#------------------------------------------------------------------------------ #$Date: 2021-07-28 08:19:57 +0300 (Wed, 28 Jul 2021) $ #$Revision: 267780 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108840.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_2108840 _cell_angle_alpha 90.000 _cell_angle_beta 103.685 _cell_angle_gamma 90.000 _cell_length_a 14.7000 _cell_length_b 10.3195 _cell_length_c 6.3082 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.6195 _cod_data_source_file rm5050Isup2.hkl _cod_data_source_block I _shelx_title ' RS_NaCrS2_01272020_0m in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.94 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 8 0 0 4328.23 5767.80 882.29 o 12 0 0 605.55 599.24 49.36 o 14 0 0 601.51 576.12 51.86 o 16 0 0 1606.41 1546.50 111.85 o 18 0 0 53.43 58.74 28.74 o 20 0 0 18.16 2.50 33.12 o 22 0 0 141.88 117.47 41.24 o 1 1 0 1373.78 1433.93 46.78 o 7 1 0 1003.69 865.39 70.25 o 9 1 0 4670.80 5021.00 322.91 o 11 1 0 7355.64 7208.69 334.25 o 13 1 0 18.22 27.70 10.89 o 15 1 0 2459.06 2242.15 108.90 o 17 1 0 18.43 35.10 18.94 o 19 1 0 75.31 53.11 21.84 o 21 1 0 39.36 46.59 25.84 o 0 2 0 72869.31 62485.07 4071.52 o 2 2 0 646.76 680.25 20.29 o 6 2 0 30799.76 30629.15 1151.53 o 8 2 0 5572.31 5289.49 245.44 o 12 2 0 294.99 306.72 29.63 o 14 2 0 619.87 586.74 45.30 o 16 2 0 1528.57 1404.19 72.67 o 18 2 0 5.61 0.36 20.01 o 20 2 0 42.18 2.81 34.68 o 22 2 0 169.90 153.25 28.87 o 5 3 0 7612.23 7850.84 295.34 o 9 3 0 4276.61 4918.91 703.90 o 11 3 0 6257.01 7255.45 1110.68 o 13 3 0 17.11 3.31 11.29 o 15 3 0 1674.15 1444.92 93.10 o 17 3 0 73.57 61.55 20.01 o 19 3 0 101.85 70.10 22.50 o 21 3 0 47.82 45.44 25.52 o 0 4 0 66525.60 59520.73 2743.58 o 2 4 0 6.40 7.99 4.60 o 6 4 0 23906.14 24417.53 709.50 o 8 4 0 7130.07 7679.79 304.04 o 10 4 0 537.36 574.80 30.91 o 12 4 0 297.01 292.07 36.59 o 14 4 0 212.03 205.81 19.48 o 16 4 0 726.21 618.03 60.29 o 18 4 0 7.51 -8.08 24.37 o 20 4 0 6.25 -2.39 23.72 o 22 4 0 162.74 144.25 28.64 o 1 5 0 26.95 37.64 3.94 o 3 5 0 5.98 9.12 4.90 o 7 5 0 1153.51 1177.89 41.11 o 9 5 0 4305.82 4446.38 119.04 o 11 5 0 2859.79 2690.14 104.01 o 13 5 0 100.19 56.34 20.31 o 15 5 0 889.74 811.43 47.86 o 17 5 0 14.45 16.22 18.76 o 19 5 0 28.33 1.85 21.17 o 21 5 0 45.45 46.68 24.77 o 0 6 0 43070.63 41403.66 1557.51 o 2 6 0 1002.83 1000.13 39.69 o 4 6 0 753.04 684.55 35.87 o 6 6 0 10185.77 10916.33 426.68 o 8 6 0 3158.86 3261.86 121.66 o 12 6 0 127.15 114.28 10.67 o 14 6 0 455.05 509.08 53.86 o 16 6 0 827.94 747.95 38.83 o 18 6 0 18.53 12.25 16.73 o 20 6 0 4.32 -8.36 26.29 o 1 7 0 399.93 423.88 14.85 o 3 7 0 67.31 78.25 8.53 o 5 7 0 2618.03 2625.65 125.34 o 7 7 0 631.31 710.03 58.81 o 9 7 0 295.29 289.58 16.87 o 11 7 0 2383.34 2493.91 132.44 o 13 7 0 19.91 -10.90 13.95 o 15 7 0 1065.08 1044.02 63.16 o 17 7 0 2.42 -14.99 22.60 o 19 7 0 29.01 0.84 26.06 o 0 8 0 16744.96 17427.15 803.92 o 2 8 0 947.47 938.45 33.33 o 4 8 0 7.80 18.44 8.75 o 8 8 0 1183.32 1156.94 83.59 o 10 8 0 62.15 48.64 12.12 o 12 8 0 112.28 116.12 14.61 o 14 8 0 409.74 372.11 26.59 o 16 8 0 571.68 513.37 43.43 o 18 8 0 10.84 -23.73 25.77 o 20 8 0 2.83 -8.13 36.87 o 1 9 0 206.14 229.08 13.54 o 3 9 0 87.55 71.86 8.62 o 5 9 0 1926.38 1913.88 102.07 o 7 9 0 318.06 341.54 19.34 o 9 9 0 736.07 707.60 39.83 o 11 9 0 601.24 597.97 46.68 o 13 9 0 1.87 -11.19 15.63 o 15 9 0 321.32 342.28 45.62 o 17 9 0 0.25 10.36 24.90 o 19 9 0 6.72 34.37 36.87 o 0 10 0 7940.75 8466.74 393.24 o 2 10 0 246.39 279.36 17.56 o 4 10 0 146.80 146.79 16.48 o 6 10 0 2534.53 2708.93 159.40 o 8 10 0 1762.53 1725.45 130.10 o 10 10 0 186.09 158.65 17.80 o 12 10 0 61.86 65.06 16.04 o 14 10 0 104.65 69.06 18.71 o 16 10 0 135.90 126.74 28.02 o 18 10 0 7.16 -33.74 33.74 o 1 11 0 2.53 2.62 17.16 o 3 11 0 98.56 112.48 23.12 o 5 11 0 191.27 207.00 17.06 o 7 11 0 398.74 425.68 23.98 o 9 11 0 284.14 270.61 39.33 o 11 11 0 180.48 209.34 19.90 o 13 11 0 2.36 0.35 17.99 o 15 11 0 98.93 29.53 23.08 o 17 11 0 0.59 14.99 35.62 o 0 12 0 1405.26 1585.87 118.73 o 2 12 0 186.76 171.55 23.86 o 4 12 0 78.91 97.98 21.98 o 6 12 0 1083.90 1233.89 109.97 o 8 12 0 668.23 624.05 116.22 o 10 12 0 57.39 54.28 18.80 o 12 12 0 11.45 3.15 17.77 o 14 12 0 105.38 87.68 21.45 o 1 13 0 62.06 98.29 24.75 o 3 13 0 32.06 53.86 30.31 o 5 13 0 73.43 99.16 24.82 o 7 13 0 118.42 155.70 31.55 o 9 13 0 35.94 63.36 22.87 o 11 13 0 73.83 114.88 25.63 o 13 13 0 7.71 0.73 25.36 o 2 14 0 242.44 270.35 33.13 o 4 14 0 2.45 18.49 26.85 o 6 14 0 207.33 257.65 30.62 o 8 14 0 175.28 190.97 35.62 o 10 14 0 41.55 45.25 26.00 o 12 14 0 32.58 30.62 32.50 o 1 15 0 85.12 112.16 31.37 o 3 15 0 1.24 13.31 28.87 o 5 15 0 43.77 37.01 27.48 o 7 15 0 6.89 27.64 28.64 o 9 15 0 29.51 53.43 29.27 o 0 16 0 297.23 378.66 58.74 o 2 16 0 89.86 133.64 35.96 o 4 16 0 20.82 39.59 84.36 o 6 16 0 116.84 145.36 39.06 o -22 0 1 32.43 5.62 34.99 o -20 0 1 1.52 3.12 30.62 o -18 0 1 1303.46 1399.04 104.35 o -16 0 1 257.82 381.78 37.49 o -14 0 1 47.28 53.47 15.71 o -12 0 1 3042.97 3038.28 176.20 o -10 0 1 3735.80 3609.01 176.20 o -8 0 1 3348.27 3147.51 146.69 o -6 0 1 326.93 338.87 19.18 o -4 0 1 0.98 11.87 6.25 o -2 0 1 34209.85 31456.24 1183.29 o 0 0 1 9700.10 10799.29 706.08 o 4 0 1 44125.90 38254.21 1764.70 o 6 0 1 10990.57 10449.48 482.27 o 8 0 1 3496.57 3586.46 217.13 o 10 0 1 734.50 764.48 84.04 o 12 0 1 2477.67 2394.02 272.12 o 14 0 1 375.26 462.39 49.36 o 16 0 1 18.03 39.36 28.12 o 18 0 1 1.78 -0.62 32.50 o 20 0 1 199.97 293.06 46.24 o 22 0 1 52.93 10.00 41.86 o -23 1 1 0.07 -0.18 26.94 o -21 1 1 14.70 2.19 23.42 o -19 1 1 6.56 -2.26 38.74 o -17 1 1 406.62 438.98 59.36 o -15 1 1 42.60 72.22 13.75 o -13 1 1 2169.39 2139.31 83.94 o -11 1 1 1388.12 1258.31 51.86 o -9 1 1 5504.07 5276.72 199.38 o -7 1 1 17746.45 17534.79 659.94 o -5 1 1 2974.23 3175.99 104.04 o -3 1 1 10326.65 10487.42 258.04 o -1 1 1 3845.54 3961.65 129.11 o 1 1 1 754.09 850.49 28.04 o 3 1 1 131.46 125.87 7.43 o 5 1 1 104.45 117.12 9.38 o 7 1 1 1429.55 1493.75 44.48 o 9 1 1 4167.64 4189.92 161.49 o 11 1 1 530.12 620.78 48.97 o 13 1 1 2750.30 2812.52 193.95 o 15 1 1 59.38 72.89 31.55 o 17 1 1 289.74 276.65 28.05 o 19 1 1 197.46 235.63 29.59 o 21 1 1 64.60 48.67 29.51 o -22 2 1 2.54 29.43 26.03 o -20 2 1 5.31 22.04 22.23 o -18 2 1 916.04 954.06 74.67 o -16 2 1 67.46 95.11 17.16 o -14 2 1 22.44 19.93 12.02 o -12 2 1 2741.61 2721.51 128.57 o -10 2 1 2381.65 2401.13 112.89 o -8 2 1 3590.02 3592.99 117.94 o -6 2 1 867.51 942.08 32.01 o -4 2 1 124.21 100.77 6.05 o -2 2 1 71962.43 56682.25 1977.95 o 0 2 1 8424.84 8484.41 275.56 o 2 2 1 20865.14 20366.93 663.12 o 4 2 1 27662.53 24318.23 792.47 o 6 2 1 17558.84 18016.38 677.62 o 8 2 1 1319.49 1246.87 49.18 o 10 2 1 1015.25 983.64 39.50 o 12 2 1 2140.27 2194.77 131.60 o 14 2 1 267.25 320.32 21.70 o 16 2 1 21.53 31.87 19.88 o 18 2 1 2.55 10.41 22.73 o 20 2 1 137.90 147.64 29.51 o 22 2 1 34.07 -13.21 39.68 o -23 3 1 5.71 20.91 26.68 o -21 3 1 0.90 -5.91 22.77 o -19 3 1 23.60 38.23 20.64 o -17 3 1 253.14 245.40 22.77 o -15 3 1 8.47 0.81 12.53 o -13 3 1 2282.88 2191.82 122.06 o -11 3 1 1189.88 1086.16 43.76 o -9 3 1 3499.05 3432.67 112.70 o -7 3 1 13348.86 12820.91 436.93 o -5 3 1 237.36 280.88 16.78 o -3 3 1 19113.94 19184.17 559.17 o -1 3 1 8019.21 8374.48 315.42 o 1 3 1 5185.23 5697.25 214.65 o 3 3 1 978.99 1122.91 43.29 o 5 3 1 73.26 118.23 10.57 o 7 3 1 2556.24 2618.96 86.54 o 9 3 1 1431.83 1456.27 88.60 o 11 3 1 237.38 266.60 16.93 o 13 3 1 2116.31 2105.18 149.47 o 15 3 1 50.93 32.46 16.04 o 17 3 1 281.87 306.03 52.18 o 19 3 1 109.61 115.49 25.34 o 21 3 1 40.54 45.99 26.96 o -22 4 1 1.50 31.18 24.38 o -20 4 1 14.28 33.29 21.32 o -18 4 1 957.71 981.28 56.54 o -16 4 1 103.16 119.35 18.16 o -14 4 1 196.33 187.38 24.68 o -12 4 1 1037.99 1044.39 67.52 o -10 4 1 2296.50 2305.98 85.41 o -8 4 1 4240.81 4000.95 116.58 o -6 4 1 2013.81 2145.88 70.84 o -4 4 1 1165.43 1345.05 44.75 o -2 4 1 30344.31 28805.37 938.76 o 0 4 1 2218.79 2128.29 69.99 o 2 4 1 5603.96 6008.26 196.20 o 4 4 1 15764.55 15196.74 571.68 o 6 4 1 8500.65 8867.61 334.66 o 8 4 1 634.03 650.30 24.76 o 10 4 1 1250.80 1269.28 84.20 o 12 4 1 2338.15 2241.62 155.16 o 14 4 1 295.26 292.99 21.03 o 16 4 1 0.03 -18.61 18.61 o 18 4 1 3.04 -8.10 21.62 o 20 4 1 111.03 136.37 26.40 o -21 5 1 2.52 -17.49 35.62 o -19 5 1 30.17 32.71 20.57 o -17 5 1 305.90 326.05 25.44 o -15 5 1 3.92 12.94 14.54 o -13 5 1 1721.79 1874.03 108.73 o -11 5 1 249.24 220.12 12.13 o -9 5 1 3307.68 3292.11 147.55 o -7 5 1 4117.86 4055.74 133.09 o -5 5 1 559.78 580.08 24.64 o -3 5 1 4005.46 3725.12 122.16 o -1 5 1 1367.95 1339.56 51.35 o 1 5 1 1484.55 1457.86 51.66 o 3 5 1 141.90 165.32 11.00 o 5 5 1 86.04 76.68 9.41 o 7 5 1 518.23 480.42 23.40 o 9 5 1 1840.85 1793.00 60.68 o 11 5 1 24.42 30.55 11.21 o 13 5 1 1774.01 1878.88 92.29 o 15 5 1 61.67 70.95 18.58 o 17 5 1 237.50 227.74 28.12 o 19 5 1 89.49 111.22 24.68 o 21 5 1 49.22 30.54 26.43 o -20 6 1 1.66 -10.62 34.37 o -18 6 1 541.13 604.23 64.98 o -16 6 1 123.78 161.08 16.72 o -14 6 1 2.66 2.03 11.59 o -12 6 1 1331.99 1284.68 54.66 o -10 6 1 1624.00 1614.31 57.54 o -8 6 1 1264.22 1373.65 46.92 o -6 6 1 291.49 282.23 15.84 o -4 6 1 317.94 285.21 15.38 o -2 6 1 16168.94 16419.75 478.74 o 0 6 1 2705.86 2729.99 103.89 o 2 6 1 1068.15 1034.61 35.77 o 4 6 1 12094.53 11921.12 388.97 o 6 6 1 5606.55 5573.37 182.37 o 8 6 1 513.52 465.50 20.13 o 10 6 1 386.85 372.65 18.88 o 12 6 1 1097.40 1035.92 83.79 o 14 6 1 189.78 192.96 17.56 o 16 6 1 10.15 -9.35 16.26 o 18 6 1 6.50 -6.64 22.48 o 20 6 1 101.11 81.96 22.04 o -21 7 1 3.63 30.62 36.24 o -19 7 1 2.29 -30.62 30.62 o -17 7 1 130.90 138.48 49.99 o -15 7 1 13.60 6.91 19.43 o -13 7 1 291.21 302.05 19.27 o -11 7 1 878.42 787.23 41.55 o -9 7 1 877.79 862.69 37.51 o -7 7 1 6409.13 6449.37 256.64 o -5 7 1 480.91 466.09 22.84 o -3 7 1 3452.18 3517.05 103.56 o -1 7 1 580.02 605.84 19.70 o 1 7 1 459.18 426.71 20.06 o 3 7 1 4.49 5.63 7.49 o 5 7 1 97.84 104.88 8.93 o 7 7 1 533.18 489.03 26.00 o 9 7 1 1006.97 985.90 54.75 o 11 7 1 258.50 218.11 20.56 o 13 7 1 596.76 588.34 38.61 o 15 7 1 1.77 -20.99 20.99 o 17 7 1 34.45 30.88 25.41 o 19 7 1 83.36 61.92 48.42 o -20 8 1 2.04 -14.37 35.62 o -18 8 1 237.09 262.43 40.61 o -16 8 1 86.24 63.15 27.81 o -14 8 1 15.25 -15.12 15.12 o -12 8 1 812.13 792.70 39.97 o -10 8 1 1215.84 1186.55 50.25 o -8 8 1 812.10 803.68 35.95 o -6 8 1 3.84 -6.16 9.80 o -4 8 1 131.00 128.16 13.09 o -2 8 1 9728.42 10119.41 294.58 o 0 8 1 1786.95 1737.52 58.73 o 2 8 1 514.41 457.25 22.78 o 4 8 1 5837.30 5974.60 226.07 o 6 8 1 3911.72 3714.17 171.81 o 8 8 1 181.37 192.19 17.59 o 10 8 1 66.22 91.53 16.13 o 12 8 1 585.98 590.90 31.92 o 14 8 1 167.81 134.42 24.00 o 16 8 1 17.30 -6.56 23.86 o 18 8 1 12.60 -17.83 26.94 o -19 9 1 16.64 14.99 33.12 o -17 9 1 96.21 118.73 37.49 o -15 9 1 0.35 -17.49 17.49 o -13 9 1 240.75 239.18 24.27 o -11 9 1 166.85 153.29 29.21 o -9 9 1 636.94 649.48 32.99 o -7 9 1 947.59 957.71 42.18 o -5 9 1 194.41 205.75 23.46 o -3 9 1 689.30 658.16 31.14 o -1 9 1 172.20 184.30 11.33 o 1 9 1 341.47 315.98 18.43 o 3 9 1 2.73 6.29 9.78 o 5 9 1 115.75 124.09 12.42 o 7 9 1 37.75 36.14 11.56 o 9 9 1 497.38 508.18 27.32 o 11 9 1 1.43 15.64 14.69 o 13 9 1 442.98 461.63 27.28 o 15 9 1 2.48 18.74 29.36 o 17 9 1 34.36 22.26 27.48 o -18 10 1 194.47 221.82 41.86 o -16 10 1 63.02 45.36 55.61 o -14 10 1 15.53 20.78 18.85 o -12 10 1 162.32 172.40 17.73 o -10 10 1 706.76 674.58 34.57 o -8 10 1 639.59 697.97 36.05 o -6 10 1 322.55 298.93 18.67 o -4 10 1 560.75 510.95 28.84 o -2 10 1 2696.82 2808.60 109.31 o 0 10 1 360.58 357.47 16.80 o 2 10 1 19.36 11.35 10.80 o 4 10 1 2003.57 2139.41 93.36 o 6 10 1 1013.84 954.06 42.69 o 8 10 1 4.72 7.99 12.50 o 10 10 1 219.73 241.84 18.45 o 12 10 1 494.10 528.67 30.18 o 14 10 1 109.30 51.28 35.62 o 16 10 1 0.09 -0.32 32.80 o -17 11 1 44.82 113.10 39.99 o -15 11 1 0.20 -21.98 21.98 o -13 11 1 125.95 113.12 27.81 o -11 11 1 47.70 47.97 17.37 o -9 11 1 262.15 283.98 28.64 o -7 11 1 283.93 305.92 20.76 o -5 11 1 7.01 3.14 13.64 o -3 11 1 663.23 668.27 35.44 o -1 11 1 27.28 67.66 14.76 o 1 11 1 423.17 435.48 55.30 o 3 11 1 120.13 113.41 19.12 o 5 11 1 37.32 56.29 18.45 o 7 11 1 110.40 88.03 18.25 o 9 11 1 63.43 48.78 14.86 o 11 11 1 4.73 -15.56 15.56 o 13 11 1 177.22 160.38 29.85 o 15 11 1 1.38 -26.12 26.12 o -16 12 1 21.29 -28.34 52.18 o -14 12 1 6.49 34.22 23.16 o -12 12 1 134.60 122.82 23.49 o -10 12 1 245.84 229.33 21.17 o -8 12 1 211.78 259.31 21.54 o -6 12 1 81.52 68.10 16.17 o -4 12 1 351.66 296.37 27.11 o -2 12 1 1936.28 2036.23 102.94 o 0 12 1 210.75 174.42 28.12 o 2 12 1 121.68 85.68 22.50 o 4 12 1 710.03 774.48 57.80 o 6 12 1 855.41 819.90 53.82 o 8 12 1 17.03 31.53 20.00 o 10 12 1 69.69 82.89 32.50 o 12 12 1 165.14 131.30 27.49 o 14 12 1 42.67 -30.48 59.67 o -13 13 1 5.88 43.11 29.99 o -11 13 1 74.18 79.98 30.62 o -9 13 1 50.36 64.88 25.40 o -7 13 1 153.53 160.82 25.62 o -5 13 1 7.02 32.05 24.89 o -3 13 1 172.14 200.34 27.39 o -1 13 1 2.15 9.98 23.22 o 1 13 1 55.29 49.12 23.30 o 3 13 1 1.10 -11.05 22.37 o 5 13 1 48.96 88.64 22.81 o 7 13 1 20.04 34.32 22.66 o 9 13 1 29.42 37.22 29.99 o 11 13 1 0.09 32.03 25.20 o -12 14 1 54.17 64.98 31.24 o -10 14 1 199.35 196.20 38.11 o -8 14 1 107.23 118.73 34.37 o -6 14 1 10.19 10.48 29.25 o -4 14 1 71.47 68.42 28.28 o -2 14 1 384.12 385.69 39.68 o 0 14 1 173.07 169.52 33.43 o 2 14 1 87.80 82.75 42.80 o 4 14 1 424.64 506.41 39.32 o 6 14 1 208.57 222.55 50.93 o 8 14 1 0.28 6.62 44.05 o 10 14 1 9.74 24.71 24.74 o -9 15 1 42.40 24.99 35.62 o -7 15 1 9.76 84.98 39.36 o -5 15 1 24.74 76.23 42.49 o -3 15 1 12.82 -0.62 44.99 o -1 15 1 9.42 46.05 31.47 o 1 15 1 1.66 19.19 39.99 o 3 15 1 14.17 48.16 29.25 o 5 15 1 44.97 69.46 27.97 o 7 15 1 0.65 17.72 28.30 o 9 15 1 21.96 13.75 48.74 o -6 16 1 18.21 29.99 43.11 o -4 16 1 69.28 104.35 46.87 o -2 16 1 187.12 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