#------------------------------------------------------------------------------ #$Date: 2022-08-31 04:49:16 +0300 (Wed, 31 Aug 2022) $ #$Revision: 277477 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022655.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_2022655 _cell_angle_alpha 90.000 _cell_angle_beta 100.452 _cell_angle_gamma 90.000 _cell_length_a 20.3512 _cell_length_b 6.4815 _cell_length_c 18.0490 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.6489 _cod_data_source_file lf31281asup2.hkl _cod_data_source_block 1a _shelx_title ' FeCTMC_2_RA_2_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.52 _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 49840.22 51808.83 617.07 o 6 0 0 34793.69 35262.25 370.63 o 8 0 0 12059.66 12704.75 146.55 o 10 0 0 27963.34 27850.43 304.10 o 12 0 0 29421.37 28842.91 337.45 o 14 0 0 491.53 561.00 30.68 o 16 0 0 65694.80 66090.27 730.96 o 18 0 0 2351.28 2358.45 64.34 o 20 0 0 10924.96 10985.47 175.17 o 22 0 0 4695.41 4933.30 120.00 o 24 0 0 265.10 154.52 45.43 o 26 0 0 690.94 716.83 61.52 o 28 0 0 3766.52 3891.56 195.79 o 30 0 0 1.44 11.56 73.32 o 1 1 0 858.56 920.20 16.18 o 3 1 0 2439.07 2627.50 30.78 o 5 1 0 114.74 113.25 9.50 o 7 1 0 879.67 1034.79 19.96 o 9 1 0 95.46 132.14 13.49 o 11 1 0 0.27 -12.31 12.31 o 13 1 0 1251.29 1275.48 33.68 o 15 1 0 157.05 174.09 17.42 o 17 1 0 116.15 100.49 19.08 o 19 1 0 66.32 31.76 19.21 o 21 1 0 82.01 56.14 29.69 o 23 1 0 29.68 8.19 24.61 o 25 1 0 118.97 68.74 46.45 o 27 1 0 4.56 -5.89 53.09 o 29 1 0 217.99 246.44 53.40 o 0 2 0 11469.62 12110.40 162.62 o 2 2 0 7638.18 7932.30 79.06 o 4 2 0 2229.92 2144.78 31.96 o 6 2 0 28962.84 28422.41 256.62 o 8 2 0 26137.16 25709.30 231.71 o 10 2 0 10143.29 10117.37 102.35 o 12 2 0 2129.21 2032.29 43.16 o 14 2 0 14.90 15.56 16.75 o 16 2 0 5317.27 5213.64 69.87 o 18 2 0 308.47 258.82 24.67 o 20 2 0 1544.12 1565.67 45.97 o 22 2 0 919.34 951.91 42.42 o 24 2 0 1358.59 1345.81 58.93 o 26 2 0 1044.75 1038.00 55.81 o 28 2 0 755.21 695.44 77.17 o 30 2 0 0.50 33.02 53.72 o 1 3 0 714.73 722.06 20.16 o 3 3 0 176.69 162.11 14.98 o 5 3 0 4178.18 4347.43 51.98 o 7 3 0 10572.35 10373.50 103.99 o 9 3 0 7914.86 7797.40 86.45 o 11 3 0 2032.66 2082.47 44.41 o 13 3 0 5.32 -17.49 17.49 o 15 3 0 382.07 324.08 25.02 o 17 3 0 157.93 168.82 25.06 o 19 3 0 438.59 445.35 33.08 o 21 3 0 652.38 644.41 40.45 o 23 3 0 1017.05 1119.37 68.87 o 25 3 0 601.24 624.80 46.95 o 27 3 0 149.89 105.67 50.71 o 29 3 0 0.66 -4.49 45.65 o 0 4 0 32999.20 32536.58 429.63 o 2 4 0 2255.35 2339.39 40.74 o 4 4 0 15969.61 15658.16 148.97 o 6 4 0 4450.71 4406.63 59.76 o 8 4 0 13902.46 13700.19 132.54 o 10 4 0 6649.46 6694.32 77.53 o 12 4 0 8683.82 8777.05 99.70 o 14 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55.64 o 1 7 0 2.54 36.72 25.49 o 3 7 0 77.82 113.55 29.39 o 5 7 0 767.72 730.92 39.57 o 7 7 0 3147.86 3113.21 73.60 o 9 7 0 1552.03 1543.32 54.75 o 11 7 0 755.97 791.26 44.84 o 13 7 0 376.41 339.55 32.05 o 15 7 0 7.19 33.85 43.23 o 17 7 0 97.88 35.99 36.19 o 19 7 0 80.57 112.85 84.28 o 21 7 0 323.15 109.98 71.86 o 0 8 0 180.24 183.57 54.17 o 2 8 0 7.12 -0.76 31.39 o 4 8 0 86.59 41.18 31.43 o 6 8 0 906.33 880.30 49.44 o 8 8 0 26.53 6.84 29.13 o 10 8 0 817.77 817.92 44.46 o 12 8 0 206.28 160.96 43.83 o 14 8 0 139.36 59.45 38.01 o 16 8 0 64.18 127.34 46.83 o 18 8 0 21.02 60.14 49.58 o 1 9 0 210.69 152.13 39.85 o 3 9 0 159.47 98.63 38.70 o 5 9 0 72.36 -31.48 47.34 o 7 9 0 197.90 158.00 47.19 o 9 9 0 130.39 143.70 44.79 o 11 9 0 14.84 -32.80 46.23 o 13 9 0 80.54 -1.16 49.90 o -29 1 1 4.81 17.15 44.77 o -27 1 1 1186.38 1093.23 58.49 o -25 1 1 106.12 136.52 29.08 o -23 1 1 1226.07 1234.30 49.27 o -21 1 1 170.95 139.32 25.36 o -19 1 1 8095.82 8071.22 95.34 o -17 1 1 1040.87 931.88 28.60 o -15 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1360.22 34.22 o -10 2 1 10155.24 9812.81 98.98 o -8 2 1 1941.70 1794.03 34.97 o -6 2 1 3859.94 3808.89 44.78 o -4 2 1 315.66 307.57 13.83 o -2 2 1 61.37 73.99 11.19 o 0 2 1 9169.35 9805.06 88.79 o 2 2 1 6513.08 6926.39 72.04 o 4 2 1 5238.41 5291.13 59.89 o 6 2 1 11521.65 11311.93 107.55 o 8 2 1 3147.33 3268.71 44.31 o 10 2 1 979.88 965.75 27.22 o 12 2 1 197.52 241.05 15.98 o 14 2 1 37.10 49.93 18.35 o 16 2 1 238.91 195.66 22.10 o 18 2 1 623.32 696.10 32.30 o 20 2 1 525.09 509.42 34.88 o 22 2 1 705.27 701.21 38.95 o 24 2 1 420.08 433.17 39.31 o 26 2 1 1.17 32.73 38.29 o 28 2 1 2.86 -7.07 44.22 o -29 3 1 341.11 309.19 53.88 o -27 3 1 2173.73 2116.51 78.08 o -25 3 1 106.65 77.94 36.25 o -23 3 1 4876.88 5041.19 106.67 o -21 3 1 429.77 402.28 34.51 o -19 3 1 3519.09 3631.69 78.38 o -17 3 1 651.51 696.41 32.97 o -15 3 1 1102.50 1188.97 42.36 o -13 3 1 4511.75 4551.45 64.42 o -11 3 1 23535.04 23841.29 230.98 o -9 3 1 4.44 -2.74 11.50 o -7 3 1 28955.33 28464.93 262.46 o -5 3 1 1251.78 1335.71 28.05 o -3 3 1 3890.56 3686.56 45.16 o -1 3 1 15906.10 15801.88 140.74 o 1 3 1 6834.77 6637.27 68.81 o 3 3 1 1968.13 1897.50 34.60 o 5 3 1 50301.71 50537.61 437.64 o 7 3 1 1189.76 1159.65 28.09 o 9 3 1 33267.17 33397.64 300.65 o 11 3 1 1512.74 1462.39 36.16 o 13 3 1 4443.00 4531.76 64.65 o 15 3 1 2038.97 2099.89 47.71 o 17 3 1 228.57 206.31 23.74 o 19 3 1 1091.00 987.13 40.77 o 21 3 1 10258.33 10486.47 149.18 o 23 3 1 0.39 27.80 32.29 o 25 3 1 833.12 692.43 53.41 o 27 3 1 522.52 389.39 61.18 o 29 3 1 680.98 692.64 106.61 o -28 4 1 114.77 116.45 81.81 o -26 4 1 210.07 172.00 47.76 o -24 4 1 930.77 859.47 53.12 o -22 4 1 134.20 141.16 37.87 o -20 4 1 1553.18 1612.69 58.83 o -18 4 1 194.59 256.83 34.83 o -16 4 1 5790.84 5898.75 84.60 o -14 4 1 164.59 139.66 21.60 o -12 4 1 853.28 951.98 32.38 o -10 4 1 782.58 783.71 24.87 o -8 4 1 4429.78 4258.93 57.01 o -6 4 1 686.26 696.92 24.36 o -4 4 1 7412.95 7237.31 81.15 o -2 4 1 1268.62 1071.95 30.24 o 0 4 1 12414.44 12528.56 135.74 o 2 4 1 106.84 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1 186.21 108.56 30.15 o 14 8 1 3.64 52.98 42.61 o 16 8 1 7.68 -43.01 44.74 o 18 8 1 3.98 -3.25 48.63 o -13 9 1 18.32 11.74 47.05 o -11 9 1 31.07 2.47 45.59 o -9 9 1 57.70 66.20 44.27 o -7 9 1 154.97 82.42 42.87 o -5 9 1 258.49 301.36 50.77 o -3 9 1 416.44 272.36 46.91 o -1 9 1 54.40 -17.42 37.14 o 1 9 1 97.31 8.64 35.34 o 3 9 1 87.87 60.44 36.17 o 5 9 1 1.74 -22.71 41.57 o 7 9 1 4.59 -28.80 41.76 o 9 9 1 34.59 -24.61 41.55 o 11 9 1 90.31 89.13 53.04 o 13 9 1 21.20 136.57 64.95 o -30 0 2 2079.87 2113.48 162.19 o -28 0 2 371.91 273.12 101.11 o -26 0 2 609.34 522.09 86.71 o -24 0 2 568.62 607.20 49.06 o -22 0 2 2495.04 2608.44 84.67 o -20 0 2 808.26 816.19 39.07 o -18 0 2 14432.79 14324.26 187.67 o -16 0 2 5082.44 4902.97 88.93 o -14 0 2 40516.11 40203.51 451.60 o -12 0 2 2718.08 2858.11 54.25 o -10 0 2 22532.55 22137.83 252.94 o -8 0 2 45003.77 45573.39 510.71 o -6 0 2 18332.99 18022.64 267.47 o -4 0 2 695.48 552.95 27.64 o 2 0 2 86294.14 92337.52 3830.41 o 4 0 2 2240.26 2660.51 44.67 o 6 0 2 25851.37 25528.15 274.38 o 8 0 2 103453.41 107613.05 1147.37 o 10 0 2 33477.40 33993.04 377.58 o 12 0 2 120.27 88.83 21.77 o 14 0 2 34779.43 34270.69 409.99 o 16 0 2 331.98 228.61 30.40 o 18 0 2 19315.86 19149.81 277.37 o 20 0 2 1279.03 1150.08 55.01 o 22 0 2 4119.31 4218.13 110.94 o 24 0 2 3016.42 2920.19 101.43 o 26 0 2 3162.73 3140.59 171.12 o 28 0 2 425.02 362.94 58.54 o 30 0 2 1894.22 1658.08 138.83 o -31 1 2 82.59 361.32 167.28 o -29 1 2 21.05 -5.42 68.76 o -27 1 2 1353.72 1351.41 63.96 o -25 1 2 34.18 45.86 25.60 o -23 1 2 445.83 460.90 33.09 o -21 1 2 4940.03 5032.83 79.80 o -19 1 2 341.32 286.24 24.70 o -17 1 2 312.19 299.58 20.39 o -15 1 2 1454.46 1331.31 35.03 o -13 1 2 2228.72 2078.43 36.01 o -11 1 2 22391.54 21876.88 191.86 o -9 1 2 401.76 442.05 17.85 o -7 1 2 773.84 768.59 19.91 o -5 1 2 69145.23 71083.34 573.79 o -3 1 2 812.47 758.83 14.47 o -1 1 2 7483.25 7149.65 65.15 o 1 1 2 49.70 114.89 9.35 o 3 1 2 21463.13 21748.65 178.67 o 5 1 2 44159.86 45557.31 366.44 o 7 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