#------------------------------------------------------------------------------ #$Date: 2021-04-28 08:03:11 +0300 (Wed, 28 Apr 2021) $ #$Revision: 264612 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022369.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022369 _cell_angle_alpha 90.000 _cell_angle_beta 90.150 _cell_angle_gamma 90.000 _cell_length_a 17.6500 _cell_length_b 10.6860 _cell_length_c 21.1070 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.7206 _cod_data_source_file vp3015Cu2FePesta4Cl2FeCl4sup3.hkl _cod_data_source_block Cu2FePesta4Cl2FeCl4 _shelx_title ' sly6212a_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 692.28 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 30956.70 31378.47 240.43 o 6 0 0 115577.86 114006.21 469.53 o 8 0 0 23438.28 23121.07 213.06 o 10 0 0 7997.14 8974.51 150.33 o 12 0 0 21256.71 21743.07 321.75 o 14 0 0 1108.01 1179.44 206.52 o 16 0 0 19991.00 19188.87 840.20 o 18 0 0 17631.36 18024.00 441.75 o 20 0 0 3658.56 3481.04 210.15 o 22 0 0 3269.46 3227.15 213.55 o 3 1 0 61601.84 61737.37 367.07 o 5 1 0 18132.48 18443.51 123.41 o 7 1 0 111023.65 109852.75 389.50 o 9 1 0 268.07 339.56 30.32 o 11 1 0 5810.58 5905.31 98.89 o 13 1 0 10641.32 10533.34 172.67 o 15 1 0 12877.23 13052.05 235.26 o 17 1 0 455.29 390.83 51.02 o 19 1 0 1368.49 1124.24 91.22 o 21 1 0 265.68 238.53 50.00 o 23 1 0 427.07 550.86 108.48 o 0 2 0 10195.59 7823.61 105.52 o 2 2 0 24286.51 22762.54 326.01 o 4 2 0 67548.62 69770.16 339.56 o 6 2 0 2.87 33.21 13.47 o 8 2 0 34991.88 35747.22 223.47 o 10 2 0 15630.59 15011.40 151.76 o 12 2 0 23350.87 22842.84 264.44 o 14 2 0 7655.36 7349.74 153.34 o 16 2 0 19634.77 20167.92 303.48 o 18 2 0 15090.43 15223.15 284.18 o 20 2 0 4500.13 4675.80 170.80 o 22 2 0 493.03 474.40 126.21 o 1 3 0 4918.82 4929.60 51.44 o 3 3 0 60.63 142.43 12.30 o 5 3 0 47342.17 46384.77 371.23 o 7 3 0 18069.65 17141.38 146.87 o 9 3 0 105.21 82.36 19.84 o 11 3 0 1250.95 1142.41 54.45 o 13 3 0 795.63 803.06 49.83 o 15 3 0 346.49 250.62 37.23 o 17 3 0 10680.26 10337.23 205.32 o 19 3 0 343.89 225.68 51.49 o 21 3 0 4796.00 5123.85 184.44 o 23 3 0 1051.40 1208.78 203.96 o 0 4 0 126698.30 128557.13 1936.29 o 2 4 0 79116.70 76612.73 383.19 o 4 4 0 42.11 65.44 15.42 o 6 4 0 21197.13 21900.65 154.98 o 8 4 0 8498.49 8050.18 105.28 o 10 4 0 1339.28 1315.02 58.23 o 12 4 0 190.79 155.86 30.10 o 14 4 0 566.21 487.65 49.06 o 16 4 0 341.54 121.24 36.68 o 18 4 0 1151.22 1008.83 81.21 o 20 4 0 243.10 90.33 53.22 o 22 4 0 3177.26 3061.49 315.98 o 1 5 0 67077.92 67321.55 570.59 o 3 5 0 688.89 913.57 29.11 o 5 5 0 11163.86 10575.03 110.93 o 7 5 0 8653.66 8906.59 110.58 o 9 5 0 314.79 370.92 32.16 o 11 5 0 1474.25 1907.91 70.53 o 13 5 0 19764.71 19455.92 237.17 o 15 5 0 5579.72 5549.57 137.54 o 17 5 0 2979.03 3084.70 118.54 o 19 5 0 3011.27 2788.75 131.41 o 21 5 0 3293.62 3395.27 202.97 o 0 6 0 550.13 519.79 36.05 o 2 6 0 14562.07 14277.41 242.34 o 4 6 0 102.41 126.07 30.36 o 6 6 0 3761.51 3798.71 106.71 o 8 6 0 13069.20 13379.70 161.41 o 10 6 0 324.06 289.36 30.84 o 12 6 0 4348.29 4373.61 103.05 o 14 6 0 23298.96 23644.83 274.44 o 16 6 0 177.51 146.40 33.21 o 18 6 0 2086.61 1882.22 91.62 o 20 6 0 206.10 184.14 55.39 o 22 6 0 126.65 -110.74 137.25 o 1 7 0 16721.29 16149.00 393.17 o 3 7 0 60115.20 59280.98 493.95 o 5 7 0 10210.80 10776.19 123.81 o 7 7 0 70.54 135.77 24.30 o 9 7 0 23482.66 24496.62 252.36 o 11 7 0 5595.36 5460.82 113.71 o 13 7 0 59.61 -13.10 37.10 o 15 7 0 2808.36 2696.50 100.54 o 17 7 0 10400.22 10422.07 286.58 o 19 7 0 0.87 -62.04 62.04 o 21 7 0 5766.07 5259.94 326.43 o 0 8 0 29478.78 30174.09 1318.24 o 2 8 0 3783.44 3889.68 78.92 o 4 8 0 11837.97 11978.64 114.19 o 6 8 0 3412.27 3257.09 79.08 o 8 8 0 26.74 18.14 22.65 o 10 8 0 1409.72 1445.42 63.45 o 12 8 0 5760.08 5589.39 180.35 o 14 8 0 1056.94 859.45 63.71 o 16 8 0 2834.11 2610.09 119.72 o 18 8 0 3220.92 2920.85 175.99 o 20 8 0 6.14 -97.64 97.64 o 1 9 0 898.87 709.66 85.81 o 3 9 0 47265.69 46944.98 441.21 o 5 9 0 4023.62 4057.93 72.57 o 7 9 0 1373.68 1375.84 58.15 o 9 9 0 11666.62 11690.89 204.63 o 11 9 0 16.60 -5.83 37.17 o 13 9 0 2439.69 2237.72 108.57 o 15 9 0 59.27 2.83 49.71 o 17 9 0 2485.08 2361.04 206.88 o 0 10 0 4285.06 4208.86 237.84 o 2 10 0 20002.39 20845.89 367.47 o 4 10 0 444.81 378.80 53.52 o 6 10 0 685.82 695.29 53.62 o 8 10 0 13441.58 13900.58 231.89 o 10 10 0 2933.97 3043.89 130.10 o 12 10 0 180.57 150.80 60.93 o 14 10 0 4963.46 4828.63 223.61 o 1 11 0 12829.77 13163.89 409.55 o 3 11 0 1437.33 1217.09 101.81 o 5 11 0 1381.69 1141.46 91.17 o 7 11 0 2335.11 2321.51 142.58 o 9 11 0 6038.32 5987.23 231.41 o 11 11 0 5376.05 5482.80 234.98 o 13 11 0 293.86 72.19 83.97 o 0 12 0 504.73 369.51 112.67 o 2 12 0 69.12 15.79 67.76 o 4 12 0 38.28 -1.15 47.16 o 6 12 0 74.57 44.39 58.83 o 8 12 0 1812.74 1554.73 128.39 o 10 12 0 9820.29 9949.42 450.20 o 12 12 0 18402.69 17093.48 788.04 o 1 13 0 1914.70 1817.74 138.85 o 3 13 0 10475.24 10655.57 313.96 o 5 13 0 4408.07 4471.72 208.68 o 7 13 0 3085.14 2963.29 245.03 o 9 13 0 1031.94 898.06 151.93 o 0 14 0 4702.77 4338.68 493.00 o 2 14 0 460.19 106.90 124.43 o 4 14 0 11282.71 11277.50 698.67 o 6 14 0 1018.04 959.92 227.90 o -23 1 1 34.48 6.41 88.94 o -21 1 1 253.37 309.03 64.89 o -19 1 1 4.96 32.51 70.30 o -17 1 1 3042.52 2974.08 124.76 o -15 1 1 1819.21 1788.07 79.83 o -13 1 1 30892.94 31098.88 290.68 o -11 1 1 10129.89 10950.55 126.96 o -9 1 1 31662.25 31344.19 193.24 o -7 1 1 11733.45 12679.05 275.02 o -5 1 1 102074.54 102002.80 633.15 o -3 1 1 771.38 703.35 19.43 o 3 1 1 77529.40 79089.40 623.94 o 5 1 1 18520.02 19144.68 144.76 o 7 1 1 11454.13 11138.18 123.54 o 9 1 1 14723.14 15593.22 152.78 o 11 1 1 262.74 402.95 55.28 o 13 1 1 1181.85 1098.56 66.73 o 15 1 1 14318.01 14791.48 249.76 o 17 1 1 101.09 50.83 42.03 o 19 1 1 6552.88 6287.33 204.58 o 21 1 1 40.92 81.81 47.77 o 23 1 1 1243.88 1123.55 151.16 o -22 2 1 1423.29 1502.30 140.42 o -20 2 1 3661.86 3951.00 157.39 o -18 2 1 50.66 12.80 42.87 o -16 2 1 1654.69 1788.81 84.53 o -14 2 1 78.72 34.50 34.13 o -12 2 1 8996.74 8993.95 144.50 o -10 2 1 1402.94 1714.21 59.25 o -8 2 1 2475.90 3148.64 67.40 o -6 2 1 4105.56 3812.88 61.66 o -4 2 1 7559.17 8250.18 67.27 o -2 2 1 53741.79 51866.00 284.59 o 0 2 1 1977.59 1353.10 107.91 o 2 2 1 4096.84 4504.53 53.76 o 4 2 1 3066.19 3101.61 42.53 o 6 2 1 2369.44 2555.91 58.75 o 8 2 1 21894.45 22262.53 220.38 o 10 2 1 16312.00 16848.01 161.08 o 12 2 1 2498.07 2550.25 84.18 o 14 2 1 1441.05 1453.94 88.10 o 16 2 1 1282.42 1429.68 88.76 o 18 2 1 178.82 171.57 48.67 o 20 2 1 3338.12 3419.96 146.01 o 22 2 1 62.47 -28.66 53.81 o 24 2 1 1672.84 1358.00 225.34 o -23 3 1 989.56 856.88 178.73 o -21 3 1 7780.76 7498.18 240.32 o -19 3 1 8818.57 8919.51 227.99 o -17 3 1 943.22 828.97 101.33 o -15 3 1 3996.63 3808.61 117.51 o -13 3 1 229.49 151.62 32.12 o -11 3 1 2745.20 2630.75 72.91 o -9 3 1 182.45 217.91 22.42 o -7 3 1 50055.77 51551.36 248.30 o -5 3 1 4798.76 5024.86 61.98 o -3 3 1 11830.75 11448.93 79.68 o -1 3 1 34205.43 36160.12 332.23 o 1 3 1 81398.51 81678.38 457.42 o 3 3 1 22656.00 22819.27 139.98 o 5 3 1 101719.38 103378.27 483.29 o 7 3 1 5371.40 5364.91 79.19 o 9 3 1 11782.28 12162.44 189.27 o 11 3 1 23015.97 23394.27 304.88 o 13 3 1 1602.74 1542.47 70.24 o 15 3 1 12.25 -9.70 39.48 o 17 3 1 5315.72 5281.11 165.37 o 19 3 1 3155.31 3223.10 138.50 o 21 3 1 860.85 849.78 81.55 o 23 3 1 369.72 156.92 92.79 o -22 4 1 4735.26 5196.84 410.05 o -20 4 1 1643.43 1794.37 110.43 o -18 4 1 1312.01 1268.58 86.94 o -16 4 1 2854.54 2611.62 104.00 o -14 4 1 4.47 -14.77 46.77 o -12 4 1 12618.73 12494.35 175.99 o -10 4 1 9380.82 9734.30 141.85 o -8 4 1 5941.56 5916.54 91.09 o -6 4 1 11607.25 11571.12 103.88 o -4 4 1 69983.84 69018.48 369.64 o 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12791.04 12577.08 213.71 o 17 5 1 9252.02 9544.27 205.49 o 19 5 1 428.92 335.97 45.18 o 21 5 1 5504.46 5376.28 223.42 o -22 6 1 8042.38 7149.62 527.64 o -20 6 1 4491.50 4499.33 176.60 o -18 6 1 33.04 9.10 38.72 o -16 6 1 27.17 -15.40 36.55 o -14 6 1 1407.87 1249.83 68.89 o -12 6 1 2204.29 2108.21 79.30 o -10 6 1 1971.88 1798.88 62.22 o -8 6 1 99.51 124.77 25.23 o -6 6 1 402.63 370.26 31.91 o -4 6 1 92492.68 92844.15 425.69 o -2 6 1 39036.46 40055.70 474.41 o 0 6 1 36933.98 38921.23 418.29 o 2 6 1 30879.52 32595.27 197.51 o 4 6 1 3822.62 3778.68 62.35 o 6 6 1 99108.38 98692.39 1163.34 o 8 6 1 22472.60 22139.86 190.62 o 10 6 1 4028.14 3946.29 96.53 o 12 6 1 364.91 300.59 37.03 o 14 6 1 2259.69 2272.90 94.17 o 16 6 1 55.90 -3.76 33.06 o 18 6 1 736.13 664.38 63.24 o 20 6 1 2604.00 2470.23 158.76 o -21 7 1 3093.93 2760.66 235.06 o -19 7 1 422.87 313.65 50.00 o -17 7 1 2846.58 2751.83 107.45 o -15 7 1 125.67 83.63 34.44 o -13 7 1 909.83 767.57 56.90 o -11 7 1 1480.79 1366.29 63.75 o -9 7 1 5160.78 5307.54 111.04 o -7 7 1 194.89 191.07 22.77 o -5 7 1 4057.15 4112.68 70.48 o -3 7 1 1209.93 1225.41 53.20 o -1 7 1 30705.77 31745.56 229.65 o 1 7 1 79305.46 77751.30 931.38 o 3 7 1 81210.77 78397.46 600.82 o 5 7 1 26100.02 25630.36 248.87 o 7 7 1 10174.59 10373.04 140.17 o 9 7 1 24.22 4.22 24.52 o 11 7 1 1832.41 1522.73 65.65 o 13 7 1 5853.56 5734.23 161.78 o 15 7 1 826.37 703.67 55.40 o 17 7 1 4504.11 4353.19 135.57 o 19 7 1 2454.06 2365.80 152.07 o 21 7 1 848.54 425.71 111.08 o -20 8 1 61.64 -72.06 72.06 o -18 8 1 1362.87 1314.91 121.11 o -16 8 1 1083.18 914.23 67.95 o -14 8 1 6665.58 6901.38 168.96 o -12 8 1 69.38 55.93 36.04 o -10 8 1 2966.23 2901.61 96.00 o -8 8 1 3354.08 3377.22 86.37 o -6 8 1 6854.49 6944.80 107.68 o -4 8 1 43515.06 41674.77 865.28 o -2 8 1 10015.56 10204.67 146.60 o 0 8 1 4479.64 4292.24 90.64 o 2 8 1 246.81 217.41 27.43 o 4 8 1 426.57 499.60 35.84 o 6 8 1 25007.46 25587.61 277.00 o 8 8 1 24730.74 25318.99 235.64 o 10 8 1 18547.06 18783.39 340.45 o 12 8 1 69.19 -0.78 38.48 o 14 8 1 816.92 684.93 56.96 o 16 8 1 2762.64 2504.33 111.58 o 18 8 1 1770.23 1629.01 124.10 o 20 8 1 1672.19 1237.13 131.98 o -19 9 1 849.01 858.59 176.59 o -17 9 1 9470.36 9538.15 556.93 o -15 9 1 7666.84 8063.21 238.21 o -13 9 1 407.67 312.14 58.67 o -11 9 1 13710.91 13849.48 241.58 o -9 9 1 14182.35 14622.64 226.38 o -7 9 1 7291.78 7135.55 141.68 o -5 9 1 5229.27 4583.87 184.18 o -3 9 1 3831.18 3772.33 94.42 o -1 9 1 295.22 235.72 60.61 o 1 9 1 10026.18 9925.21 237.45 o 3 9 1 9080.28 8872.12 128.64 o 5 9 1 756.92 657.47 36.38 o 7 9 1 456.53 407.38 54.09 o 9 9 1 3.09 -5.37 33.41 o 11 9 1 4782.14 4880.19 145.08 o 13 9 1 4136.94 3883.16 140.49 o 15 9 1 5953.15 5858.12 203.46 o 17 9 1 9936.55 9615.98 380.27 o 19 9 1 1793.36 1924.98 267.24 o -14 10 1 196.82 154.39 67.51 o -12 10 1 191.43 112.75 66.37 o -10 10 1 21560.76 22714.76 348.47 o -8 10 1 2894.81 2975.06 110.53 o -6 10 1 3080.07 3410.63 115.84 o -4 10 1 1470.38 1352.57 62.49 o -2 10 1 3101.97 3299.19 150.96 o 0 10 1 564.14 511.53 70.17 o 2 10 1 42412.55 43444.17 531.17 o 4 10 1 10022.16 9638.92 255.26 o 6 10 1 727.06 676.63 70.87 o 8 10 1 40954.17 42183.70 573.06 o 10 10 1 1297.04 1241.22 111.79 o 12 10 1 2237.20 2341.86 162.93 o 14 10 1 354.57 236.97 79.77 o -13 11 1 290.40 287.84 83.05 o -11 11 1 138.16 63.36 58.75 o -9 11 1 11.87 -6.36 57.89 o -7 11 1 1052.78 935.21 94.33 o -5 11 1 30.97 39.13 54.31 o -3 11 1 4369.30 4386.09 164.52 o -1 11 1 4852.56 5105.30 254.33 o 1 11 1 33323.04 32965.90 493.24 o 3 11 1 10082.13 9854.64 273.33 o 5 11 1 15750.91 16183.50 318.66 o 7 11 1 69.91 50.59 59.00 o 9 11 1 336.71 340.52 76.58 o 11 11 1 115.28 39.69 66.07 o 13 11 1 400.68 214.80 94.47 o -12 12 1 1.33 -153.93 153.93 o -10 12 1 1172.09 1045.65 124.93 o -8 12 1 7119.48 7399.04 263.02 o -6 12 1 3640.44 3897.43 188.33 o -4 12 1 207.48 128.61 55.31 o -2 12 1 367.98 243.43 67.33 o 0 12 1 6.59 -58.98 71.90 o 2 12 1 510.62 371.50 63.57 o 4 12 1 201.33 58.05 50.62 o 6 12 1 331.67 346.57 73.83 o 8 12 1 7463.16 7658.57 305.56 o 10 12 1 5538.03 5493.07 266.17 o 12 12 1 5652.12 4702.56 425.02 o -9 13 1 1296.71 1083.58 158.40 o -7 13 1 5887.16 5576.09 327.17 o -5 13 1 6435.97 6548.67 250.67 o -3 13 1 89.28 -0.77 81.22 o -1 13 1 384.52 372.16 71.97 o 1 13 1 33.42 -50.85 58.96 o 3 13 1 360.57 276.09 60.71 o 5 13 1 55.30 129.01 70.23 o 7 13 1 283.40 345.29 87.46 o 9 13 1 1877.03 1826.63 275.79 o -6 14 1 1042.60 747.84 189.85 o -4 14 1 1427.55 1300.71 173.38 o -2 14 1 13.53 -79.49 89.78 o 0 14 1 15988.55 16521.23 694.18 o 2 14 1 30.13 -95.66 95.66 o 4 14 1 420.49 327.10 144.10 o 6 14 1 5745.64 5825.39 518.23 o -22 0 2 12918.93 14563.25 447.82 o -20 0 2 109.67 97.64 68.17 o -18 0 2 4404.76 4481.79 224.37 o -16 0 2 8638.37 8929.83 459.82 o -14 0 2 14541.97 14211.50 241.29 o -12 0 2 3359.53 3439.91 101.25 o -10 0 2 25137.64 26149.12 230.96 o -8 0 2 47955.29 46938.61 275.68 o -6 0 2 854.00 1436.44 52.28 o -4 0 2 116003.81 110704.91 903.87 o -2 0 2 23353.71 18675.78 2047.27 o 2 0 2 77872.05 75148.16 1317.38 o 4 0 2 338240.25 293619.38 966.61 o 6 0 2 479250.62 421225.94 2563.26 o 8 0 2 30.91 66.73 28.21 o 10 0 2 77168.31 76932.24 544.17 o 12 0 2 24840.71 24098.66 458.23 o 14 0 2 12488.66 12334.91 492.58 o 16 0 2 11035.91 11052.97 372.73 o 18 0 2 51.94 91.83 69.03 o 20 0 2 4419.48 3914.92 222.99 o 22 0 2 10128.35 9869.79 426.76 o -23 1 2 4292.65 4220.67 397.65 o -21 1 2 1880.05 1781.53 112.97 o -19 1 2 6873.72 7230.69 221.84 o -17 1 2 17672.93 18169.30 257.25 o -15 1 2 18886.22 18419.18 242.12 o -13 1 2 478.90 435.33 37.06 o -11 1 2 1785.80 1873.35 47.52 o -9 1 2 44434.41 43900.82 227.23 o -7 1 2 19203.54 19180.13 132.96 o -5 1 2 19861.34 22940.38 176.64 o -3 1 2 67252.71 67937.57 409.55 o -1 1 2 114225.21 100314.89 1102.31 o 1 1 2 662.12 574.50 23.02 o 3 1 2 114654.47 109317.85 546.06 o 5 1 2 8499.53 9034.56 94.02 o 7 1 2 8771.13 9271.60 104.52 o 9 1 2 90854.62 91632.09 408.82 o 11 1 2 58058.52 57560.44 351.52 o 13 1 2 2235.86 2332.76 101.19 o 15 1 2 2434.80 2379.24 113.96 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