#------------------------------------------------------------------------------ #$Date: 2023-06-06 07:46:15 +0300 (Tue, 06 Jun 2023) $ #$Revision: 284363 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312126.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_2312126 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.3538 _cell_length_b 11.3538 _cell_length_c 15.6833 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7472 _cod_data_source_file zo3032Coen3NaClsup3.hkl _cod_data_source_block Coen3NaCl _shelx_title ' bob_a.res in P-3c1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, 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 0 1 0 4677.97 4875.47 72.34 o -1 2 0 25481.31 24984.56 226.19 o 0 2 0 2.94 7.13 7.24 o -1 3 0 1233.31 1273.84 13.18 o 0 3 0 518.47 531.07 12.35 o -2 4 0 7813.91 8069.98 52.76 o -1 4 0 197.42 173.10 5.20 o 0 4 0 4337.86 4320.95 38.18 o -2 5 0 29.36 21.56 3.03 o -1 5 0 17153.93 17036.51 61.90 o 0 5 0 1077.09 970.86 13.82 o -3 6 0 19155.56 18529.46 205.17 o -2 6 0 775.72 757.30 10.28 o -1 6 0 89.28 107.63 4.64 o 0 6 0 11316.66 11179.78 65.49 o -3 7 0 9385.75 9481.19 45.88 o -2 7 0 9071.12 8763.49 40.97 o -1 7 0 340.59 375.54 7.86 o 0 7 0 8455.86 8323.75 57.21 o -4 8 0 3073.68 2980.91 32.03 o -3 8 0 976.59 991.16 12.59 o -2 8 0 63.05 56.74 4.62 o -1 8 0 8626.51 8720.29 43.24 o 0 8 0 2403.30 2383.95 27.83 o -4 9 0 55.74 58.34 4.81 o -3 9 0 9940.83 10029.29 51.64 o -2 9 0 343.37 355.57 9.10 o -1 9 0 500.08 542.67 10.42 o 0 9 0 2046.51 2058.45 30.16 o -5 10 0 1849.36 1838.81 32.61 o -4 10 0 125.24 114.34 6.20 o -3 10 0 2055.48 2054.28 21.55 o -2 10 0 7649.09 7657.75 44.97 o -1 10 0 360.50 369.30 11.77 o 0 10 0 6331.22 6323.31 64.34 o -5 11 0 4.10 7.05 5.13 o -4 11 0 2753.17 2742.31 27.04 o -3 11 0 262.19 274.87 11.85 o -2 11 0 380.84 374.19 12.37 o -1 11 0 2121.19 2130.73 28.92 o 0 11 0 1.83 -0.70 10.63 o -6 12 0 351.71 378.68 17.35 o -5 12 0 691.65 652.39 15.80 o -4 12 0 105.18 80.25 7.98 o -3 12 0 2123.82 2244.12 28.43 o -2 12 0 48.83 44.18 7.79 o -1 12 0 312.96 276.91 13.11 o 0 12 0 1680.20 1678.99 42.59 o -6 13 0 2.18 14.87 7.37 o -5 13 0 2686.99 2705.17 32.60 o -4 13 0 6.25 10.55 7.78 o -3 13 0 317.39 307.92 14.41 o -2 13 0 1720.51 1825.73 34.75 o -1 13 0 42.89 59.63 10.35 o 0 13 0 11.77 -4.75 15.61 o -7 14 0 10086.00 10440.16 117.10 o -6 14 0 166.11 142.13 11.72 o -5 14 0 13.38 16.94 9.00 o -4 14 0 868.93 951.96 31.79 o -3 14 0 25.33 30.38 10.78 o -2 14 0 802.61 835.29 133.33 o -7 15 0 786.69 777.72 23.96 o -6 15 0 2683.33 2865.52 69.63 o -1 2 1 498.28 604.75 14.00 o -2 3 1 6487.18 7253.22 35.40 o -1 3 1 1615.43 1688.37 13.23 o -3 4 1 3681.75 3900.56 24.77 o -2 4 1 669.43 755.26 9.65 o -1 4 1 1393.31 1384.46 13.77 o -4 5 1 4170.23 3924.17 24.31 o -3 5 1 487.28 479.25 7.81 o -2 5 1 3117.33 3212.03 20.88 o -1 5 1 934.65 979.43 10.53 o -5 6 1 1352.40 1488.05 13.23 o -4 6 1 1569.91 1579.15 14.29 o -3 6 1 3269.64 3358.53 26.14 o -2 6 1 5762.14 5731.19 30.55 o -1 6 1 5959.77 5995.72 31.90 o -6 7 1 787.88 813.43 10.12 o -5 7 1 4045.06 4198.14 24.65 o -4 7 1 57.59 44.93 3.85 o -3 7 1 206.20 217.00 6.59 o -2 7 1 1211.56 1335.51 13.11 o -1 7 1 364.20 425.02 8.34 o -7 8 1 812.88 868.65 11.93 o -6 8 1 681.21 750.98 10.61 o -5 8 1 213.50 210.94 6.56 o -4 8 1 793.91 747.18 11.27 o -3 8 1 3395.23 3426.90 25.63 o -2 8 1 721.10 719.93 10.72 o -1 8 1 63.46 55.00 4.50 o -8 9 1 280.32 285.34 8.67 o -7 9 1 392.06 385.04 9.44 o -6 9 1 3115.59 3079.49 24.84 o -5 9 1 1613.84 1592.68 17.97 o -4 9 1 1156.26 1122.09 14.34 o -3 9 1 2.40 9.75 4.03 o -2 9 1 1802.81 1841.76 18.82 o -1 9 1 100.07 102.61 5.89 o -9 10 1 2087.36 2055.20 22.72 o -8 10 1 1940.68 1943.55 19.97 o -7 10 1 45.61 33.30 5.03 o -6 10 1 1240.84 1283.37 17.05 o -5 10 1 380.42 369.87 9.85 o -4 10 1 111.66 104.21 6.52 o -3 10 1 2.07 4.93 5.58 o -2 10 1 70.36 60.36 6.03 o -1 10 1 215.70 212.27 9.32 o -10 11 1 356.57 352.04 12.82 o -9 11 1 1.98 6.83 5.71 o -8 11 1 730.20 718.96 15.05 o -7 11 1 15.69 8.64 4.95 o -6 11 1 1883.58 1888.28 22.18 o -5 11 1 3.07 10.19 5.40 o -4 11 1 2.26 7.85 5.29 o -3 11 1 23.13 35.57 6.58 o -2 11 1 716.69 745.68 16.56 o -1 11 1 965.65 929.99 20.66 o -11 12 1 626.93 628.36 19.86 o -10 12 1 10.35 14.18 7.24 o -9 12 1 21.06 31.28 6.86 o -8 12 1 347.00 360.63 12.79 o -7 12 1 17.94 13.88 5.90 o -6 12 1 1798.16 1771.35 23.89 o -5 12 1 721.24 683.33 15.92 o -4 12 1 180.24 174.48 10.09 o -3 12 1 699.11 666.66 17.23 o -2 12 1 537.63 538.76 17.60 o -1 12 1 112.40 91.00 12.60 o -12 13 1 1179.35 1202.77 27.08 o -11 13 1 269.17 233.68 16.64 o -10 13 1 54.47 47.84 8.84 o -9 13 1 19.47 16.19 7.61 o -8 13 1 511.17 533.98 15.70 o -7 13 1 42.43 30.97 7.63 o -6 13 1 38.24 41.09 7.32 o -5 13 1 19.04 19.43 7.31 o -4 13 1 1073.40 1090.56 24.01 o -3 13 1 327.42 330.57 14.54 o -2 13 1 1201.28 1209.40 26.81 o -1 13 1 122.49 103.70 11.10 o -12 14 1 967.22 930.35 111.22 o -11 14 1 0.19 -1.59 10.70 o -10 14 1 66.02 54.57 10.20 o -9 14 1 2042.53 2130.87 32.18 o -8 14 1 351.04 352.05 17.04 o -7 14 1 16.49 24.71 9.01 o -6 14 1 141.81 130.17 12.29 o -5 14 1 47.05 50.43 9.93 o -4 14 1 21.47 31.08 9.78 o -3 14 1 10.45 1.99 10.09 o -2 14 1 800.25 1137.04 196.07 o -9 15 1 510.97 546.38 41.39 o -8 15 1 83.44 66.62 12.78 o -7 15 1 3.26 9.04 10.22 o -6 15 1 395.06 400.89 40.17 o 0 0 2 19.82 80.57 9.98 o -1 1 2 18998.77 17078.85 599.69 o 0 1 2 11540.50 11239.46 120.53 o -2 2 2 3133.10 3320.46 34.47 o -1 2 2 281.21 294.38 9.00 o 0 2 2 4515.06 4487.90 37.69 o -3 3 2 44881.00 44561.89 552.18 o -2 3 2 7222.23 7767.25 35.42 o -1 3 2 20572.23 21053.34 195.40 o 0 3 2 26316.08 26739.16 273.47 o -4 4 2 5340.75 5436.82 50.37 o -3 4 2 6021.23 6258.31 39.80 o -2 4 2 443.73 526.38 8.02 o -1 4 2 9593.03 9405.22 41.74 o 0 4 2 47.83 30.61 5.32 o -5 5 2 402.28 384.40 9.89 o -4 5 2 216.09 270.07 6.21 o -3 5 2 1443.72 1476.02 12.95 o -2 5 2 3219.85 3358.59 20.88 o -1 5 2 1404.83 1484.83 13.41 o 0 5 2 1382.79 1287.05 20.98 o -6 6 2 261.57 246.11 8.87 o -5 6 2 861.77 829.54 10.28 o -4 6 2 2289.20 2216.40 16.48 o -3 6 2 2.62 10.30 3.01 o -2 6 2 7211.62 7009.56 36.15 o -1 6 2 3227.95 3031.66 21.52 o 0 6 2 287.58 280.30 11.13 o -7 7 2 32180.87 32140.30 149.19 o -6 7 2 5004.87 4947.00 27.01 o -5 7 2 771.61 764.29 11.07 o -4 7 2 4183.70 4032.17 26.07 o -3 7 2 1406.42 1346.02 13.57 o -2 7 2 1240.10 1184.88 13.51 o -1 7 2 2397.69 2366.83 19.25 o 0 7 2 36601.29 36561.86 180.15 o -8 8 2 4350.87 4384.85 38.55 o -7 8 2 1575.62 1614.41 16.10 o -6 8 2 4704.08 4725.27 28.02 o -5 8 2 6449.38 6350.24 35.58 o -4 8 2 264.97 279.37 7.71 o -3 8 2 6196.43 6138.08 33.17 o -2 8 2 3387.92 3426.63 24.54 o -1 8 2 571.64 579.04 11.60 o 0 8 2 3115.62 3163.79 37.23 o -9 9 2 660.11 682.32 16.43 o -8 9 2 1343.82 1378.38 15.19 o -7 9 2 2832.55 2759.90 22.40 o -6 9 2 50.23 52.43 4.94 o -5 9 2 1701.69 1711.18 17.17 o -4 9 2 1084.22 1130.10 15.78 o -3 9 2 1061.94 1057.19 14.56 o -2 9 2 217.69 224.90 7.78 o -1 9 2 2150.77 2127.77 22.50 o 0 9 2 383.12 426.90 16.97 o -10 10 2 225.88 220.79 14.68 o -9 10 2 1112.99 1129.23 16.84 o -8 10 2 61.48 47.41 5.21 o -7 10 2 423.55 438.10 10.82 o -6 10 2 4333.83 4294.89 31.20 o -5 10 2 280.13 290.17 9.76 o -4 10 2 1475.01 1546.62 19.29 o -3 10 2 1241.28 1201.75 16.45 o -2 10 2 53.70 53.66 6.08 o -1 10 2 3290.89 3275.17 33.61 o 0 10 2 2372.04 2372.58 41.36 o -11 11 2 2051.06 2068.93 37.65 o -10 11 2 213.28 214.79 9.32 o -9 11 2 315.32 325.69 11.44 o -8 11 2 239.06 270.26 9.93 o -7 11 2 982.37 1005.19 18.01 o -6 11 2 2060.43 2062.57 23.04 o -5 11 2 2158.45 2162.35 24.46 o -4 11 2 166.54 192.46 9.50 o -3 11 2 70.56 56.54 7.31 o -2 11 2 284.81 303.03 12.63 o -1 11 2 432.26 438.64 15.08 o 0 11 2 5111.75 5100.11 66.19 o -12 12 2 359.91 355.02 22.93 o -11 12 2 758.75 794.45 19.92 o -10 12 2 314.66 329.40 14.39 o -9 12 2 1161.55 1151.04 20.16 o -8 12 2 4227.26 4365.08 37.82 o -7 12 2 2672.26 2700.27 29.07 o -6 12 2 2.12 -3.29 6.71 o -5 12 2 1220.01 1244.64 20.63 o -4 12 2 2736.70 2738.02 32.15 o -3 12 2 7.75 15.34 8.06 o -2 12 2 760.91 780.19 21.00 o -1 12 2 2719.30 2763.75 35.45 o 0 12 2 363.97 329.74 24.80 o -13 13 2 131.32 149.29 34.05 o -12 13 2 127.19 145.00 13.07 o -11 13 2 265.03 270.24 16.64 o -10 13 2 2317.80 2371.05 32.72 o -9 13 2 3113.53 3307.31 36.38 o -8 13 2 0.48 11.82 6.92 o -7 13 2 1048.05 1147.67 20.50 o -6 13 2 906.56 924.40 19.71 o -5 13 2 9.10 22.72 7.76 o -4 13 2 1624.69 1675.98 28.23 o -3 13 2 2157.46 2303.39 34.48 o -2 13 2 36.97 31.30 9.06 o -1 13 2 41.70 57.31 10.22 o 0 13 2 537.31 458.19 37.68 o -11 14 2 197.55 160.45 13.42 o -10 14 2 116.96 96.95 10.88 o -9 14 2 2173.53 2289.14 33.40 o -8 14 2 937.21 936.28 22.05 o -7 14 2 5.37 31.48 8.91 o -6 14 2 448.73 407.65 18.41 o -5 14 2 1722.54 1729.26 31.63 o -4 14 2 1205.61 1204.42 28.78 o -3 14 2 172.53 139.64 14.54 o -9 15 2 49.73 136.89 38.81 o -8 15 2 117.95 112.66 14.74 o -7 15 2 10.04 16.09 12.63 o -6 15 2 242.50 189.61 64.88 o -1 2 3 2866.48 2859.73 17.93 o -2 3 3 2344.88 2354.50 21.94 o -1 3 3 22517.92 21762.32 143.37 o -3 4 3 2809.39 2644.17 21.44 o -2 4 3 10130.32 9754.44 46.92 o -1 4 3 5284.75 5342.97 29.47 o -4 5 3 4231.81 4172.91 22.58 o -3 5 3 450.10 514.19 8.27 o -2 5 3 7937.33 7995.87 36.03 o -1 5 3 1243.51 1164.56 12.82 o -5 6 3 3201.11 3267.35 22.29 o -4 6 3 2097.94 2090.19 16.96 o -3 6 3 84.53 88.70 4.23 o -2 6 3 2118.18 2124.53 17.18 o -1 6 3 76.64 70.38 4.58 o -6 7 3 140.81 127.67 5.05 o -5 7 3 98.98 100.01 5.26 o -4 7 3 128.97 170.90 5.84 o -3 7 3 7.78 6.67 3.23 o -2 7 3 1293.71 1259.96 13.99 o -1 7 3 716.42 775.51 11.81 o -7 8 3 204.32 186.97 6.59 o -6 8 3 1163.04 1231.19 13.43 o -5 8 3 205.88 205.43 6.65 o -4 8 3 79.30 72.72 4.44 o -3 8 3 1044.22 1060.89 13.54 o -2 8 3 709.74 726.66 12.36 o -1 8 3 140.08 151.30 6.59 o -8 9 3 0.64 7.83 3.90 o -7 9 3 35.35 37.40 4.42 o -6 9 3 873.38 864.09 12.81 o -5 9 3 688.50 682.35 11.39 o -4 9 3 251.64 280.99 8.45 o -3 9 3 2475.21 2567.86 22.70 o -2 9 3 683.07 696.22 12.38 o -1 9 3 474.23 470.13 12.55 o -9 10 3 219.52 212.88 7.81 o -8 10 3 39.71 38.51 5.69 o -7 10 3 39.21 33.14 4.84 o -6 10 3 648.34 681.09 12.82 o -5 10 3 173.49 157.46 7.20 o -4 10 3 1739.33 1721.24 20.54 o -3 10 3 3.01 -1.20 4.93 o -2 10 3 507.49 530.41 14.18 o -1 10 3 1716.48 1765.56 24.97 o -10 11 3 169.67 148.91 9.57 o -9 11 3 1407.62 1430.59 19.25 o -8 11 3 228.56 215.33 9.02 o -7 11 3 2.34 10.94 5.95 o -6 11 3 7.78 17.51 5.58 o -5 11 3 2119.84 2163.86 25.93 o -4 11 3 0.42 6.39 6.19 o -3 11 3 815.97 820.42 18.44 o -2 11 3 32.68 53.34 7.92 o -1 11 3 221.70 199.07 11.10 o -11 12 3 6.44 18.17 7.36 o -10 12 3 32.70 30.84 8.45 o -9 12 3 1843.36 1799.09 24.09 o -8 12 3 32.82 39.84 6.80 o -7 12 3 122.59 118.28 8.09 o -6 12 3 1461.60 1560.81 22.20 o -5 12 3 2.68 7.96 6.28 o -4 12 3 1215.29 1151.35 22.96 o -3 12 3 40.32 60.33 8.14 o -2 12 3 75.81 66.54 8.84 o -1 12 3 319.79 287.25 13.64 o -12 13 3 35.29 21.20 10.28 o -11 13 3 992.36 1003.57 25.72 o -10 13 3 150.85 121.09 10.29 o -9 13 3 2174.48 2159.73 28.94 o -8 13 3 1021.18 1002.37 19.64 o -7 13 3 102.92 84.53 8.72 o -6 13 3 26.39 20.66 7.16 o -5 13 3 336.04 348.66 14.43 o -4 13 3 137.07 140.89 10.72 o -3 13 3 126.10 97.51 11.03 o -2 13 3 215.27 216.66 12.86 o -1 13 3 1150.01 1199.10 30.98 o -11 14 3 8.86 33.68 9.78 o -10 14 3 12.51 20.65 9.51 o -9 14 3 276.06 263.53 13.89 o -8 14 3 4.57 16.21 8.89 o -7 14 3 20.09 23.25 8.33 o -6 14 3 157.76 183.56 17.50 o -5 14 3 1540.69 1554.86 29.75 o -4 14 3 58.72 30.78 9.75 o -3 14 3 32.67 39.96 12.14 o -8 15 3 0.06 -26.77 28.41 o -7 15 3 29.56 -17.59 56.68 o 0 0 4 72099.61 71161.85 707.94 o -1 1 4 5442.96 5758.87 46.21 o 0 1 4 10263.56 11178.06 73.12 o -2 2 4 11.14 9.30 4.02 o -1 2 4 157.34 172.96 6.24 o 0 2 4 2399.56 2360.68 26.87 o -3 3 4 43.05 38.12 4.63 o -2 3 4 3227.49 3226.49 21.23 o -1 3 4 19637.83 19574.22 81.91 o 0 3 4 953.36 1063.47 17.03 o -4 4 4 8918.43 8820.46 49.25 o -3 4 4 1820.57 1806.07 14.34 o -2 4 4 1378.81 1436.61 12.37 o -1 4 4 8270.09 8324.30 43.21 o 0 4 4 37374.29 36898.06 203.21 o -5 5 4 10338.14 9716.60 57.25 o -4 5 4 5389.28 5461.58 26.03 o -3 5 4 2737.89 2794.02 19.68 o -2 5 4 10757.00 10904.77 48.16 o -1 5 4 9683.80 9349.09 77.86 o 0 5 4 7989.28 7603.37 61.40 o -6 6 4 86.80 92.41 6.37 o -5 6 4 2408.31 2378.92 18.03 o -4 6 4 9009.77 8647.03 41.55 o -3 6 4 5788.13 5739.98 31.96 o -2 6 4 8390.32 8233.91 40.05 o -1 6 4 2772.55 2682.14 21.57 o 0 6 4 959.61 914.10 20.25 o -7 7 4 12534.30 12417.04 72.05 o -6 7 4 3110.73 3084.87 20.81 o -5 7 4 309.21 274.11 7.40 o -4 7 4 756.72 833.88 11.00 o -3 7 4 55.82 38.75 4.02 o -2 7 4 778.35 772.01 11.67 o -1 7 4 171.07 191.95 9.18 o 0 7 4 6851.83 6835.52 87.75 o -8 8 4 60.26 52.21 8.91 o -7 8 4 31.61 30.51 4.13 o -6 8 4 1828.84 1756.96 16.49 o -5 8 4 8100.34 8043.63 41.81 o -4 8 4 133.13 106.32 5.78 o -3 8 4 4099.21 4105.76 28.56 o -2 8 4 1034.40 1004.02 14.73 o -1 8 4 11.83 18.70 4.52 o 0 8 4 366.14 376.67 16.51 o -9 9 4 70.65 51.27 6.79 o -8 9 4 2164.71 2149.78 19.18 o -7 9 4 4222.46 4169.04 28.64 o -6 9 4 5882.31 5824.45 34.49 o -5 9 4 166.07 147.64 6.66 o -4 9 4 2860.34 2906.86 24.89 o -3 9 4 773.32 865.10 13.89 o -2 9 4 3579.59 3488.73 30.27 o -1 9 4 2782.13 2735.06 30.43 o 0 9 4 874.27 822.55 24.68 o -10 10 4 1368.92 1401.45 27.63 o -9 10 4 2635.01 2756.57 25.61 o -8 10 4 5647.72 5618.52 36.19 o -7 10 4 3697.88 3761.63 29.44 o -6 10 4 4334.69 4253.26 31.00 o -5 10 4 250.62 283.09 9.49 o -4 10 4 3121.41 3188.94 28.70 o -3 10 4 5945.25 5887.35 42.11 o -2 10 4 2141.12 2163.04 27.96 o -1 10 4 3594.16 3580.76 48.13 o 0 10 4 25.89 15.31 9.78 o -11 11 4 305.67 305.01 18.47 o -10 11 4 31.98 41.94 6.26 o -9 11 4 224.20 231.29 8.99 o -8 11 4 3675.76 3683.89 30.85 o -7 11 4 2611.68 2603.94 26.45 o -6 11 4 741.15 698.88 15.38 o -5 11 4 1726.92 1803.54 24.34 o 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