#------------------------------------------------------------------------------ #$Date: 2020-03-06 02:55:56 +0200 (Fri, 06 Mar 2020) $ #$Revision: 249096 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557500.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_1557500 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 94.93(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.1410(17) _cell_length_b 8.0477(15) _cell_length_c 12.355(15) _cell_measurement_reflns_used 209 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.5890 _cell_measurement_theta_min 1.8030 _cell_volume 806.5(10) _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 '3.50 GPa' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 7 _diffrn_measured_fraction_theta_full 0.444 _diffrn_measured_fraction_theta_max 0.438 _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 0.0369 _diffrn_reflns_av_unetI/netI 0.0471 _diffrn_reflns_Laue_measured_fraction_full 0.444 _diffrn_reflns_Laue_measured_fraction_max 0.438 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1825 _diffrn_reflns_point_group_measured_fraction_full 0.444 _diffrn_reflns_point_group_measured_fraction_max 0.438 _diffrn_reflns_theta_full 14.282 _diffrn_reflns_theta_max 14.875 _diffrn_reflns_theta_min 1.807 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 0.238 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.54912 _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 1.867 _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 0.757 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.118 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.894 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 53 _refine_ls_number_reflns 723 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.894 _refine_ls_R_factor_all 0.1713 _refine_ls_R_factor_gt 0.1207 _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 0.3023 _refine_ls_wR_factor_ref 0.3404 _reflns_Friedel_coverage 0.000 _reflns_number_gt 419 _reflns_number_total 723 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp0c00372_si_002.cif _cod_data_source_block EtaKCrF_c4_p10 _cod_original_cell_volume 806.4(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557500 _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_p10_f3_152_resl0p8_RO in P2(1)/n EtaKCrF_c4_p10_f3_152_resl0p8_RO.res created by SHELXL-2016/6 at 18:06:35 on 08-Nov-2018 REM P2(1)/n (#14 in standard setting) CELL 0.41115 8.141049 8.047723 12.354611 90.0000 94.9317 90.0000 ZERR 2.00 0.001681 0.001476 0.015354 0.0000 0.0394 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 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 8.30873 CR1 6 0.500000 0.500000 0.500000 10.50000 0.05505 K1 5 0.500000 0.500000 1.000000 10.50000 0.06757 C1 1 0.801758 0.329629 0.470828 11.00000 0.06830 AFIX 43 H1 2 0.768967 0.264245 0.527185 11.00000 -1.20000 AFIX 0 C2 1 0.340448 0.184141 0.510662 11.00000 0.06526 AFIX 43 H2 2 0.269854 0.224262 0.453414 11.00000 -1.20000 AFIX 0 C3 1 0.580716 0.482448 0.730947 11.00000 0.06980 AFIX 43 H3 2 0.482249 0.423418 0.728370 11.00000 -1.20000 AFIX 0 O1 4 0.703471 0.441464 0.431846 11.00000 0.06779 O2 4 0.936456 0.303386 0.438457 11.00000 0.07963 O3 4 0.463900 0.271486 0.545465 11.00000 0.06687 O4 4 0.310975 0.046215 0.550894 11.00000 0.08370 O5 4 0.630201 0.531052 0.636475 11.00000 0.05976 O6 4 0.652163 0.507466 0.822897 11.00000 0.08804 N1 3 0.974237 0.551353 0.748904 11.00000 0.08513 AFIX 137 H1A 2 0.991067 0.594563 0.684472 11.00000 -1.50000 H1B 2 1.049309 0.590771 0.798994 11.00000 -1.50000 H1C 2 0.873918 0.578857 0.766260 11.00000 -1.50000 AFIX 0 C4 1 0.988269 0.367777 0.743876 11.00000 0.07601 AFIX 23 H4A 2 0.952327 0.321328 0.810338 11.00000 -1.20000 H4B 2 0.913738 0.327604 0.684108 11.00000 -1.20000 AFIX 0 C5 1 1.143488 0.309783 0.730612 11.00000 0.08675 AFIX 137 H5A 2 1.157441 0.299916 0.654508 11.00000 -1.50000 H5B 2 1.158023 0.202880 0.764566 11.00000 -1.50000 H5C 2 1.223760 0.385915 0.763467 11.00000 -1.50000 AFIX 0 HKLF 4 REM EtaKCrF_c4_p10_f3_152_resl0p8_RO in P2(1)/n REM R1 = 0.1207 for 419 Fo > 4sig(Fo) and 0.1713 for all 723 data REM 53 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.757, deepest hole -0.706, 1-sigma level 0.118 Q1 1 0.5199 0.4950 0.4159 11.00000 0.05 0.76 Q2 1 0.4852 0.4911 1.0802 11.00000 0.05 0.46 Q3 1 0.4318 0.3915 0.5581 11.00000 0.05 0.44 Q4 1 0.6452 0.5012 0.5219 11.00000 0.05 0.43 Q5 1 0.9953 0.4949 0.7332 11.00000 0.05 0.39 Q6 1 0.4416 0.5869 1.0298 11.00000 0.05 0.36 Q7 1 0.5613 0.4325 0.8385 11.00000 0.05 0.36 Q8 1 0.5000 0.0000 0.5000 10.50000 0.05 0.34 Q9 1 0.4346 0.3050 0.6401 11.00000 0.05 0.33 Q10 1 0.5440 0.4213 0.7638 11.00000 0.05 0.33 Q11 1 0.5224 0.5724 0.8356 11.00000 0.05 0.31 Q12 1 0.6366 0.5057 1.0227 11.00000 0.05 0.28 Q13 1 0.4958 0.2816 0.4756 11.00000 0.05 0.27 Q14 1 0.9400 0.4680 0.9153 11.00000 0.05 0.27 Q15 1 0.6632 0.3278 0.4772 11.00000 0.05 0.27 Q16 1 1.1001 0.1867 0.8733 11.00000 0.05 0.27 Q17 1 0.9138 0.5052 0.8638 11.00000 0.05 0.26 Q18 1 0.6147 0.6277 0.8957 11.00000 0.05 0.25 Q19 1 0.1233 0.1349 0.3984 11.00000 0.05 0.25 Q20 1 1.2328 0.5291 0.8142 11.00000 0.05 0.24 ; _shelx_res_checksum 20025 _shelx_hkl_file ; 0 5 3 3248.31 371.895 1 0 6 4 31580.5 1259.06 1 0 7 5 1377.38 334.617 1 0 -8 1 207.487 148.627 1 0 8 5 290.204 117.869 1 0 8 6 4936.52 572.636 1 -1 0 0-5.60153 42.7609 1 1 0 0-21.4938 65.9158 1 1 0 1 162361. 2948.06 1 -1 0 -1 163686. 2903.93 1 1 1 0 421132. 3566.61 1 -1 -1 0 429774. 3655.97 1 1 1 1 347.765 122.544 1 -1 1 -1 377.842 163.437 1 -1 -1 -1 329.426 138.689 1 1 -1 1 407.522 159.581 1 1 1 2 391710. 5012.68 1 1 2 0 107409. 1790.12 1 -1 -2 0 111351. 1912.37 1 -1 -2 -1 35568.7 1291.16 1 1 2 1 34588.9 1215.87 1 1 2 2 191986. 3580.04 1 -1 -2 -2 193954. 3544.87 1 -1 -3 0 685998. 4956.59 1 1 3 1 915.983 186.577 1 -1 -3 -1 732.476 220.211 1 1 3 2 45834.0 1662.16 1 -1 -3 -2 48640.5 1817.78 1 1 3 3 52994.5 2199.67 1 -1 -4 0 474.538 185.195 1 -1 -4 -1 3435.78 434.605 1 1 4 1 4401.46 390.839 1 1 4 2 18277.6 936.917 1 -1 -4 -2 15197.5 1113.96 1 1 4 3 21254.2 1310.02 1 -1 -5 0 63006.1 1679.67 1 -1 -5 -1 1408.19 315.973 1 1 5 2 28129.3 1066.29 1 1 5 3 11881.8 823.397 1 1 5 4 29558.6 1661.30 1 -1 -6 0 1730.48 285.177 1 -1 -6 -1 1584.55 317.540 1 1 6 3-8.69073 134.777 1 1 6 4 4595.85 557.868 1 1 6 5 2168.57 515.427 1 -1 -7 1 477.268 213.571 1 -1 -7 0 13108.8 755.438 1 -1 -7 -1-328.333 198.865 1 1 -7 1 79.8743 220.630 1 1 7 3 804.245 223.767 1 1 7 4 5803.58 536.129 1 1 7 5 1082.64 317.217 1 1 7 6 4295.48 705.235 1 -1 -8 1 3125.28 455.061 1 -1 -8 0-762.674 233.850 1 1 -8 1-135.497 152.160 1 1 8 4 422.431 188.651 1 1 8 5-486.207 225.909 1 1 8 6-791.468 423.279 1 1 8 7 319.834 367.988 1 -1 -9 1-118.171 155.359 1 1 9 5 855.253 260.847 1 1 9 6 860.446 258.077 1 2 0 -1-5.50793 77.0116 1 -2 0 1-34.7869 84.0923 1 -2 0 0 627663. 6408.99 1 2 0 0 629721. 6145.04 1 2 0 1-23.7900 129.944 1 -2 0 -1-55.3044 121.376 1 -2 0 -2 4110.77 643.254 1 2 0 2 3518.43 653.713 1 -2 -1 1 284814. 4092.55 1 2 -1 -1 286066. 3796.13 1 2 1 -1 279425. 3826.33 1 -2 1 1 282548. 3949.10 1 2 -1 0 104560. 2480.74 1 -2 1 0 107320. 2665.71 1 2 1 0 105418. 2491.59 1 -2 -1 0 103954. 2538.45 1 2 1 1 90930.2 2650.51 1 2 -1 1 93265.7 2764.51 1 -2 1 -1 93013.4 2825.48 1 -2 -1 -1 92118.6 2705.62 1 -2 1 -2 172558. 4226.18 1 2 1 2 174707. 4212.22 1 -2 -1 -2 180607. 4339.15 1 2 -1 2 171296. 4298.22 1 -2 -1 -3 482.158 340.232 1 2 1 3 612.517 380.241 1 -2 2 2 586.030 183.066 1 -2 2 1 4281.83 471.724 1 2 -2 -1 4344.90 433.434 1 -2 -2 1 3938.86 495.464 1 -2 2 0 113626. 2787.86 1 2 2 0 113886. 2696.71 1 2 -2 0 114456. 2650.01 1 -2 -2 0 116820. 2774.83 1 -2 2 -1 12719.3 1037.81 1 2 2 1 11717.9 921.151 1 -2 -2 -1 12197.9 970.429 1 2 -2 1 12079.5 1052.76 1 -2 -2 -2 40401.2 2096.46 1 2 -2 2 35152.4 2030.25 1 2 2 2 39210.9 1939.42 1 2 2 3 15013.0 1445.87 1 -2 -2 -3 16069.8 1503.94 1 -2 3 2 7771.06 611.986 1 -2 3 1 25336.1 1158.72 1 -2 -3 1 24836.2 1290.70 1 2 -3 -1 26861.7 1078.24 1 -2 3 0 4190.86 622.575 1 2 3 0 3272.18 498.729 1 -2 -3 0 3976.65 559.374 1 2 -3 0 4286.74 521.854 1 -2 -3 -1 25650.2 1447.39 1 2 -3 1 27718.0 1572.88 1 2 3 1 26366.2 1346.31 1 -2 3 -1 24638.7 1492.86 1 2 -3 2 6564.82 941.221 1 -2 -3 -2 7515.26 922.219 1 2 3 2 8013.85 853.549 1 2 3 3 922.999 382.322 1 -2 -3 -3 998.472 447.993 1 2 3 4 1113.09 536.880 1 -2 4 3 1445.65 263.947 1 -2 4 2 129328. 2456.65 1 -2 -4 1 9052.70 803.520 1 2 -4 -1 11224.0 651.218 1 -2 4 1 10002.6 735.618 1 2 -4 0 100267. 2341.43 1 2 4 0 99044.5 2384.03 1 -2 4 0 102662. 2666.69 1 2 -4 1 11766.0 1020.51 1 -2 -4 -1 9325.52 910.863 1 2 4 1 12766.1 928.115 1 2 4 2 119787. 3019.03 1 2 -4 2 118105. 3823.91 1 -2 -4 -2 116404. 3626.60 1 -2 -4 -3 43882.3 2547.68 1 2 4 3 52347.3 2288.93 1 2 4 4 81248.9 3339.72 1 2 4 5 535.776 535.059 1 -2 5 3 5995.58 529.730 1 -2 5 2 2110.77 313.462 1 -2 -5 1 83243.8 2516.02 1 -2 5 1 83169.2 2098.76 1 2 -5 -1 85945.3 1649.39 1 2 -5 0-445.205 189.990 1 -2 -5 0 335.012 215.055 1 2 5 1 38.6887 137.048 1 2 -5 1-92.4980 254.043 1 -2 -5 -1-76.7611 232.110 1 -2 -5 -2 463.294 333.880 1 2 5 2 1027.69 332.958 1 2 -5 2 666.913 344.322 1 2 5 3 4445.15 645.031 1 -2 -5 -3 5891.30 852.403 1 2 5 4 13624.5 1298.95 1 2 5 5-697.561 471.570 1 -2 6 4 28886.7 1255.94 1 -2 6 3 2131.01 269.436 1 -2 -6 1 13.4462 251.294 1 -2 -6 0 18238.9 1141.77 1 2 -6 0 18360.4 857.239 1 2 -6 1 60.2912 192.442 1 -2 -6 -1-81.3861 270.560 1 2 -6 2 10401.1 1211.84 1 2 6 2 12614.3 958.803 1 -2 -6 -2 11026.1 1059.17 1 2 6 3 11198.8 919.565 1 2 6 4 3566.35 592.576 1 2 6 5 1637.88 531.541 1 2 6 6 1368.97 597.513 1 -2 7 4 458.057 137.784 1 -2 -7 1 710.155 320.451 1 -2 -7 0 1160.69 367.621 1 2 -7 0 1547.29 235.626 1 -2 -7 -1 264.594 212.825 1 2 -7 1-136.178 200.312 1 2 -7 2 3405.34 687.110 1 -2 -7 -2 4048.24 688.525 1 2 7 3 499.176 251.925 1 2 7 4 119.169 189.004 1 2 7 5 832.656 397.106 1 2 7 6 2423.08 661.143 1 2 7 7-1022.85 611.597 1 -2 -8 1 238.057 268.913 1 -2 -8 0 11650.3 923.247 1 -2 -8 -1 120.903 228.979 1 2 -8 1-261.367 204.649 1 2 -8 2 9224.55 1020.49 1 -2 -8 -2 9747.26 1020.67 1 2 8 4 5682.84 633.952 1 2 8 5 88.7214 209.411 1 2 8 6 2340.54 514.035 1 2 8 7 123.758 310.611 1 2 8 8 319.280 424.934 1 -2 -9 2-2457.35 740.316 1 -2 -9 1 700.094 320.911 1 -2 -9 0-53.7962 189.769 1 2 -9 1 348.009 174.313 1 -2 -9 -1-508.010 299.683 1 2 -9 2 159.971 231.169 1 2 9 5 847.612 291.509 1 3 0 -2-121.924 96.3836 1 -3 0 2-4.38907 125.783 1 3 0 -1 26175.5 1484.22 1 -3 0 1 23236.9 1457.37 1 3 0 0-67.2817 196.068 1 -3 0 0-67.7788 132.650 1 3 0 1 158641. 4175.66 1 -3 0 -1 160266. 4300.37 1 -3 0 -2 42.3671 200.946 1 3 0 2 75.7655 225.613 1 -3 0 -3 7592.07 1120.58 1 3 0 3 6937.53 1155.18 1 3 0 4-160.326 259.656 1 3 -1 -2 533697. 5985.75 1 -3 1 2 532939. 6774.39 1 3 1 -1 45184.1 1961.32 1 -3 1 1 41753.0 1962.60 1 3 -1 -1 44040.8 1894.68 1 -3 -1 1 41372.1 1918.43 1 3 -1 0 23175.9 1433.65 1 -3 -1 0 23126.4 1504.30 1 3 1 0 24011.4 1460.18 1 -3 1 0 23753.9 1544.08 1 -3 -1 -1 6848.47 860.889 1 3 1 1 7371.76 869.110 1 3 -1 1 8217.22 926.884 1 -3 1 -1 7894.61 974.860 1 3 1 2 445839. 7542.93 1 -3 -1 -2 445713. 8006.58 1 -3 1 -2 442288. 8034.79 1 3 -1 2 446755. 7939.69 1 3 1 3-60.3604 309.909 1 -3 -1 -3 46.7852 293.106 1 3 -1 3-42.0538 245.786 1 -3 1 -3 244.319 343.831 1 3 1 4 205647. 6273.14 1 -3 -1 -4 204677. 5994.15 1 3 -2 -2 39537.1 1606.01 1 -3 2 2 42880.3 1940.21 1 -3 2 1 25480.5 1534.07 1 3 -2 -1 25356.1 1404.34 1 3 2 -1 26578.9 1480.10 1 -3 -2 1 26768.1 1595.89 1 -3 -2 0 12358.5 1133.62 1 3 -2 0 12133.7 1046.17 1 -3 2 0 12112.9 1085.87 1 3 2 0 12542.4 1105.09 1 -3 2 -1 235376. 5382.70 1 3 -2 1 234071. 5089.01 1 3 2 1 236118. 4909.33 1 -3 -2 -1 234278. 5128.28 1 -3 -2 -2 8236.29 825.854 1 3 2 2 13420.3 1321.87 1 3 -2 2 11171.5 1259.90 1 -3 2 -2 12208.4 1347.27 1 -3 -2 -3 19170.3 1795.44 1 3 2 3 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1989.91 903.302 1 -7 4 -2 2137.01 974.012 1 7 4 2 3039.48 983.953 1 7 -4 2 3178.15 972.334 1 -7 -4 -2 4015.43 1229.26 1 7 4 3 1459.87 730.971 1 7 -4 3 1635.08 660.574 1 -7 4 -3 702.203 708.449 1 -7 -4 -3 1478.04 881.722 1 7 -4 4 97.4213 552.839 1 -7 4 -4-283.225 654.734 1 -7 -4 -4-18.5907 666.338 1 7 4 4 724.475 654.595 1 7 -4 5-661.279 774.164 1 -7 -4 -5-301.926 683.115 1 7 4 5 289.302 642.814 1 7 4 6 145.228 683.097 1 -7 -4 -6-622.862 627.254 1 7 -4 6 1134.23 962.758 1 7 4 7 550.395 937.696 1 -7 -4 -7 734.458 728.465 1 7 4 8 1134.37 958.307 1 -7 5 5 895.925 543.619 1 -7 5 4 2731.82 943.099 1 7 -5 -3 705.367 451.795 1 -7 5 3 86.3181 479.402 1 -7 -5 3 1628.28 837.321 1 -7 -5 2 7406.80 1458.04 1 -7 5 2 8114.52 1371.66 1 7 -5 -2 10119.8 1230.77 1 7 -5 -1 1487.12 594.413 1 7 5 -1 1271.85 526.532 1 -7 -5 1 253.735 482.744 1 -7 5 1 1167.63 665.422 1 7 5 0 14749.9 1665.49 1 7 -5 0 16243.2 1686.81 1 -7 -5 0 14235.4 1990.60 1 -7 5 0 15014.7 1953.31 1 -7 -5 -1 409.161 577.954 1 7 -5 1 669.520 547.403 1 7 5 1-293.910 449.067 1 -7 5 -1-104.427 587.095 1 -7 5 -2 15853.0 2168.46 1 7 -5 2 15795.9 1943.73 1 -7 -5 -2 15866.7 2176.56 1 7 5 2 15691.1 1894.52 1 -7 5 -3 2116.15 900.200 1 7 -5 3 1262.97 820.793 1 7 5 3 966.648 726.953 1 -7 -5 -3 1872.20 995.739 1 7 5 4 173.622 464.408 1 7 -5 4 2645.35 1064.40 1 -7 5 -4 2084.08 904.511 1 -7 -5 -4 1870.83 929.654 1 7 -5 5 108.169 657.302 1 -7 -5 -5-762.908 903.424 1 7 5 5 495.319 697.657 1 -7 -5 -6 5756.84 1573.47 1 7 5 6 7132.37 1769.72 1 7 5 7 443.868 858.509 1 -7 -5 -7-25.3214 607.944 1 -7 6 6 896.192 898.078 1 -7 6 5-357.882 499.117 1 -7 6 4-47.9693 704.857 1 -7 6 3 1726.46 803.259 1 7 -6 -2 2992.20 697.928 1 -7 6 2 3431.95 938.079 1 -7 -6 2 754.940 623.333 1 7 6 -1 2712.55 737.546 1 7 -6 -1 2018.14 624.064 1 -7 -6 1 2836.55 1040.62 1 -7 6 1 2232.14 712.494 1 7 6 0 880.882 460.959 1 -7 -6 0 58.8320 519.065 1 -7 6 0-72.8601 456.702 1 7 -6 0-187.426 339.017 1 -7 -6 -1 1686.28 785.772 1 7 -6 1 3343.85 921.200 1 -7 6 -1 2385.84 967.764 1 7 6 1 2542.57 843.915 1 7 6 2-277.202 469.230 1 -7 6 -2 605.782 678.550 1 7 -6 2 385.241 525.832 1 -7 -6 -2-1471.21 916.738 1 -7 6 -3 781.195 547.664 1 7 -6 3 725.452 691.577 1 -7 -6 -3 1869.72 908.376 1 7 6 3 440.965 394.888 1 7 -6 4 598.779 764.198 1 7 6 4 1112.40 684.850 1 -7 -6 -4 425.709 741.531 1 7 6 5-266.559 588.293 1 7 -6 5 120.296 692.449 1 -7 -6 -5 1539.85 1039.58 1 -7 7 4 1647.25 744.003 1 -7 7 3-310.024 570.835 1 -7 7 2 3929.50 1007.41 1 -7 -7 2 3449.85 1190.88 1 7 -7 -2 4738.43 799.078 1 -7 -7 1 953.383 770.699 1 -7 7 1 537.793 525.384 1 7 -7 -1 736.988 434.358 1 -7 -7 0 2492.72 1056.25 1 -7 7 0 4146.23 1136.40 1 7 7 0 3938.65 854.261 1 7 -7 0 4006.69 889.031 1 -7 -7 -1 536.427 725.102 1 7 -7 1 533.422 402.805 1 -7 7 -1 109.316 424.551 1 7 7 1 227.360 485.143 1 -7 7 -2 2547.63 954.521 1 7 7 2 2794.73 845.900 1 -7 -7 -2 2649.25 1038.37 1 7 -7 2 2439.00 834.360 1 -8 0 4 2927.96 1077.80 1 -8 0 3 283.568 553.725 1 8 0 -3-7.91825 406.789 1 8 0 -2 110.647 435.094 1 -8 0 2 948.617 726.912 1 -8 0 1 855.712 710.215 1 8 0 -1-794.280 645.220 1 -8 0 0 6195.21 1409.85 1 8 0 0 6765.42 1353.26 1 -8 0 -1-769.896 755.832 1 8 0 1-213.243 429.768 1 8 0 2 1886.54 829.723 1 -8 0 -2 878.839 641.617 1 -8 0 -3 587.276 937.202 1 8 0 3 274.010 711.481 1 8 0 4 5127.90 1406.10 1 -8 0 -4 4949.62 1638.31 1 8 0 5-247.879 797.530 1 -8 0 -5-46.3380 784.334 1 8 0 6 15586.5 2693.69 1 -8 0 -6 13954.8 2549.90 1 8 0 7-396.360 670.928 1 -8 0 -7 1537.80 1350.28 1 -8 1 4 927.806 626.918 1 -8 -1 3 1288.72 714.424 1 8 -1 -3 1258.89 629.666 1 8 1 -3 2353.96 829.766 1 -8 1 3 772.833 664.991 1 8 -1 -2 1081.25 570.345 1 8 1 -2 828.261 514.371 1 -8 1 2 2332.10 995.569 1 -8 -1 2 1044.36 751.165 1 -8 1 1-93.8580 543.446 1 8 -1 -1 95.9036 460.271 1 -8 -1 1 269.128 483.234 1 8 1 -1 505.379 549.926 1 8 1 0 487.891 516.301 1 -8 1 0 451.304 524.458 1 -8 -1 0 472.581 591.007 1 8 -1 0 1963.15 911.461 1 -8 -1 -1 12.5210 553.278 1 8 -1 1 825.041 580.900 1 8 1 1 1084.73 674.768 1 -8 1 -1 1686.81 894.294 1 8 -1 2 279.032 567.682 1 8 1 2 971.345 651.527 1 -8 1 -2-284.230 810.667 1 -8 -1 -2 400.879 640.264 1 -8 -1 -3 1404.94 1029.80 1 8 -1 3 545.351 553.344 1 8 1 3 2706.13 1106.50 1 8 -1 4 87.5942 704.003 1 -8 1 -4 321.324 808.601 1 -8 -1 -4-7.62005 690.055 1 8 1 4 354.400 716.044 1 8 1 5 2365.55 1185.96 1 -8 1 -5 284.500 951.149 1 -8 -1 -5 890.344 806.816 1 8 -1 6 767.928 1001.42 1 8 1 6-1821.52 1128.79 1 -8 1 -6 1808.02 1347.33 1 -8 -1 -6-1145.18 816.770 1 8 -1 7-798.985 710.095 1 8 1 7-562.135 1063.91 1 -8 1 -7-549.784 801.448 1 -8 -1 -7-554.177 900.004 1 -8 2 4 11024.1 1894.65 1 8 -2 -3 359.081 420.294 1 -8 -2 3 137.697 562.360 1 -8 2 3-21.7979 508.195 1 8 2 -3 638.807 428.552 1 8 -2 -2 15204.6 1895.19 1 -8 2 2 8959.12 1759.88 1 -8 -2 2 9049.42 1666.68 1 8 2 -2 11850.5 1723.19 1 -8 2 1 1240.88 759.909 1 8 -2 -1 810.935 706.517 1 -8 -2 1 2.82972 604.917 1 8 2 -1 220.078 447.718 1 -8 2 0 15704.3 2264.68 1 8 2 0 17090.6 2182.05 1 -8 -2 0 15392.5 2283.66 1 8 -2 0 16004.7 1999.51 1 -8 -2 -1 144.952 682.287 1 8 -2 1-62.9211 493.918 1 8 2 1 643.131 667.251 1 -8 2 -1-500.835 622.172 1 8 -2 2 12808.6 1916.45 1 8 2 2 13717.0 2052.26 1 -8 2 -2 12256.1 2082.36 1 -8 -2 -2 12149.2 2090.65 1 8 2 3-514.638 658.466 1 -8 2 -3 1373.19 1072.71 1 8 -2 3 873.629 775.477 1 -8 -2 -3 542.424 745.172 1 8 -2 4-515.236 702.890 1 -8 2 -4 692.923 982.728 1 -8 -2 -4 1091.10 818.302 1 8 2 4-173.208 701.311 1 8 -2 5 2494.60 1169.94 1 -8 2 -5 2539.51 1300.60 1 8 2 5 3603.74 1370.48 1 -8 -2 -5 3094.63 1304.07 1 8 -2 6 5805.66 1814.55 1 8 2 6 6466.61 1854.08 1 -8 2 -6 7599.22 1844.90 1 -8 -2 -6 4387.78 1515.11 1 8 -2 7-447.319 909.522 1 8 2 7 748.431 961.544 1 -8 -2 -7 2166.13 1228.61 1 -8 3 5 339.164 599.682 1 -8 3 4-447.974 603.815 1 8 -3 -3 3216.51 872.510 1 -8 -3 3 1561.87 778.269 1 -8 3 3 1444.46 863.231 1 8 -3 -2 1024.49 644.097 1 -8 3 2-75.5610 659.259 1 8 3 -2 182.956 408.362 1 -8 -3 2 622.273 546.886 1 -8 3 1 2777.05 971.607 1 8 3 -1 3503.99 1009.35 1 8 -3 -1 4831.95 1143.53 1 -8 -3 1 3023.44 1085.21 1 -8 -3 0-51.7693 600.324 1 8 3 0-409.757 466.461 1 8 -3 0-411.046 509.811 1 -8 3 0-616.031 696.543 1 8 3 1 4115.70 1133.13 1 -8 -3 -1 3652.61 1196.52 1 8 -3 1 5623.24 1276.44 1 -8 3 -1 4366.42 1308.92 1 8 3 2-849.404 634.893 1 -8 3 -2-1222.65 1021.36 1 -8 -3 -2-268.495 776.432 1 8 -3 2 1030.16 708.546 1 8 3 3 1233.58 930.202 1 -8 3 -3 916.991 647.440 1 8 -3 3-75.9995 555.422 1 -8 -3 -3-841.492 851.522 1 8 -3 4 645.843 809.528 1 -8 3 -4 258.955 764.285 1 -8 -3 -4 429.325 877.556 1 8 3 4-719.349 789.688 1 8 -3 5 772.319 884.674 1 -8 3 -5-785.279 896.393 1 -8 -3 -5-18.7609 707.973 1 8 3 5 2062.58 1102.05 1 8 -3 6 467.019 898.374 1 -8 3 -6-148.488 764.913 1 8 3 6 1215.14 1117.71 1 -8 -3 -6-1419.01 1185.53 1 8 3 7 48.9037 793.028 1 -8 -3 -7-363.183 801.798 1 -8 4 5 8.85122 532.744 1 -8 4 4 2351.52 919.486 1 -8 -4 3 207.214 506.503 1 8 -4 -3 790.850 572.093 1 -8 4 3-14.2838 634.347 1 8 -4 -2 4624.38 1009.15 1 -8 4 2 3852.52 1255.51 1 8 4 -2 6810.35 1345.66 1 -8 -4 2 3752.37 1157.81 1 -8 4 1 1008.35 854.491 1 8 -4 -1-295.968 520.420 1 -8 -4 1-934.985 817.337 1 8 4 -1 52.5561 366.612 1 -8 -4 0 7035.57 1670.11 1 8 -4 0 8786.98 1397.60 1 8 4 0 10209.4 1555.59 1 -8 4 0 8950.74 1713.79 1 -8 -4 -1 911.854 786.943 1 8 4 1 2333.48 880.048 1 8 -4 1 1616.44 718.989 1 -8 4 -1 1236.56 881.146 1 8 -4 2 13854.3 1946.98 1 -8 4 -2 10732.5 1988.79 1 8 4 2 11772.9 1806.76 1 -8 -4 -2 9352.03 1886.42 1 8 4 3 525.876 616.751 1 -8 4 -3 615.366 996.667 1 8 -4 3 1162.11 862.174 1 -8 -4 -3-510.795 675.705 1 8 4 4 1625.37 839.226 1 8 -4 4 2864.85 1132.19 1 -8 4 -4 2974.66 1149.33 1 -8 -4 -4 3149.12 1301.71 1 8 -4 5 1474.64 721.883 1 -8 4 -5-1113.08 1210.24 1 -8 -4 -5 1721.22 1163.80 1 8 4 5 1106.42 1074.53 1 8 -4 6 6904.83 1890.79 1 -8 -4 -6 5920.20 1936.21 1 8 4 6 6077.30 1942.22 1 -8 5 5 750.004 757.067 1 -8 5 4-1300.07 916.671 1 -8 -5 3 562.496 727.038 1 -8 5 3 130.888 670.839 1 8 -5 -3-544.553 514.893 1 -8 5 2-269.240 548.300 1 8 -5 -2 205.993 414.905 1 -8 -5 2 669.643 833.726 1 8 5 -1 392.354 447.940 1 8 -5 -1 827.480 571.788 1 -8 -5 1 334.599 673.665 1 -8 5 1 82.3202 633.753 1 -8 -5 0 135.224 564.229 1 8 5 0-636.864 560.277 1 -8 5 0-496.228 735.568 1 8 -5 0-860.138 626.935 1 -8 -5 -1-133.773 609.629 1 8 -5 1 613.663 503.270 1 8 5 1 501.590 604.870 1 8 -5 2 2187.25 951.653 1 8 5 2 2095.21 900.177 1 -8 5 -2 2036.02 1030.50 1 -8 -5 -2 2427.20 996.480 1 -8 5 -3-243.266 614.457 1 8 5 3 639.163 689.803 1 8 -5 3 1221.02 832.443 1 -8 -5 -3-94.2108 795.468 1 8 5 4-284.216 593.430 1 -8 5 -4 865.641 907.122 1 8 -5 4 160.699 809.695 1 -8 -5 -4-31.7518 683.597 1 -8 -6 3 1000.10 884.140 1 -8 6 3 459.810 600.113 1 8 -6 -3 689.860 488.102 1 8 -6 -2 2599.75 649.349 1 -8 -6 2 2061.15 1034.77 1 -8 6 2 2904.67 1063.05 1 -8 -6 1-169.665 628.148 1 8 -6 -1 416.904 521.205 1 8 6 -1-665.268 585.824 1 -8 6 1-1155.92 757.865 1 -8 -6 0 3814.07 1382.19 1 -8 6 0 4642.37 1227.54 1 8 6 0 5407.15 1097.54 1 8 -6 0 3506.44 814.538 1 -8 -6 -1-488.632 694.219 1 8 -6 1 281.475 418.737 1 -8 6 -1 837.767 624.565 1 8 6 1 669.762 511.503 1 -9 0 4 779.503 764.494 1 9 0 -3 379.489 497.924 1 -9 0 3 226.742 614.499 1 9 0 -2-673.783 638.028 1 -9 0 2 1005.81 754.286 1 -9 0 1 1986.22 1030.11 1 9 0 -1 2385.58 1011.69 1 -9 0 0-1739.27 912.008 1 9 0 0-146.948 479.857 1 9 0 1-748.212 705.808 1 -9 0 -1-421.283 893.873 1 9 0 2 755.806 823.254 1 -9 0 -2-723.151 720.502 1 9 0 3 491.525 681.077 1 -9 0 -3 1456.86 1228.62 1 -9 0 -4 561.428 1080.71 1 9 0 4 571.358 816.955 1 -9 0 -5-683.783 776.261 1 9 0 5-629.587 926.853 1 9 0 6 190.868 782.723 1 -9 0 -6 651.082 838.618 1 -9 1 4 3275.75 1178.77 1 -9 -1 4 1865.56 1056.28 1 9 1 -3 777.908 721.610 1 9 -1 -3 143.480 385.384 1 -9 1 3-29.0168 587.015 1 -9 -1 3-284.082 498.554 1 9 -1 -2 11939.7 1913.56 1 -9 1 2 11110.1 2230.03 1 9 1 -2 12356.3 1911.54 1 -9 -1 2 8206.23 1999.23 1 -9 1 1 149.637 593.432 1 -9 -1 1 780.090 897.074 1 9 -1 -1 156.946 521.622 1 9 1 -1 954.675 818.653 1 -9 1 0 6398.69 1607.81 1 9 -1 0 9271.03 1668.73 1 -9 -1 0 7312.12 1799.56 1 9 1 0 10462.0 1839.88 1 -9 -1 -1 2959.40 1246.18 1 9 -1 1 4090.28 1229.61 1 9 1 1 3781.09 1237.89 1 -9 1 -1 2400.99 1183.33 1 9 -1 2 14173.6 2202.21 1 9 1 2 12309.6 2013.67 1 -9 1 -2 12188.5 2333.80 1 -9 -1 -2 11310.4 2222.32 1 9 1 3 141.158 578.596 1 -9 1 -3 819.055 757.471 1 -9 -1 -3 442.039 687.147 1 9 -1 3 1124.08 705.856 1 -9 1 -4 994.665 865.052 1 -9 -1 -4 2096.87 1243.49 1 9 -1 4 1287.18 931.232 1 9 1 4 1422.87 1017.63 1 9 -1 5 723.315 805.312 1 -9 1 -5 906.852 774.862 1 -9 -1 -5 1800.96 1217.60 1 9 1 5 451.841 671.812 1 -9 2 4-1463.52 839.890 1 9 -2 -3-311.503 399.334 1 9 2 -3-278.864 542.580 1 -9 2 3 301.274 753.954 1 -9 -2 3 612.177 685.972 1 9 -2 -2 720.586 643.580 1 -9 2 2 58.6945 743.345 1 -9 -2 2 65.6733 651.805 1 9 2 -2-783.436 720.026 1 -9 2 1 3213.05 1313.79 1 -9 -2 1 2113.45 1072.13 1 9 -2 -1 3082.44 1084.96 1 9 2 -1 2863.50 999.106 1 -9 2 0 1009.00 645.208 1 9 -2 0 1039.51 747.367 1 -9 -2 0 1513.40 1071.97 1 9 2 0 705.770 606.425 1 9 2 1 277.206 615.800 1 -9 -2 -1-689.328 691.054 1 9 -2 1-724.644 756.877 1 9 -2 2 802.083 563.713 1 9 2 2 252.582 595.969 1 -9 2 -2 788.940 1046.61 1 -9 -2 -2-1115.70 1019.82 1 9 2 3 262.856 676.462 1 -9 2 -3 1891.48 1107.29 1 -9 -2 -3 718.158 854.557 1 9 -2 3-459.097 754.187 1 9 2 4 1260.18 973.913 1 -9 2 -4-377.045 893.630 1 -9 -2 -4-867.325 922.929 1 9 -2 4-52.9484 681.217 1 9 -2 5 93.4824 781.073 1 -9 2 -5 790.224 1187.89 1 -9 -2 -5-1315.08 1253.37 1 9 2 5-197.558 683.040 1 -9 3 5 744.009 930.534 1 -9 3 4 2086.69 1079.95 1 9 -3 -3-64.4188 493.875 1 -9 3 3 346.696 823.089 1 -9 -3 3-371.873 682.741 1 9 -3 -2 4241.58 1177.35 1 -9 3 2 4485.58 1516.26 1 9 3 -2 4506.40 1106.13 1 -9 -3 2 2353.82 1088.48 1 -9 3 1 1497.13 1040.65 1 9 3 -1-1026.42 878.317 1 -9 -3 1 862.649 733.716 1 9 -3 -1-429.195 818.531 1 -9 -3 0 4387.00 1474.85 1 9 3 0 5096.98 1227.69 1 -9 3 0 3986.80 1394.59 1 9 -3 0 4180.68 1101.77 1 -9 -3 -1 1519.06 1069.30 1 9 3 1-161.980 692.725 1 9 -3 1 411.487 567.125 1 -9 3 -1 1148.75 974.707 1 9 -3 2 5060.60 1409.46 1 -9 3 -2 2626.88 1238.25 1 9 3 2 3460.75 1210.95 1 -9 -3 -2 3221.94 1409.62 1 9 3 3 222.581 631.387 1 -9 3 -3 568.450 800.285 1 -9 -3 -3 361.204 788.575 1 9 3 4 4062.71 1494.51 1 -9 3 -4 3830.81 1448.42 1 9 -3 4 2486.27 1254.08 1 -9 -3 -4 4221.60 1545.88 1 -9 4 4 2162.24 1137.41 1 9 -4 -3 37.2936 421.544 1 -9 4 3 353.913 908.924 1 -9 -4 3 603.154 758.509 1 -9 4 2-833.054 825.716 1 9 -4 -2-360.295 381.268 1 9 4 -2-359.163 424.725 1 -9 -4 1-737.909 900.472 1 9 -4 -1 1109.55 780.562 1 9 4 -1 557.628 619.577 1 -9 4 1-95.5667 715.054 1 9 -4 0 1731.37 935.008 1 -9 -4 0 148.215 654.543 1 -9 4 0 878.053 884.405 1 9 4 0 2033.58 882.849 1 -9 -4 -1 780.641 939.172 1 9 4 1 1080.48 838.216 1 9 -4 1 401.335 653.393 1 -9 4 -1-105.443 665.734 1 9 -4 2-302.493 655.807 1 -9 4 -2 253.480 766.516 1 -9 -4 -2-263.216 690.498 1 9 4 2-395.150 524.635 1 -10 0 4 669.864 754.315 1 -10 0 3 423.060 953.492 1 10 0 -3-319.778 598.053 1 -10 0 2 3163.74 1449.61 1 10 0 -2 2810.55 1093.31 1 -10 0 1-640.601 805.841 1 10 0 -1-157.802 587.344 1 -10 0 0 3294.16 1485.13 1 10 0 0 2803.88 1166.71 1 10 0 1 924.493 780.798 1 -10 0 -1 288.510 846.752 1 10 1 -3 787.768 593.333 1 10 -1 -3 1311.12 790.708 1 -10 1 3 810.611 795.948 1 -10 -1 3 1316.33 1045.73 1 -10 1 2 757.025 964.607 1 10 -1 -2 253.168 459.736 1 -10 -1 2-1464.76 965.743 1 10 1 -2 122.393 598.026 1 -10 1 1-1962.94 1173.08 1 -10 -1 1-334.910 733.129 1 10 -1 -1-541.962 614.959 1 10 1 -1-867.828 904.599 1 -10 1 0 1346.16 1201.87 1 -10 -1 0 480.339 789.373 1 10 -1 0-462.885 659.236 1 10 1 0 571.129 731.169 1 10 1 1 1834.61 1053.14 1 10 -1 1 894.227 716.819 1 -10 1 -1 1945.16 1193.55 1 -10 -1 -1 1452.62 1199.23 1 0 0 0 0.00 0.00 0 TITL EtaKCrF_c4_p10_f3_152_resl0p8_RO in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.41115 8.141049 8.047723 12.354611 90.0000 94.9317 90.0000 ZERR 2.00 0.001681 0.001476 0.015354 0.0000 0.0394 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 60376 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 0.0550(11) Uiso 1 2 d S . P . . K1 K 0.500000 0.500000 1.000000 0.0676(14) Uiso 1 2 d S . P . . C1 C 0.8018(15) 0.3296(15) 0.471(2) 0.068(4) Uiso 1 1 d . . . . . H1 H 0.768967 0.264245 0.527185 0.082 Uiso 1 1 calc R U . . . C2 C 0.3404(15) 0.1841(15) 0.511(2) 0.065(3) Uiso 1 1 d . . . . . H2 H 0.269854 0.224262 0.453414 0.078 Uiso 1 1 calc R U . . . C3 C 0.5807(19) 0.4824(16) 0.731(3) 0.070(4) Uiso 1 1 d . . . . . H3 H 0.482249 0.423418 0.728370 0.084 Uiso 1 1 calc R U . . . O1 O 0.7035(9) 0.4415(11) 0.4318(14) 0.068(3) Uiso 1 1 d . . . . . O2 O 0.9365(10) 0.3034(11) 0.4385(15) 0.080(3) Uiso 1 1 d . . . . . O3 O 0.4639(9) 0.2715(10) 0.5455(14) 0.067(2) Uiso 1 1 d . . . . . O4 O 0.3110(11) 0.0462(14) 0.5509(18) 0.084(3) Uiso 1 1 d . . . . . O5 O 0.6302(10) 0.5311(10) 0.6365(16) 0.060(2) Uiso 1 1 d . . . . . O6 O 0.6522(14) 0.5075(12) 0.823(2) 0.088(3) Uiso 1 1 d . . . . . N1 N 0.9742(17) 0.5514(17) 0.749(2) 0.085(4) Uiso 1 1 d . . . . . H1A H 0.991067 0.594563 0.684472 0.128 Uiso 1 1 calc R U . . . H1B H 1.049309 0.590771 0.798994 0.128 Uiso 1 1 calc R U . . . H1C H 0.873918 0.578857 0.766260 0.128 Uiso 1 1 calc R U . . . C4 C 0.9883(15) 0.3678(17) 0.744(2) 0.076(4) Uiso 1 1 d . . . . . H4A H 0.952327 0.321328 0.810338 0.091 Uiso 1 1 calc R U . . . H4B H 0.913738 0.327604 0.684108 0.091 Uiso 1 1 calc R U . . . C5 C 1.1435(15) 0.310(2) 0.731(3) 0.087(5) Uiso 1 1 d . . . . . H5A H 1.157441 0.299916 0.654508 0.130 Uiso 1 1 calc R U . . . H5B H 1.158023 0.202880 0.764566 0.130 Uiso 1 1 calc R U . . . H5C H 1.223760 0.385915 0.763467 0.130 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 87.5(5) . . ? O5 Cr1 O3 92.5(5) 3_666 . ? O5 Cr1 O3 92.5(5) . 3_666 ? O5 Cr1 O3 87.5(5) 3_666 3_666 ? O3 Cr1 O3 180.0 . 3_666 ? O5 Cr1 O1 90.8(6) . 3_666 ? O5 Cr1 O1 89.2(6) 3_666 3_666 ? O3 Cr1 O1 87.1(5) . 3_666 ? O3 Cr1 O1 92.9(5) 3_666 3_666 ? O5 Cr1 O1 89.2(6) . . ? O5 Cr1 O1 90.8(6) 3_666 . ? O3 Cr1 O1 92.9(5) . . ? O3 Cr1 O1 87.1(5) 3_666 . ? O1 Cr1 O1 180.0 3_666 . ? O4 K1 O4 180.0 4_666 2_556 ? O4 K1 O2 95.9(3) 4_666 4_566 ? O4 K1 O2 84.1(3) 2_556 4_566 ? O4 K1 O2 84.1(3) 4_666 2_656 ? O4 K1 O2 95.9(3) 2_556 2_656 ? O2 K1 O2 180.0 4_566 2_656 ? O4 K1 O6 108.6(6) 4_666 3_667 ? O4 K1 O6 71.4(6) 2_556 3_667 ? O2 K1 O6 97.3(5) 4_566 3_667 ? O2 K1 O6 82.7(5) 2_656 3_667 ? O4 K1 O6 71.4(6) 4_666 . ? O4 K1 O6 108.6(6) 2_556 . ? O2 K1 O6 82.7(5) 4_566 . ? O2 K1 O6 97.3(5) 2_656 . ? O6 K1 O6 180.0 3_667 . ? O4 K1 C1 66.8(3) 4_666 2_656 ? O4 K1 C1 113.2(3) 2_556 2_656 ? O2 K1 C1 157.6(5) 4_566 2_656 ? O2 K1 C1 22.4(5) 2_656 2_656 ? O6 K1 C1 101.6(6) 3_667 2_656 ? O6 K1 C1 78.4(6) . 2_656 ? O4 K1 C1 113.2(3) 4_666 4_566 ? O4 K1 C1 66.8(3) 2_556 4_566 ? O2 K1 C1 22.4(5) 4_566 4_566 ? O2 K1 C1 157.6(5) 2_656 4_566 ? O6 K1 C1 78.4(6) 3_667 4_566 ? O6 K1 C1 101.6(6) . 4_566 ? C1 K1 C1 180.0(11) 2_656 4_566 ? O4 K1 C2 157.3(4) 4_666 2_556 ? O4 K1 C2 22.7(4) 2_556 2_556 ? O2 K1 C2 106.2(3) 4_566 2_556 ? O2 K1 C2 73.8(3) 2_656 2_556 ? O6 K1 C2 64.1(6) 3_667 2_556 ? O6 K1 C2 115.9(6) . 2_556 ? C1 K1 C2 92.9(3) 2_656 2_556 ? C1 K1 C2 87.1(3) 4_566 2_556 ? O4 K1 C2 22.7(4) 4_666 4_666 ? O4 K1 C2 157.3(4) 2_556 4_666 ? O2 K1 C2 73.8(3) 4_566 4_666 ? O2 K1 C2 106.2(3) 2_656 4_666 ? O6 K1 C2 115.9(6) 3_667 4_666 ? O6 K1 C2 64.1(6) . 4_666 ? C1 K1 C2 87.1(3) 2_656 4_666 ? C1 K1 C2 92.9(3) 4_566 4_666 ? C2 K1 C2 180.0 2_556 4_666 ? O4 K1 C3 92.0(6) 4_666 3_667 ? O4 K1 C3 88.0(6) 2_556 3_667 ? O2 K1 C3 105.7(5) 4_566 3_667 ? O2 K1 C3 74.3(5) 2_656 3_667 ? O6 K1 C3 17.7(3) 3_667 3_667 ? O6 K1 C3 162.3(3) . 3_667 ? C1 K1 C3 89.6(6) 2_656 3_667 ? C1 K1 C3 90.4(6) 4_566 3_667 ? C2 K1 C3 77.3(6) 2_556 3_667 ? C2 K1 C3 102.7(6) 4_666 3_667 ? O4 K1 C3 88.0(6) 4_666 . ? O4 K1 C3 92.0(6) 2_556 . ? O2 K1 C3 74.3(5) 4_566 . ? O2 K1 C3 105.7(5) 2_656 . ? O6 K1 C3 162.3(3) 3_667 . ? O6 K1 C3 17.7(3) . . ? C1 K1 C3 90.4(6) 2_656 . ? C1 K1 C3 89.6(6) 4_566 . ? C2 K1 C3 102.7(6) 2_556 . ? C2 K1 C3 77.3(6) 4_666 . ? C3 K1 C3 180.0(5) 3_667 . ? O2 C1 O1 124(2) . . ? O2 C1 K1 54.3(7) . 2_646 ? O1 C1 K1 162.0(16) . 2_646 ? O2 C1 H1 118.2 . . ? O1 C1 H1 118.2 . . ? K1 C1 H1 67.1 2_646 . ? O4 C2 O3 122.1(18) . . ? O4 C2 K1 52.9(7) . 2_546 ? O3 C2 K1 161.1(18) . 2_546 ? O4 C2 H2 119.0 . . ? O3 C2 H2 119.0 . . ? K1 C2 H2 69.3 2_546 . ? O6 C3 O5 126.9(16) . . ? O6 C3 K1 39.4(15) . . ? O5 C3 K1 159.1(13) . . ? O6 C3 H3 116.5 . . ? O5 C3 H3 116.5 . . ? K1 C3 H3 79.6 . . ? C1 O1 Cr1 122.0(15) . . ? C1 O2 K1 103.3(10) . 2_646 ? C2 O3 Cr1 123.9(11) . . ? C2 O4 K1 104.4(9) . 2_546 ? C3 O5 Cr1 123.1(11) . . ? C3 O6 K1 122.9(15) . . ? 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 114.8(13) . . ? C5 C4 H4A 108.6 . . ? N1 C4 H4A 108.6 . . ? C5 C4 H4B 108.6 . . ? N1 C4 H4B 108.6 . . ? H4A C4 H4B 107.5 . . ? 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 1.929(16) . ? Cr1 O5 1.929(16) 3_666 ? Cr1 O3 1.952(10) . ? Cr1 O3 1.953(10) 3_666 ? Cr1 O1 1.979(12) 3_666 ? Cr1 O1 1.979(12) . ? K1 O4 2.583(9) 4_666 ? K1 O4 2.583(9) 2_556 ? K1 O2 2.596(10) 4_566 ? K1 O2 2.596(10) 2_656 ? K1 O6 2.61(3) 3_667 ? K1 O6 2.61(3) . ? K1 C1 3.110(12) 2_656 ? K1 C1 3.110(12) 4_566 ? K1 C2 3.136(13) 2_556 ? K1 C2 3.136(13) 4_666 ? K1 C3 3.45(4) 3_667 ? K1 C3 3.45(4) . ? C1 O2 1.22(2) . ? C1 O1 1.271(16) . ? C1 H1 0.9300 . ? C2 O4 1.25(2) . ? C2 O3 1.271(14) . ? C2 H2 0.9300 . ? C3 O6 1.25(4) . ? C3 O5 1.33(4) . ? C3 H3 0.9300 . ? N1 C4 1.483(18) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? C4 C5 1.37(2) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ?