1 -7 -7 -1-153.910 298.056 1 7 -7 1 1090.38 606.181 1 -7 7 -1 122.585 352.315 1 7 7 1 138.269 301.847 1 7 -7 2 5324.79 1295.23 1 -7 7 -2 4870.28 1406.46 1 7 7 2 5552.76 1288.88 1 -7 -7 -2 4779.10 1455.59 1 -8 0 4 5097.86 1378.07 1 -8 0 3-585.558 554.391 1 8 0 -3-129.845 347.496 1 8 0 -2 420.023 448.952 1 -8 0 2 289.476 565.577 1 -8 0 1-246.896 345.044 1 8 0 -1 442.212 521.646 1 8 0 0 12317.9 1891.78 1 -8 0 0 10865.1 2009.84 1 -8 0 -1-149.395 312.456 1 8 0 1-56.7783 289.627 1 8 0 2 3501.22 1064.51 1 -8 0 -2 3178.83 1116.30 1 -8 0 -3-144.766 371.258 1 8 0 3 306.144 498.557 1 8 0 4 8133.39 1850.65 1 -8 0 -4 6419.74 1681.27 1 8 0 5 621.801 530.964 1 -8 0 -5 634.688 852.680 1 8 0 6 25221.2 3573.89 1 -8 0 -6 24070.0 3589.80 1 8 0 7 205.011 334.382 1 -8 0 -7 199.162 554.660 1 -8 1 4 855.949 664.264 1 -8 1 3 1201.24 646.522 1 -8 -1 3 1859.39 817.438 1 8 -1 -3 2258.37 732.626 1 8 1 -3 2460.83 807.450 1 8 -1 -2 2435.39 777.105 1 8 1 -2 3619.90 1073.48 1 -8 1 2 3127.67 1163.54 1 -8 -1 2 1908.93 759.187 1 -8 1 1-263.539 238.119 1 8 -1 -1 173.969 337.857 1 -8 -1 1-117.500 269.769 1 8 1 -1-220.480 386.424 1 8 1 0 1062.51 615.321 1 -8 1 0 1467.45 840.148 1 -8 -1 0 1152.98 730.300 1 8 -1 0 993.028 477.016 1 -8 1 -1 1749.99 829.098 1 -8 -1 -1 3423.26 1239.43 1 8 -1 1 1216.26 609.328 1 8 1 1 2741.59 1032.47 1 8 -1 2 260.301 307.251 1 8 1 2-104.246 244.309 1 -8 1 -2 675.803 248.351 1 -8 -1 -2-85.2757 467.748 1 -8 1 -3 1372.23 691.102 1 -8 -1 -3 1313.79 785.409 1 8 -1 3 2722.87 1043.68 1 8 1 3 2603.68 969.703 1 8 -1 4 749.168 669.822 1 -8 1 -4 471.642 710.499 1 8 1 4 1107.70 771.519 1 -8 -1 -4-44.3885 325.998 1 8 -1 5 2423.44 1080.42 1 8 1 5 3762.20 1456.86 1 -8 1 -5 3080.38 1161.44 1 -8 -1 -5 2776.89 1230.52 1 8 -1 6 6.58959 483.776 1 8 1 6 544.092 751.036 1 -8 1 -6-697.046 642.938 1 -8 -1 -6-278.625 507.625 1 8 -1 7-361.661 449.483 1 8 1 7 1313.09 980.504 1 -8 1 -7-113.070 724.464 1 -8 -1 -7 215.330 593.182 1 -8 2 4 20236.0 2756.91 1 8 -2 -3 396.166 378.974 1 -8 -2 3 967.674 500.245 1 8 2 -3 453.929 308.436 1 -8 2 3-44.2850 384.525 1 -8 2 2 22374.9 2921.55 1 -8 -2 2 23906.5 3067.20 1 8 -2 -2 23253.7 2506.90 1 8 2 -2 22976.2 2520.60 1 -8 2 1-169.149 315.743 1 8 -2 -1 711.399 603.356 1 -8 -2 1 79.1542 262.160 1 8 2 -1 508.098 