#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:52:36 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181893 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/93/2239374.hkl $ #------------------------------------------------------------------------------ # # 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_2239374 _cell_angle_alpha 90.000 _cell_angle_beta 91.161 _cell_angle_gamma 90.000 _cell_length_a 10.1936 _cell_length_b 24.1959 _cell_length_c 6.3218 _exptl_crystal_F_000 1242.58 _reflns_d_resolution_high 0.7000 _cod_data_source_file wm5004Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Calcioferrite in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 498.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 2 0 0 2093.37 2369.66 64.99 o 4 0 0 27852.39 24595.84 264.62 o 6 0 0 15374.34 14263.05 208.47 o 8 0 0 97333.20 98913.66 771.99 o 10 0 0 3761.39 3933.16 286.47 o 14 0 0 988.58 474.31 351.43 o 1 1 0 8053.78 7060.45 52.61 o 3 1 0 13023.08 14251.83 121.86 o 5 1 0 2339.08 2798.17 125.46 o 7 1 0 2642.90 2569.03 91.10 o 9 1 0 266.21 313.02 90.36 o 11 1 0 984.53 1168.30 153.03 o 13 1 0 122.56 102.42 216.87 o 2 2 0 105.61 152.91 23.23 o 4 2 0 9876.69 10252.88 115.55 o 6 2 0 1634.44 1363.61 68.05 o 8 2 0 1995.08 1963.37 86.87 o 10 2 0 340.55 216.37 110.47 o 12 2 0 2376.50 2262.22 233.66 o 14 2 0 16.82 14.63 219.46 o 1 3 0 7197.04 8824.41 60.39 o 3 3 0 23927.87 21444.25 152.12 o 5 3 0 245.67 138.25 38.78 o 7 3 0 6247.42 6199.65 130.96 o 9 3 0 823.39 870.04 104.14 o 11 3 0 84.59 56.75 112.29 o 13 3 0 22.07 -199.43 199.43 o 0 4 0 4078.87 3228.98 68.98 o 2 4 0 322.51 182.52 26.51 o 4 4 0 20620.87 20509.23 171.07 o 6 4 0 6373.52 6563.90 129.65 o 8 4 0 443.73 510.46 66.01 o 10 4 0 10.13 -30.45 100.28 o 12 4 0 225.75 259.63 150.80 o 14 4 0 1259.03 708.14 237.21 o 1 5 0 2685.08 2580.48 44.47 o 3 5 0 4105.58 3972.65 73.64 o 5 5 0 1852.84 1924.41 71.84 o 7 5 0 20.74 109.08 53.06 o 9 5 0 4419.49 4915.65 189.00 o 11 5 0 225.11 374.12 174.14 o 13 5 0 112.72 76.83 204.95 o 0 6 0 367.62 269.76 48.09 o 2 6 0 66749.89 70507.13 339.71 o 4 6 0 4098.55 3847.15 85.51 o 6 6 0 47264.34 45976.49 331.26 o 8 6 0 2020.14 1838.48 88.15 o 10 6 0 10129.18 10381.05 260.81 o 12 6 0 725.28 788.76 180.92 o 14 6 0 1996.05 1331.68 278.88 o 1 7 0 7784.27 7093.48 89.30 o 3 7 0 30.43 26.23 33.08 o 5 7 0 6642.12 6613.66 108.31 o 7 7 0 1183.32 1199.22 77.86 o 9 7 0 3335.28 3827.28 212.54 o 11 7 0 442.56 478.83 146.54 o 13 7 0 1389.86 1598.59 269.73 o 0 8 0 439.97 681.12 65.57 o 2 8 0 66871.79 67029.23 341.40 o 4 8 0 10288.62 10698.45 150.77 o 6 8 0 50780.01 52011.10 367.78 o 8 8 0 393.88 345.60 69.59 o 10 8 0 17495.47 17868.93 325.18 o 12 8 0 970.98 784.36 217.09 o 14 8 0 4657.11 2954.22 457.52 o 1 9 0 25.44 37.64 34.74 o 3 9 0 44691.41 49338.72 283.96 o 5 9 0 7316.16 7644.47 123.67 o 7 9 0 726.29 623.84 70.21 o 9 9 0 4303.20 4274.32 238.39 o 11 9 0 17.69 63.61 130.06 o 13 9 0 1425.42 986.14 208.31 o 0 10 0 7730.77 8732.20 161.79 o 2 10 0 9045.49 8761.29 111.13 o 4 10 0 3418.21 3613.69 84.11 o 6 10 0 776.94 855.34 66.50 o 8 10 0 1258.75 1348.04 99.65 o 10 10 0 227.69 250.96 134.72 o 12 10 0 989.64 513.55 158.46 o 1 11 0 6108.71 5746.85 95.80 o 3 11 0 11951.64 12048.97 131.65 o 5 11 0 2885.20 2874.19 101.41 o 7 11 0 1347.26 1259.03 91.87 o 9 11 0 69.66 49.47 105.14 o 11 11 0 63.84 -60.94 134.09 o 13 11 0 600.95 95.12 199.65 o 0 12 0 51894.18 53740.09 494.74 o 2 12 0 1149.91 1161.36 59.53 o 4 12 0 9570.01 9942.86 132.34 o 6 12 0 3340.14 3215.60 118.20 o 8 12 0 3138.49 3332.07 199.79 o 10 12 0 948.19 994.93 155.35 o 12 12 0 1401.07 1055.48 204.45 o 1 13 0 1875.98 1991.47 72.03 o 3 13 0 31.89 49.70 47.02 o 5 13 0 1225.04 1181.63 76.41 o 7 13 0 1543.35 1603.05 103.15 o 9 13 0 1897.30 1812.86 167.27 o 11 13 0 910.29 1042.32 166.61 o 13 13 0 105.47 -32.69 219.27 o 0 14 0 60081.17 58623.59 549.74 o 2 14 0 7504.61 7294.49 122.80 o 4 14 0 5446.50 5630.09 118.86 o 6 14 0 1140.43 1231.52 99.31 o 8 14 0 8091.19 8360.48 232.69 o 10 14 0 484.81 597.70 152.20 o 12 14 0 3038.70 3146.86 275.57 o 1 15 0 1002.17 1001.83 65.54 o 3 15 0 1393.78 1273.62 73.10 o 5 15 0 8839.93 8586.58 143.19 o 7 15 0 578.72 511.08 87.19 o 9 15 0 416.81 641.34 141.83 o 11 15 0 1851.54 2298.54 267.53 o 13 15 0 1220.57 541.77 233.75 o 0 16 0 9.53 -39.96 67.41 o 2 16 0 5680.10 5015.35 117.80 o 4 16 0 8688.07 8516.51 148.60 o 6 16 0 1260.34 1106.39 96.92 o 8 16 0 594.99 514.25 146.32 o 10 16 0 1243.36 1509.01 183.09 o 12 16 0 2578.76 2353.38 310.46 o 1 17 0 5016.92 4957.44 120.70 o 3 17 0 1060.81 1145.14 77.43 o 5 17 0 2810.16 2430.48 110.31 o 7 17 0 9099.92 9161.92 248.74 o 9 17 0 334.92 498.70 144.24 o 11 17 0 352.51 129.25 155.73 o 0 18 0 7685.66 8025.37 212.93 o 2 18 0 4056.27 3893.80 165.14 o 4 18 0 5850.22 5749.25 147.31 o 6 18 0 11249.82 11536.14 238.95 o 8 18 0 457.51 451.53 121.72 o 10 18 0 425.13 379.97 138.99 o 12 18 0 1053.00 1158.35 625.46 o 1 19 0 1222.36 1289.39 78.70 o 3 19 0 2666.69 2533.39 109.85 o 5 19 0 1116.13 1319.96 126.05 o 7 19 0 1993.99 2077.54 156.63 o 9 19 0 150.63 148.01 125.92 o 11 19 0 392.11 510.32 179.92 o 0 20 0 7349.64 7071.86 229.49 o 2 20 0 2103.70 2360.25 110.54 o 4 20 0 2957.84 3178.05 245.28 o 6 20 0 5659.48 5802.87 249.47 o 8 20 0 156.86 343.79 123.57 o 10 20 0 2258.42 2161.69 213.96 o 1 21 0 7.63 149.08 82.19 o 3 21 0 1386.66 1553.49 148.40 o 5 21 0 200.31 343.29 117.16 o 7 21 0 633.65 640.67 127.56 o 9 21 0 289.59 290.17 139.38 o 11 21 0 137.80 41.52 261.13 o 0 22 0 25835.78 24887.78 464.44 o 2 22 0 16.13 12.75 83.05 o 4 22 0 18251.21 17800.37 295.64 o 6 22 0 73.94 34.42 113.49 o 8 22 0 9983.05 10317.33 299.34 o 10 22 0 75.67 -130.85 155.98 o 1 23 0 6050.36 6360.85 187.27 o 3 23 0 9.27 22.60 89.20 o 5 23 0 3.02 -91.37 108.85 o 7 23 0 3894.94 4029.57 281.94 o 9 23 0 106.00 88.67 152.30 o 0 24 0 4645.00 5142.09 270.16 o 2 24 0 117.34 26.29 98.82 o 4 24 0 6325.90 6681.03 255.05 o 6 24 0 55.81 127.97 120.17 o 8 24 0 633.05 485.28 173.46 o 10 24 0 1.03 189.73 253.52 o 1 25 0 222.15 263.30 91.85 o 3 25 0 10.07 -39.90 136.91 o 5 25 0 12.29 -86.37 115.02 o 7 25 0 89.55 145.68 150.20 o 9 25 0 215.00 224.46 167.52 o 0 26 0 881.80 1164.10 290.00 o 2 26 0 1752.07 1879.13 166.28 o 4 26 0 2852.48 2978.07 211.00 o 6 26 0 1577.35 1849.35 200.33 o 8 26 0 360.34 132.27 158.37 o 1 27 0 912.48 959.10 145.41 o 3 27 0 1934.85 1829.33 175.20 o 5 27 0 1316.91 1262.02 175.14 o 7 27 0 18.71 362.38 169.09 o 9 27 0 2018.15 1421.27 316.38 o 0 28 0 194.51 102.59 195.79 o 2 28 0 6661.97 7820.27 289.54 o 4 28 0 713.81 843.83 170.66 o 6 28 0 3018.76 3004.75 299.65 o 8 28 0 96.95 85.83 200.00 o 1 29 0 45.51 -10.07 126.51 o 3 29 0 635.33 349.16 158.94 o 5 29 0 60.63 332.28 282.47 o 7 29 0 67.10 270.07 205.46 o 0 30 0 616.48 860.36 249.78 o 2 30 0 20229.67 19067.73 518.41 o 4 30 0 532.36 563.51 229.54 o 6 30 0 12650.09 11756.27 462.31 o 1 31 0 1640.19 2028.75 256.06 o 3 31 0 349.63 334.72 192.29 o 5 31 0 1709.77 1920.34 327.77 o 0 32 0 841.14 645.99 262.75 o 2 32 0 48.91 150.24 198.58 o 4 32 0 50.74 388.55 207.63 o 1 33 0 148.79 96.53 169.46 o 3 33 0 70.57 260.62 208.83 o 0 34 0 1155.29 1396.97 313.49 o 2 34 0 10.90 -48.16 197.95 o -13 1 1 320.09 82.21 153.20 o -11 1 1 3685.27 3748.44 292.54 o -9 1 1 189.00 185.88 81.22 o -7 1 1 8062.90 8274.33 134.75 o -5 1 1 1175.24 1376.77 57.93 o -3 1 1 62747.86 61256.51 311.24 o -1 1 1 9785.57 10404.15 72.58 o 1 1 1 57079.42 58451.48 219.46 o 3 1 1 2762.07 3105.22 55.79 o 5 1 1 16277.86 14537.97 136.39 o 7 1 1 10307.52 10110.73 140.68 o 9 1 1 7314.86 7166.34 162.91 o 11 1 1 149.22 432.13 165.94 o 13 1 1 968.20 918.28 264.19 o -14 2 1 88.25 -46.58 203.33 o -12 2 1 449.99 635.04 150.99 o -10 2 1 802.50 987.57 146.11 o -8 2 1 8877.02 8519.94 147.98 o -6 2 1 34.48 -39.81 43.58 o -4 2 1 2116.16 2152.43 120.38 o -2 2 1 647.48 879.43 64.97 o 0 2 1 12642.46 11722.57 86.72 o 2 2 1 4350.69 4465.05 50.76 o 4 2 1 296.89 442.03 37.55 o 6 2 1 10092.66 9944.02 129.16 o 8 2 1 1212.84 1157.17 74.00 o 10 2 1 1788.94 2003.07 167.57 o 12 2 1 302.65 95.83 206.76 o 14 2 1 1038.64 796.37 263.99 o -13 3 1 1445.45 1115.29 190.24 o -11 3 1 123.00 93.73 127.45 o -9 3 1 1495.74 1477.99 100.58 o -7 3 1 33.47 -5.19 49.57 o -5 3 1 5316.99 5708.38 94.26 o -3 3 1 4710.59 4670.59 69.99 o 1 3 1 4170.67 3468.19 40.21 o 3 3 1 63.00 57.12 29.96 o 5 3 1 4078.50 4004.82 83.49 o 7 3 1 530.66 609.50 62.52 o 9 3 1 839.04 946.13 95.34 o 11 3 1 7.63 -38.44 150.15 o 13 3 1 18.46 109.14 223.12 o -14 4 1 2441.83 1730.13 684.68 o -12 4 1 859.16 816.89 156.00 o -10 4 1 3426.20 3335.20 171.62 o -8 4 1 2486.49 2565.88 139.55 o -6 4 1 799.88 834.56 58.47 o -4 4 1 22320.85 23517.46 172.75 o -2 4 1 14182.99 12391.16 141.40 o 0 4 1 10256.06 11887.63 106.76 o 2 4 1 4603.09 5586.24 61.15 o 4 4 1 24138.01 24027.45 194.28 o 6 4 1 18079.03 18816.40 183.94 o 8 4 1 4175.80 4240.73 149.92 o 10 4 1 2344.12 2522.03 224.30 o 12 4 1 3682.77 3743.10 271.74 o 14 4 1 1165.56 798.03 244.33 o -13 5 1 19.32 -44.60 173.36 o -11 5 1 4001.21 4246.27 323.67 o -9 5 1 33.75 -80.08 80.08 o -7 5 1 2325.10 2579.96 93.19 o -5 5 1 49.66 -37.61 37.61 o -3 5 1 7412.30 7847.34 90.42 o -1 5 1 2601.61 2988.83 81.19 o 1 5 1 9644.41 10737.94 83.42 o 3 5 1 202.03 194.07 32.49 o 5 5 1 14887.57 14983.99 150.80 o 7 5 1 2126.07 2108.14 84.29 o 9 5 1 8090.75 8762.38 204.19 o 11 5 1 54.25 228.52 162.93 o 13 5 1 2225.57 1985.43 431.46 o -14 6 1 7.42 -94.70 205.82 o -12 6 1 2219.61 2075.67 223.76 o -10 6 1 246.44 40.97 103.48 o -8 6 1 4583.59 4068.75 205.56 o -6 6 1 46.95 33.03 44.15 o -4 6 1 2219.02 1784.35 96.39 o -2 6 1 740.25 743.62 48.18 o 0 6 1 10119.49 10577.66 93.90 o 2 6 1 2043.10 2309.48 69.90 o 4 6 1 969.34 1022.67 51.77 o 6 6 1 3663.58 3585.04 114.42 o 8 6 1 393.63 307.85 66.18 o 10 6 1 2126.82 2414.63 224.99 o 12 6 1 17.10 -123.54 162.62 o 14 6 1 1097.61 1160.49 279.75 o -13 7 1 2918.01 2958.22 658.43 o -11 7 1 428.82 368.11 123.95 o -9 7 1 7358.55 8061.97 200.38 o -7 7 1 3744.70 3768.49 272.05 o -5 7 1 19027.70 18192.88 179.68 o -3 7 1 1152.22 1387.97 52.14 o -1 7 1 77800.16 76629.69 500.32 o 1 7 1 49262.61 50511.56 250.84 o 3 7 1 10743.38 9083.63 95.77 o 5 7 1 209.82 286.51 46.75 o 7 7 1 32035.61 30744.45 261.95 o 9 7 1 13332.66 13301.91 267.56 o 11 7 1 2122.96 2117.31 223.81 o 13 7 1 124.45 -60.08 179.95 o -14 8 1 2192.00 1604.88 294.32 o -12 8 1 1184.51 1423.75 208.67 o -10 8 1 8647.48 8732.17 247.76 o -8 8 1 2110.15 2193.55 110.01 o -6 8 1 1574.48 1483.65 76.68 o -4 8 1 23815.24 23336.62 195.99 o -2 8 1 13686.52 12574.31 118.75 o 0 8 1 6412.78 5879.72 83.32 o 2 8 1 14752.94 14105.26 121.85 o 4 8 1 35939.73 34694.24 229.34 o 6 8 1 11235.55 10516.73 147.26 o 8 8 1 4925.75 5493.53 146.18 o 10 8 1 6091.23 5701.65 238.62 o 12 8 1 6908.68 6295.80 627.45 o 14 8 1 729.69 439.30 255.30 o -13 9 1 1384.44 1488.38 342.70 o -11 9 1 2675.76 2479.67 178.71 o -9 9 1 5051.15 5307.59 180.77 o -7 9 1 120.62 152.69 56.74 o -5 9 1 7749.00 7426.03 125.80 o -3 9 1 18070.89 17241.61 153.16 o -1 9 1 5535.44 4445.16 98.16 o 1 9 1 8678.50 8915.48 104.10 o 3 9 1 8537.76 8097.02 132.76 o 5 9 1 2640.25 2733.74 98.94 o 7 9 1 2821.36 2703.96 96.58 o 9 9 1 93.06 -105.01 105.01 o 11 9 1 3321.47 3147.42 248.79 o 13 9 1 148.52 281.33 189.35 o -12 10 1 124.59 17.15 167.69 o -10 10 1 3638.00 3778.91 229.33 o -8 10 1 91.29 75.15 79.83 o -6 10 1 2169.06 2017.73 81.24 o -4 10 1 30.55 70.90 40.10 o -2 10 1 4863.64 4266.37 88.48 o 0 10 1 534.33 579.16 45.48 o 2 10 1 12752.59 13454.68 117.63 o 4 10 1 2600.18 2678.57 82.88 o 6 10 1 34.31 67.59 53.41 o 8 10 1 2452.91 2530.79 147.61 o 10 10 1 1217.79 1231.67 158.86 o 12 10 1 2385.25 2381.04 248.66 o -13 11 1 679.65 737.81 195.94 o -11 11 1 656.16 525.49 133.90 o -9 11 1 200.45 179.09 105.01 o -7 11 1 3585.02 3565.87 152.19 o -5 11 1 431.39 515.92 55.93 o -3 11 1 4882.90 4640.03 94.78 o -1 11 1 892.65 972.71 77.61 o 1 11 1 8319.93 8903.21 108.23 o 3 11 1 780.27 846.79 54.46 o 5 11 1 4535.00 4302.82 100.56 o 7 11 1 917.79 943.51 76.02 o 9 11 1 217.94 298.96 123.12 o 11 11 1 37.27 110.77 172.62 o 13 11 1 58.41 -14.86 172.85 o -12 12 1 761.14 809.88 198.35 o -10 12 1 115.88 3.39 111.43 o -8 12 1 5877.59 5910.62 179.69 o -6 12 1 157.46 176.06 55.65 o -4 12 1 3446.97 3337.03 97.84 o -2 12 1 1470.66 1432.51 62.30 o 0 12 1 8447.22 8747.73 116.29 o 2 12 1 4205.36 4616.19 90.41 o 4 12 1 438.33 429.30 53.70 o 6 12 1 1363.95 1467.01 73.45 o 8 12 1 8.64 1.51 90.56 o 10 12 1 1276.85 1032.50 155.68 o 12 12 1 161.28 178.88 181.03 o -13 13 1 2184.01 1804.13 245.43 o -11 13 1 44.26 201.47 161.57 o -9 13 1 1769.18 1871.00 148.50 o -7 13 1 140.39 76.95 79.22 o -5 13 1 13599.46 13402.77 152.62 o -3 13 1 1436.50 1322.28 65.96 o -1 13 1 11288.70 11824.12 160.26 o 1 13 1 131.73 127.01 41.22 o 3 13 1 28570.39 29918.56 229.14 o 5 13 1 224.29 103.21 59.17 o 7 13 1 6948.67 6902.43 205.19 o 9 13 1 81.18 -56.33 118.91 o 11 13 1 4412.49 3789.50 289.19 o 13 13 1 2.60 -223.58 223.58 o -12 14 1 942.30 731.58 197.49 o -10 14 1 7884.84 8389.63 302.97 o -8 14 1 5653.58 5887.87 249.55 o -6 14 1 15083.48 15410.87 184.49 o -4 14 1 4451.86 4627.77 141.86 o -2 14 1 24272.59 22978.42 206.51 o 0 14 1 14320.51 14101.42 157.81 o 2 14 1 31486.25 30561.26 233.41 o 4 14 1 15158.49 14906.85 168.58 o 6 14 1 13657.82 13828.76 188.52 o 8 14 1 14310.55 14233.24 287.43 o 10 14 1 5617.23 5293.61 262.84 o 12 14 1 6427.95 5239.66 641.58 o -13 15 1 1083.28 947.33 225.54 o -11 15 1 2104.30 2250.83 238.24 o -9 15 1 2416.23 2439.48 167.28 o -7 15 1 3549.02 3965.36 146.77 o -5 15 1 6794.71 6773.67 137.71 o -3 15 1 10600.98 10320.76 147.86 o -1 15 1 16527.47 15656.95 170.89 o 1 15 1 13001.61 12151.72 145.81 o 3 15 1 2466.16 2617.40 94.28 o 5 15 1 6431.66 6155.85 128.90 o 7 15 1 4497.36 4690.73 200.99 o 9 15 1 4525.02 4657.99 238.11 o 11 15 1 330.49 307.49 189.84 o -12 16 1 4317.95 4589.27 750.31 o -10 16 1 475.54 388.80 167.64 o -8 16 1 11731.82 11746.16 251.06 o -6 16 1 781.56 884.65 116.16 o -4 16 1 20331.18 19347.67 210.88 o -2 16 1 6989.72 6708.57 127.63 o 0 16 1 16443.43 15589.02 177.96 o 2 16 1 3221.70 3337.28 103.91 o 4 16 1 8295.75 8492.85 149.17 o 6 16 1 21849.94 21960.14 301.80 o 8 16 1 2452.38 2412.68 157.83 o 10 16 1 2902.32 2951.03 459.54 o 12 16 1 1773.15 1833.39 323.16 o -11 17 1 1374.32 1405.52 210.27 o -9 17 1 14.87 -50.77 126.41 o -7 17 1 2889.68 3347.27 174.87 o -5 17 1 54.87 98.44 70.42 o -3 17 1 1193.74 1320.02 99.06 o -1 17 1 1689.39 1857.32 84.24 o 1 17 1 6560.90 6289.04 120.64 o 3 17 1 0.04 -11.54 53.87 o 5 17 1 4347.68 4613.08 152.77 o 7 17 1 1991.29 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