311.422 1 -8 2 0 27095.9 3308.74 1 -8 -2 0 24516.5 3149.47 1 8 -2 0 25535.2 2716.54 1 8 2 0 27634.0 2856.90 1 -8 -2 -1 652.630 648.931 1 8 -2 1 753.908 504.696 1 8 2 1 932.972 569.081 1 -8 2 -1 931.905 727.489 1 8 -2 2 17714.3 2442.04 1 8 2 2 18733.0 2478.51 1 -8 2 -2 20281.8 2966.05 1 -8 -2 -2 15772.4 2512.11 1 8 2 3-654.016 591.250 1 -8 2 -3 937.734 733.566 1 8 -2 3 759.922 437.816 1 -8 -2 -3-391.949 749.478 1 8 -2 4-502.499 632.975 1 -8 -2 -4 500.785 704.654 1 8 2 4-445.632 460.682 1 8 -2 5 2914.67 1127.66 1 -8 2 -5 3247.35 1460.78 1 8 2 5 3149.01 1251.21 1 -8 -2 -5 3458.62 1438.78 1 8 -2 6 9268.84 2255.35 1 8 2 6 9647.14 2081.35 1 -8 2 -6 8621.53 2022.20 1 -8 -2 -6 6459.92 1886.49 1 8 -2 7 955.979 1100.41 1 8 2 7 907.404 715.408 1 -8 -2 -7 982.397 982.898 1 8 2 8 1433.24 1204.28 1 -8 3 5 188.206 297.096 1 -8 3 4 183.796 227.467 1 8 -3 -3 6357.23 1304.18 1 -8 -3 3 4312.08 1236.64 1 -8 3 3 5104.58 1283.68 1 8 -3 -2 938.198 436.781 1 8 3 -2 2163.22 777.126 1 -8 3 2 1493.90 748.627 1 -8 -3 2 1423.73 709.328 1 -8 3 1 6858.77 1591.41 1 8 3 -1 6092.37 1278.53 1 8 -3 -1 6936.05 1373.67 1 -8 -3 1 4728.82 1257.73 1 8 3 0 437.024 468.097 1 8 -3 0 83.6907 201.893 1 8 3 1 6463.03 1329.88 1 -8 -3 -1 6235.89 1521.91 1 8 -3 1 6997.11 1444.65 1 -8 3 -1 7399.07 1855.35 1 8 -3 2 90.8991 168.710 1 8 3 2 520.752 493.972 1 -8 3 -2 99.7840 502.757 1 -8 -3 -2-268.580 350.908 1 8 3 3 683.398 852.098 1 -8 3 -3 369.228 442.469 1 8 -3 3 750.759 581.199 1 -8 -3 -3 1347.59 1374.97 1 8 -3 4 792.000 513.741 1 -8 -3 -4 1635.04 1110.34 1 8 3 4 229.843 354.490 1 8 -3 5 1113.22 846.630 1 -8 3 -5 376.464 398.872 1 -8 -3 -5 633.576 865.901 1 8 3 5 1300.04 967.237 1 8 -3 6 141.842 270.417 1 -8 3 -6-462.733 637.150 1 8 3 6-745.645 801.265 1 -8 -3 -6-961.940 586.445 1 8 3 7-623.159 623.704 1 -8 -3 -7 191.678 576.472 1 -8 4 5 710.215 648.709 1 -8 4 4 4054.88 1274.64 1 -8 -4 3 122.748 283.576 1 8 -4 -3 805.334 444.395 1 -8 4 3 1392.34 753.017 1 8 -4 -2 7857.41 1366.49 1 -8 4 2 8327.15 1712.36 1 8 4 -2 9522.72 1534.20 1 -8 -4 2 6863.79 1587.92 1 -8 4 1 206.073 229.655 1 8 -4 -1 228.070 343.792 1 -8 -4 1 71.3865 286.902 1 8 4 -1 354.940 456.298 1 -8 -4 0 13662.0 2320.23 1 8 4 0 14723.4 2107.75 1 8 -4 0 14524.8 2027.55 1 -8 4 0 16536.5 2666.95 1 -8 -4 -1 3452.86 1195.42 1 8 4 1 3783.19 1059.43 1 8 -4 1 3682.51 980.129 1 -8 4 -1 3332.39 1135.36 1 8 -4 2 23015.0 2813.66 1 8 4 2 20368.9 2623.07 1 -8 4 -2 20856.1 3063.30 1 -8 -4 -2 17067.5 2691.61 1 8 4 3-249.112 555.749 1 -8 4 -3-324.437 577.117 1 8 -4 3-332.449 416.662 1 -8 -4 -3 637.829 648.455 1 8 4 4 3206.73 1288.84 1 -8 4 -4 3166.41 1379.02 1 -8 -4 -4 1118.80 640.187 1 8 -4 5 2024.67 1069.36 1 -8 4 -5 1037.73 845.447 1 -8 -4 -5 281.029 440.857 1 8 4 5-52.5638 521.367 1 8 -4 6 10651.5 2465.27 1 -8 -4 -6 8522.08 2440.22 1 8 4 6 11164.6 2570.26 1 -8 5 5-638.156 552.998 1 -8 5 4 510.484 603.917 1 -8 -5 3 48.0105 451.690 1 -8 5 3 357.615 317.692 1 8 -5 -3 115.132 329.081 1 -8 5 2 717.401 796.583 1 8 -5 -2-130.762 267.274 1 -8 -5 2 1415.96 975.333 1 8 5 -1 980.400 630.403 1 8 -5 -1 244.824 275.517 1 -8 -5 1 898.279 756.209 1 -8 5 1 395.198 307.898 1 8 5 0-8.55156 245.892 1 -8 -5 0-8.99500 264.789 1 -8 5 0-262.797 468.106 1 8 -5 0-74.2298 370.988 1 -8 -5 -1 472.517 723.450 1 8 -5 1 486.311 380.744 1 8 5 1 1231.36 760.266 1 -8 5 -1 567.305 490.748 1 8 -5 2 2669.30 949.492 1 8 5 2 3099.97 1038.43 1 -8 5 -2 3169.20 1235.36 1 -8 -5 -2 2056.14 965.390 1 -8 5 -3-792.951 957.632 1 8 5 3 437.525 224.867 1 8 -5 3-487.534 715.882 1 -8 -5 -3 633.032 753.055 1 8 5 4 37.6853 250.105 1 -8 5 -4 286.294 540.925 1 8 -5 4 672.570 698.818 1 -8 -5 -4 795.189 785.521 1 -8 6 4 3059.52 1080.21 1 -8 -6 3 847.531 701.150 1 -8 6 3 1049.70 794.895 1 8 -6 -3 539.825 241.911 1 -8 6 2 5440.96 1540.76 1 8 -6 -2 5828.07 1130.57 1 -8 -6 2 3930.72 1305.71 1 8 6 -1-519.562 389.504 1 -8 -6 1-752.720 732.576 1 8 -6 -1-93.4021 210.121 1 -8 6 1-223.866 240.023 1 8 -6 0 9587.91 1649.51 1 -8 -6 0 10488.0 2036.27 1 -8 6 0 9292.53 1990.05 1 8 6 0 9298.11 1560.57 1 8 6 1-241.964 189.855 1 -8 -6 -1 87.0694 321.137 1 8 -6 1 274.732 306.564 1 8 -6 2 6798.16 1554.13 1 8 6 2 4641.85 1312.65 1 -8 6 -2 5789.63 1699.52 1 -8 -6 -2 3445.86 1243.83 1 -9 0 4-255.616 337.366 1 9 0 -3 93.9974 288.470 1 -9 0 3-412.730 596.189 1 9 0 -2 189.323 458.276 1 -9 0 2 796.470 749.976 1 -9 0 1 3206.21 1178.24 1 9 0 -1 4213.89 1089.91 1 9 0 0 180.357 239.891 1 -9 0 0-421.961 525.708 1 -9 0 -1-414.618 676.067 1 9 0 1-372.313 517.977 1 9 0 2 615.462 641.759 1 -9 0 -2 890.647 865.014 1 9 0 3 1887.30 956.649 1 -9 0 -3 655.087 593.615 1 -9 0 -4 940.923 900.138 1 9 0 4 532.087 674.589 1 -9 0 -5-414.572 556.777 1 9 0 5 1077.72 863.991 1 9 0 6 1491.69 1121.32 1 -9 0 -6 447.619 976.415 1 -9 1 4 9115.50 2011.85 1 -9 -1 4 2582.79 1110.17 1 -9 -1 3-551.247 623.700 1 9 1 -3 93.7741 303.234 1 9 -1 -3-556.768 448.753 1 -9 1 3 718.523 625.688 1 9 -1 -2 21765.3 2511.09 1 9 1 -2 21946.4 2640.71 1 -9 1 2 19604.5 2875.82 1 -9 -1 2 19420.2 3013.39 1 -9 1 1 555.078 303.786 1 -9 -1 1 340.244 201.358 1 9 -1 -1 2166.11 860.402 1 9 1 -1 2270.20 948.752 1 9 -1 0 16735.6 2326.30 1 -9 1 0 14355.8 2521.99 1 -9 -1 0 15407.9 2544.77 1 9 1 0 15628.3 2284.09 1 -9 -1 -1 3741.88 1352.95 1 9 -1 1 4146.04 1269.34 1 9 1 1 5635.94 1433.16 1 -9 1 -1 5526.61 1624.92 1 9 -1 2 19505.9 2614.82 1 9 1 2 17556.5 2531.36 1 -9 1 -2 17543.6 2978.54 1 -9 -1 -2 15825.8 2650.18 1 9 -1 3 1231.24 845.668 1 9 1 3 1581.62 1029.64 1 -9 1 -3 1268.72 862.788 1 -9 -1 -3 1912.73 958.257 1 -9 1 -4 2369.80 1152.68 1 -9 -1 -4 2523.64 1223.01 1 9 -1 4 3457.89 1306.91 1 9 1 4 2693.26 1144.52 1 9 -1 5 1758.37 843.949 1 -9 1 -5 1157.29 778.031 1 -9 -1 -5 2653.27 1433.63 1 9 1 5 886.622 876.850 1 9 -1 6 8802.66 2183.95 1 9 1 6 9041.90 2225.52 1 -9 1 -6 5401.53 1771.73 1 -9 -1 -6 6303.00 1908.37 1 -9 2 4 522.323 694.127 1 -9 -2 3 582.647 649.766 1 9 -2 -3 501.216 355.486 1 9 2 -3 964.980 595.184 1 -9 2 3 161.481 292.062 1 9 -2 -2-446.439 438.656 1 -9 2 2 996.230 800.669 1 -9 -2 2 682.392 499.260 1 9 2 -2-103.990 368.873 1 9 2 -1 8464.84 1676.42 1 -9 2 1 6308.41 1713.84 1 -9 -2 1 5756.65 1615.03 1 9 -2 -1 6054.90 1406.23 1 9 -2 0 3100.36 1085.58 1 -9 2 0 1917.93 823.394 1 -9 -2 0 1258.11 709.323 1 9 2 0 2916.13 1032.71 1 9 2 1 209.206 399.729 1 -9 -2 -1-81.5839 303.844 1 -9 2 -1-748.945 890.185 1 9 -2 2 718.539 713.551 1 9 2 2 2118.42 996.395 1 -9 2 -2 1047.90 1085.33 1 -9 -2 -2 1042.39 831.548 1 9 2 3 302.988 673.057 1 -9 2 -3-848.949 961.538 1 -9 -2 -3-1114.56 804.929 1 9 -2 3 1113.43 683.986 1 9 2 4 877.255 735.743 1 -9 2 -4 703.373 845.840 1 -9 -2 -4 532.480 452.859 1 9 -2 4-499.052 594.265 1 9 -2 5 1072.94 823.613 1 -9 2 -5 155.912 777.697 1 -9 -2 -5-366.930 471.459 1 9 2 5 184.302 319.117 1 -9 3 5-233.563 483.475 1 -9 3 4 3269.48 1222.06 1 -9 -3 3 563.017 596.237 1 9 -3 -3 483.898 341.413 1 -9 3 3 390.046 472.437 1 9 -3 -2 8896.96 1642.30 1 9 3 -2 9209.07 1651.89 1 -9 3 2 5242.47 1648.08 1 -9 -3 2 7055.03 1851.97 1 -9 3 1-36.0081 401.266 1 9 3 -1-132.897 189.417 1 -9 -3 1-125.217 342.573 1 9 -3 -1 153.307 242.940 1 -9 3 0 7384.18 1871.90 1 9 -3 0 10301.9 1892.89 1 -9 -3 0 8832.49 1934.79 1 9 3 0 8473.46 1677.06 1 -9 -3 -1 1061.48 880.960 1 9 3 1 351.627 337.441 1 9 -3 1-162.887 189.863 1 -9 3 -1 1590.74 1023.96 1 9 -3 2 9070.15 1844.23 1 -9 3 -2 8354.70 1962.75 1 9 3 2 7910.05 1706.40 1 -9 -3 -2 4180.93 1413.24 1 9 3 3 989.510 561.032 1 -9 3 -3 795.196 1015.38 1 -9 -3 -3-108.472 568.401 1 9 -3 3 746.126 731.936 1 9 3 4 3675.52 1486.91 1 -9 3 -4 3683.18 1482.12 1 9 -3 4 5546.41 1618.53 1 -9 -3 -4 1838.51 1117.06 1 -9 4 5-525.561 505.177 1 -9 4 4-759.604 705.718 1 -9 -4 3 719.820 685.732 1 9 -4 -3-208.881 364.423 1 -9 4 3 94.7631 443.077 1 -9 4 2 958.453 685.297 1 9 -4 -2-37.1173 371.155 1 9 4 -2 623.537 528.904 1 -9 -4 2-146.063 425.215 1 -9 4 1-773.657 666.135 1 -9 -4 1 725.442 725.965 1 9 -4 -1 113.533 187.893 1 9 4 -1-499.846 582.251 1 9 -4 0 626.904 600.616 1 -9 -4 0 321.891 509.069 1 -9 4 0 1459.18 987.088 1 9 4 0 1025.55 659.656 1 -9 -4 -1 250.612 401.933 1 9 4 1 622.262 462.334 1 9 -4 1 601.159 320.080 1 9 4 2 406.226 500.438 1 9 -4 2 638.126 669.655 1 -9 4 -2-699.584 779.385 1 -9 -4 -2-247.367 592.210 1 -9 4 -3 770.728 907.264 1 9 4 3 678.357 505.358 1 -9 -4 -3-61.0382 569.884 1 9 -4 3 123.842 380.994 1 -10 0 4 1997.77 1173.78 1 -10 0 3-314.729 567.630 1 10 0 -3 127.545 404.369 1 -10 0 2 7600.13 1967.66 1 10 0 -2 9536.77 1809.46 1 -10 0 1 38.2272 490.546 1 10 0 -1 1507.13 782.371 1 -10 0 0 4214.99 1567.58 1 10 0 0 5147.52 1311.00 1 10 0 1 715.116 609.112 1 -10 0 -1 1098.86 1014.22 1 10 0 2 5606.04 1503.70 1 -10 0 -2 4708.71 1810.99 1 -10 -1 4-69.1164 279.923 1 -10 1 4 200.898 439.181 1 10 1 -3 894.084 411.716 1 10 -1 -3 1184.60 621.369 1 -10 1 3 1689.37 947.704 1 -10 -1 3 1154.66 842.816 1 10 -1 -2 554.219 534.691 1 -10 1 2 78.9841 390.239 1 -10 -1 2-453.761 487.312 1 10 1 -2-599.273 530.110 1 10 1 -1-457.732 464.987 1 -10 1 1-89.7128 467.721 1 -10 -1 1-231.264 632.896 1 10 -1 -1 717.305 659.566 1 -10 1 0 1121.12 929.126 1 10 -1 0-103.907 451.303 1 10 1 0 52.6427 504.817 1 -10 -1 -1 3751.01 1555.08 1 10 1 1 4051.16 1124.77 1 10 -1 1 2992.65 1014.25 1 -10 1 -1 3903.56 1502.52 1 10 2 -2 14538.7 2258.11 1 -10 2 2 14703.5 2876.57 1 10 -2 -2 14185.2 2268.83 1 -10 -2 2 14014.6 2759.48 1 10 2 -1 114.355 290.835 1 -10 2 1 1009.60 772.484 1 -10 -2 1 948.844 938.658 1 10 -2 -1 94.0896 300.667 1 -10 2 0 9876.10 2455.10 1 -10 -2 0 11704.8 2544.74 1 10 -2 0 13179.7 2360.75 1 10 2 0 11003.0 1968.40 1 0 0 0 0.00 0.00 0 TITL EtaKCrF_c4_p09_f3_152_resl0p8_RO in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.41115 8.203590 8.148728 12.343524 90.0000 94.7404 90.0000 ZERR 2.00 0.001030 0.001190 0.011759 0.0000 0.0265 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O K Cr UNIT 20.00 44.00 4.00 24.00 2.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 8224 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 Cr1 Cr 0.500000 0.500000 0.500000 0.0482(10) Uiso 1 2 d S . P . . K1 K 0.500000 0.500000 1.000000 0.0589(12) Uiso 1 2 d S . P . . C1 C 0.7999(12) 0.3282(12) 0.473(2) 0.063(3) Uiso 1 1 d . . . . . H1 H 0.768967 0.266035 0.530764 0.076 Uiso 1 1 calc R U . . . C2 C 0.3408(13) 0.1847(12) 0.5121(19) 0.062(3) Uiso 1 1 d . . . . . H2 H 0.270750 0.222539 0.454419 0.075 Uiso 1 1 calc R U . . . C3 C 0.5819(14) 0.4830(13) 0.732(2) 0.063(3) Uiso 1 1 d . . . . . H3 H 0.486475 0.421176 0.730505 0.076 Uiso 1 1 calc R U . . . O1 O 0.7026(8) 0.4397(9) 0.4321(12) 0.063(2) Uiso 1 1 d . . . . . O2 O 0.9335(8) 0.3010(9) 0.4368(13) 0.069(2) Uiso 1 1 d . . . . . O3 O 0.4634(7) 0.2732(9) 0.5449(11) 0.0596(19) Uiso 1 1 d . . . . . O4 O 0.3106(9) 0.0509(11) 0.5536(15) 0.075(2) Uiso 1 1 d . . . . . O5 O 0.6272(8) 0.5324(8) 0.6392(14) 0.0572(19) Uiso 1 1 d . . . . . O6 O 0.6538(12) 0.5103(10) 0.8231(17) 0.082(3) Uiso 1 1 d . . . . . N1 N 0.9726(11) 0.5519(13) 0.751(2) 0.071(3) Uiso 1 1 d . . . . . H1A H 1.015135 0.594920 0.692975 0.107 Uiso 1 1 calc R U . . . H1B H 1.026677 0.589441 0.811047 0.107 Uiso 1 1 calc R U . . . H1C H 0.867709 0.580308 0.749960 0.107 Uiso 1 1 calc R U . . . C4 C 0.9862(12) 0.3695(13) 0.7471(19) 0.066(3) Uiso 1 1 d . . . . . H4A H 0.957866 0.325426 0.816056 0.079 Uiso 1 1 calc R U . . . H4B H 0.906874 0.328195 0.691036 0.079 Uiso 1 1 calc R U . . . C5 C 1.1402(13) 0.3116(15) 0.727(2) 0.078(4) Uiso 1 1 d . . . . . H5A H 1.140761 0.283565 0.651273 0.117 Uiso 1 1 calc R U . . . H5B H 1.165672 0.216063 0.770421 0.117 Uiso 1 1 calc R U . . . H5C H 1.220363 0.395220 0.744623 0.117 Uiso 1 1 calc R U . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.0805 0.0845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.1612 0.2219 '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 O5 Cr1 O5 180.0 . 3_666 ? O5 Cr1 O3 87.8(4) . . ? O5 Cr1 O3 92.2(4) 3_666 . ? O5 Cr1 O3 92.2(4) . 3_666 ? O5 Cr1 O3 87.8(4) 3_666 3_666 ? O3 Cr1 O3 180.0 . 3_666 ? O5 Cr1 O1 90.0(5) . 3_666 ? O5 Cr1 O1 90.0(5) 3_666 3_666 ? O3 Cr1 O1 87.8(4) . 3_666 ? O3 Cr1 O1 92.2(4) 3_666 3_666 ? O5 Cr1 O1 90.0(5) . . ? O5 Cr1 O1 90.0(5) 3_666 . ? O3 Cr1 O1 92.2(4) . . ? O3 Cr1 O1 87.8(4) 3_666 . ? O1 Cr1 O1 180.0 3_666 . ? O6 K1 O6 180.0 . 3_667 ? O6 K1 O4 71.9(5) . 4_666 ? O6 K1 O4 108.1(5) 3_667 4_666 ? O6 K1 O4 108.1(5) . 2_556 ? O6 K1 O4 71.9(5) 3_667 2_556 ? O4 K1 O4 180.0 4_666 2_556 ? O6 K1 O2 83.4(4) . 4_566 ? O6 K1 O2 96.6(4) 3_667 4_566 ? O4 K1 O2 95.8(2) 4_666 4_566 ? O4 K1 O2 84.2(3) 2_556 4_566 ? O6 K1 O2 96.6(4) . 2_656 ? O6 K1 O2 83.4(4) 3_667 2_656 ? O4 K1 O2 84.2(3) 4_666 2_656 ? O4 K1 O2 95.8(2) 2_556 2_656 ? O2 K1 O2 180.0 4_566 2_656 ? O6 K1 C1 77.2(5) . 2_656 ? O6 K1 C1 102.8(5) 3_667 2_656 ? O4 K1 C1 67.5(3) 4_666 2_656 ? O4 K1 C1 112.5(3) 2_556 2_656 ? O2 K1 C1 157.5(4) 4_566 2_656 ? O2 K1 C1 22.5(4) 2_656 2_656 ? O6 K1 C1 102.8(5) . 4_566 ? O6 K1 C1 77.2(5) 3_667 4_566 ? O4 K1 C1 112.5(3) 4_666 4_566 ? O4 K1 C1 67.5(3) 2_556 4_566 ? O2 K1 C1 22.5(4) 4_566 4_566 ? O2 K1 C1 157.5(4) 2_656 4_566 ? C1 K1 C1 180.0 2_656 4_566 ? O6 K1 C2 64.5(5) . 4_666 ? O6 K1 C2 115.5(5) 3_667 4_666 ? O4 K1 C2 22.2(3) 4_666 4_666 ? O4 K1 C2 157.8(3) 2_556 4_666 ? O2 K1 C2 74.4(2) 4_566 4_666 ? O2 K1 C2 105.6(2) 2_656 4_666 ? C1 K1 C2 87.0(2) 2_656 4_666 ? C1 K1 C2 93.0(2) 4_566 4_666 ? O6 K1 C2 115.5(5) . 2_556 ? O6 K1 C2 64.5(5) 3_667 2_556 ? O4 K1 C2 157.8(3) 4_666 2_556 ? O4 K1 C2 22.2(3) 2_556 2_556 ? O2 K1 C2 105.6(2) 4_566 2_556 ? O2 K1 C2 74.4(2) 2_656 2_556 ? C1 K1 C2 93.0(2) 2_656 2_556 ? C1 K1 C2 87.0(2) 4_566 2_556 ? C2 K1 C2 180.0 4_666 2_556 ? O6 K1 C3 162.0(3) . 3_667 ? O6 K1 C3 18.0(3) 3_667 3_667 ? O4 K1 C3 91.5(5) 4_666 3_667 ? O4 K1 C3 88.5(5) 2_556 3_667 ? O2 K1 C3 105.8(4) 4_566 3_667 ? O2 K1 C3 74.2(4) 2_656 3_667 ? C1 K1 C3 90.3(5) 2_656 3_667 ? C1 K1 C3 89.7(5) 4_566 3_667 ? C2 K1 C3 102.5(5) 4_666 3_667 ? C2 K1 C3 77.5(5) 2_556 3_667 ? O6 K1 C3 18.0(3) . . ? O6 K1 C3 162.0(3) 3_667 . ? O4 K1 C3 88.5(5) 4_666 . ? O4 K1 C3 91.5(5) 2_556 . ? O2 K1 C3 74.2(4) 4_566 . ? O2 K1 C3 105.8(4) 2_656 . ? C1 K1 C3 89.7(5) 2_656 . ? C1 K1 C3 90.3(5) 4_566 . ? C2 K1 C3 77.5(5) 4_666 . ? C2 K1 C3 102.5(5) 2_556 . ? C3 K1 C3 180.0 3_667 . ? O2 C1 O1 121.9(18) . . ? O2 C1 K1 54.2(5) . 2_646 ? O1 C1 K1 161.3(13) . 2_646 ? O2 C1 H1 119.0 . . ? O1 C1 H1 119.0 . . ? K1 C1 H1 68.1 2_646 . ? O4 C2 O3 123.1(15) . . ? O4 C2 K1 52.8(5) . 2_546 ? O3 C2 K1 162.4(16) . 2_546 ? O4 C2 H2 118.5 . . ? O3 C2 H2 118.5 . . ? K1 C2 H2 68.5 2_546 . ? O6 C3 O5 126.4(13) . . ? O6 C3 K1 40.4(11) . . ? O5 C3 K1 158.7(10) . . ? O6 C3 H3 116.8 . . ? O5 C3 H3 116.8 . . ? K1 C3 H3 79.1 . . ? C1 O1 Cr1 121.8(13) . . ? C1 O2 K1 103.3(8) . 2_646 ? C2 O3 Cr1 125.4(9) . . ? C2 O4 K1 105.0(7) . 2_546 ? C3 O5 Cr1 124.3(8) . . ? C3 O6 K1 121.6(12) . . ? C4 N1 H1A 109.5 . . ? C4 N1 H1B 109.5 . . ? H1A N1 H1B 109.5 . . ? C4 N1 H1C 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? C5 C4 N1 114.5(10) . . ? C5 C4 H4A 108.6 . . ? N1 C4 H4A 108.6 . . ? C5 C4 H4B 108.6 . . ? N1 C4 H4B 108.6 . . ? H4A C4 H4B 107.6 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? 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 Cr1 O5 1.953(14) . ? Cr1 O5 1.953(14) 3_666 ? Cr1 O3 1.960(8) . ? Cr1 O3 1.960(8) 3_666 ? Cr1 O1 1.984(10) 3_666 ? Cr1 O1 1.984(10) . ? K1 O6 2.61(2) . ? K1 O6 2.61(2) 3_667 ? K1 O4 2.612(7) 4_666 ? K1 O4 2.612(7) 2_556 ? K1 O2 2.617(8) 4_566 ? K1 O2 2.617(8) 2_656 ? K1 C1 3.141(10) 2_656 ? K1 C1 3.141(10) 4_566 ? K1 C2 3.168(11) 4_666 ? K1 C2 3.168(10) 2_556 ? K1 C3 3.43(3) 3_667 ? K1 C3 3.43(3) . ? C1 O2 1.24(2) . ? C1 O1 1.284(13) . ? C1 H1 0.9300 . ? C2 O4 1.239(17) . ? C2 O3 1.275(12) . ? C2 H2 0.9300 . ? C3 O6 1.24(3) . ? C3 O5 1.30(3) . ? C3 H3 0.9300 . ? N1 C4 1.492(13) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? C4 C5 1.390(18) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ?