#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/50/14/1501469.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_1501469 _cell_angle_alpha 90.000 _cell_angle_beta 106.540 _cell_angle_gamma 90.000 _cell_length_a 11.4320 _cell_length_b 6.9270 _cell_length_c 21.2890 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 1.0878 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu(BN2C)(H2O)5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.59 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 14379.65 10890.21 30.06 o 2 0 0 81.39 97.28 2.84 o 3 0 0 2037.22 2016.21 19.62 o 4 0 0 3020.85 3075.55 10.39 o 5 0 0 1268.32 1687.35 18.58 o 6 0 0 2881.90 3249.30 17.68 o 7 0 0 3610.62 3931.12 15.62 o 8 0 0 30.62 26.12 1.01 o 9 0 0 274.16 319.98 4.56 o 10 0 0 1113.57 987.63 11.37 o 1 1 0 2930.74 2748.17 122.74 o 2 1 0 978.33 945.29 30.96 o 3 1 0 5498.07 5476.14 107.18 o 4 1 0 3000.51 2831.59 85.14 o 5 1 0 1848.10 1881.87 68.74 o 6 1 0 11283.05 11642.96 449.57 o 7 1 0 4130.98 4224.46 154.73 o 8 1 0 463.31 396.85 16.46 o 9 1 0 213.83 252.85 22.80 o 0 2 0 9455.12 9259.38 233.26 o 1 2 0 8147.16 8174.39 340.46 o 2 2 0 26.62 32.40 1.34 o 3 2 0 27.70 22.16 0.67 o 4 2 0 2406.87 2465.43 90.16 o 5 2 0 1402.04 1679.58 83.66 o 6 2 0 3.01 48.76 16.09 o 7 2 0 1049.77 1049.12 47.93 o 8 2 0 524.27 527.20 29.62 o 9 2 0 1136.42 1019.79 93.89 o 1 3 0 1300.18 1464.78 40.48 o 2 3 0 7.71 9.60 0.51 o 3 3 0 33.38 36.10 0.79 o 4 3 0 916.09 894.11 52.26 o 5 3 0 1871.87 2122.16 128.68 o 6 3 0 823.96 802.98 52.89 o 7 3 0 462.16 455.50 22.68 o 8 3 0 242.93 296.98 60.52 o 0 4 0 830.27 921.71 7.92 o 1 4 0 633.19 624.29 4.95 o 2 4 0 1143.08 1345.54 31.95 o 3 4 0 184.99 202.76 8.80 o 4 4 0 1538.81 1623.43 63.39 o 5 4 0 0.04 1.43 1.48 o 6 4 0 131.42 127.97 9.93 o 7 4 0 325.16 301.48 38.30 o 1 5 0 29.62 29.35 2.65 o 2 5 0 32.48 31.24 0.80 o 3 5 0 130.23 146.91 4.82 o 4 5 0 120.62 118.61 4.21 o 5 5 0 148.53 132.52 13.27 o 6 5 0 271.32 254.68 47.68 o 0 6 0 202.21 234.61 4.02 o 1 6 0 433.46 460.37 7.25 o 2 6 0 136.12 154.32 12.04 o 3 6 0 46.27 51.99 3.46 o -10 1 1 1.00 -2.00 2.00 o -9 1 1 84.62 90.26 3.04 o -8 1 1 3.21 3.25 1.20 o -7 1 1 619.62 710.40 22.30 o -6 1 1 486.89 553.90 20.30 o -5 1 1 840.32 1031.75 28.06 o -4 1 1 7.25 17.06 0.51 o -3 1 1 6323.02 6049.22 104.38 o -2 1 1 15.69 23.12 0.64 o -1 1 1 1104.13 1067.50 18.40 o 0 1 1 82.94 108.31 1.27 o 1 1 1 5236.42 5234.00 67.65 o 2 1 1 2952.12 3272.32 59.13 o 3 1 1 173.65 169.78 5.40 o 4 1 1 35.62 34.75 0.81 o 5 1 1 350.36 402.54 17.32 o 6 1 1 409.54 479.82 24.29 o 7 1 1 470.65 475.76 22.29 o 8 1 1 153.22 161.40 7.99 o 9 1 1 473.41 428.29 27.82 o -9 2 1 3.20 4.17 1.19 o -8 2 1 1532.52 1537.15 78.53 o -7 2 1 619.25 617.19 35.82 o -6 2 1 42.20 37.29 10.71 o -5 2 1 5212.38 5512.81 325.19 o -4 2 1 1947.22 2022.12 96.79 o -3 2 1 1.23 3.02 0.91 o -2 2 1 1213.72 1056.30 34.86 o -1 2 1 87374.30 42941.91 956.42 o 0 2 1 8172.77 7771.38 117.90 o 1 2 1 2021.00 2830.32 136.94 o 2 2 1 569.49 565.30 35.71 o 3 2 1 2467.24 2356.98 139.54 o 4 2 1 1816.40 1915.78 97.99 o 5 2 1 3839.39 3834.73 208.64 o 6 2 1 714.74 803.71 45.05 o 7 2 1 85.93 98.83 6.27 o 8 2 1 8.97 8.95 0.96 o 9 2 1 42.82 38.97 6.02 o -8 3 1 991.88 960.40 90.00 o -7 3 1 3907.64 3790.06 257.88 o -6 3 1 1365.09 1456.32 108.06 o -5 3 1 549.30 427.41 30.59 o -4 3 1 7536.29 7203.33 59.54 o -3 3 1 3400.54 3087.65 48.61 o -2 3 1 6503.41 6367.46 55.18 o -1 3 1 3746.91 3865.48 35.97 o 0 3 1 1445.11 1606.30 15.76 o 1 3 1 1421.63 1391.91 21.82 o 2 3 1 3009.44 3227.42 57.43 o 3 3 1 203.91 185.41 8.29 o 4 3 1 1406.41 1453.23 76.13 o 5 3 1 981.70 1089.97 44.29 o 6 3 1 778.74 792.39 52.73 o 7 3 1 1942.44 1897.83 112.07 o 8 3 1 1225.61 1169.94 121.85 o -7 4 1 241.30 276.29 35.78 o -6 4 1 1195.69 1179.68 99.30 o -5 4 1 0.74 0.48 1.08 o -4 4 1 290.81 290.89 6.01 o -3 4 1 281.83 324.63 4.32 o -2 4 1 3080.04 3197.87 26.83 o -1 4 1 586.38 606.03 3.60 o 0 4 1 289.27 290.81 9.06 o 1 4 1 414.46 412.97 4.93 o 2 4 1 295.15 287.03 7.10 o 3 4 1 4119.32 4216.67 184.42 o 4 4 1 2845.09 2820.50 143.25 o 5 4 1 1281.14 1095.40 64.47 o 6 4 1 634.71 651.08 50.61 o 7 4 1 61.78 47.79 7.92 o -6 5 1 563.89 530.63 73.70 o -5 5 1 230.91 210.77 19.72 o -4 5 1 397.91 374.57 6.66 o -3 5 1 1068.51 1076.10 19.71 o -2 5 1 545.81 568.36 4.02 o -1 5 1 538.49 535.74 4.10 o 0 5 1 197.56 213.96 2.56 o 1 5 1 200.54 240.83 2.66 o 2 5 1 290.31 257.09 8.67 o 3 5 1 156.42 170.55 3.86 o 4 5 1 387.92 389.20 22.25 o 5 5 1 46.05 50.06 5.21 o 6 5 1 55.00 66.30 8.10 o -3 6 1 376.04 297.84 4.28 o -2 6 1 166.58 155.68 3.41 o -1 6 1 27.26 26.64 0.75 o 0 6 1 237.05 257.08 6.02 o 1 6 1 182.72 189.00 3.72 o 2 6 1 23.24 22.68 1.04 o 3 6 1 682.82 612.79 36.54 o -10 0 2 105.61 97.63 4.17 o -9 0 2 710.11 740.88 8.15 o -8 0 2 2115.33 2193.41 11.53 o -7 0 2 830.41 728.05 9.24 o -6 0 2 20290.01 19753.91 84.84 o -5 0 2 22974.90 20735.26 159.06 o -4 0 2 12.61 11.49 0.67 o -3 0 2 5181.86 4063.77 37.02 o -2 0 2 2052.38 1724.92 3.91 o -1 0 2 609.97 472.17 2.94 o 0 0 2 6597.07 5664.33 15.89 o 1 0 2 3148.42 3275.66 10.57 o 2 0 2 5600.45 6099.77 23.27 o 3 0 2 4535.12 4547.39 46.54 o 4 0 2 9671.32 9833.87 88.77 o 5 0 2 18.97 10.45 0.77 o 6 0 2 6568.53 6718.35 54.32 o 7 0 2 625.39 674.65 6.10 o 8 0 2 4716.15 4447.18 25.59 o 9 0 2 1254.72 1148.96 12.32 o -10 1 2 176.58 188.82 16.83 o -9 1 2 1.55 6.17 2.40 o -8 1 2 37.40 67.22 8.69 o -7 1 2 541.90 526.90 20.30 o -6 1 2 1119.74 1374.44 49.73 o -5 1 2 104.38 140.71 14.39 o -4 1 2 6771.18 6177.11 105.20 o -3 1 2 3999.15 3767.98 67.03 o -2 1 2 5747.87 4718.18 63.21 o -1 1 2 11690.79 9321.16 302.45 o 0 1 2 23782.88 16163.15 375.57 o 1 1 2 9597.95 9851.53 86.66 o 2 1 2 6400.65 6948.48 63.62 o 3 1 2 50.23 52.30 1.55 o 4 1 2 997.61 1143.48 44.23 o 5 1 2 2964.13 3468.54 152.87 o 6 1 2 716.99 726.42 33.07 o 7 1 2 2794.86 2872.42 134.66 o 8 1 2 291.54 247.72 8.80 o 9 1 2 399.58 435.53 30.00 o -9 2 2 5.49 8.94 3.13 o -8 2 2 100.31 112.57 3.69 o -7 2 2 5941.26 5845.88 269.37 o -6 2 2 1166.10 1136.32 67.73 o -5 2 2 5139.66 5120.02 285.71 o -4 2 2 9.30 9.69 0.60 o -3 2 2 171.08 182.76 7.94 o -2 2 2 4526.49 4433.76 56.37 o -1 2 2 39183.91 27472.57 822.41 o 0 2 2 0.59 8.40 1.41 o 1 2 2 643.67 782.71 43.91 o 2 2 2 672.99 718.68 25.05 o 3 2 2 3.26 8.22 0.75 o 4 2 2 815.94 688.52 27.16 o 5 2 2 1962.15 2084.38 84.42 o 6 2 2 526.19 577.95 37.64 o 7 2 2 31.57 35.71 0.88 o 8 2 2 20.57 27.98 5.21 o 9 2 2 34.40 49.93 17.87 o -9 3 2 785.58 744.17 88.11 o -8 3 2 37.32 34.38 4.60 o -7 3 2 109.95 100.41 3.13 o -6 3 2 240.74 224.15 12.30 o -5 3 2 603.74 590.47 36.24 o -4 3 2 512.37 528.89 7.99 o -3 3 2 51.94 50.30 0.90 o -2 3 2 13.83 14.75 0.89 o -1 3 2 2079.52 2120.09 27.77 o 0 3 2 13.94 17.72 1.34 o 1 3 2 1893.02 1989.70 14.38 o 2 3 2 485.42 468.07 8.58 o 3 3 2 261.22 265.43 22.15 o 4 3 2 696.24 834.59 58.18 o 5 3 2 1799.67 1729.10 113.90 o 6 3 2 0.93 4.82 1.20 o 7 3 2 205.21 210.14 16.01 o 8 3 2 55.09 44.56 4.36 o -8 4 2 292.54 247.26 37.30 o -7 4 2 42.20 35.43 7.30 o -6 4 2 35.79 42.50 1.67 o -5 4 2 421.85 469.14 14.07 o -4 4 2 460.91 421.57 10.36 o -3 4 2 437.04 444.82 9.25 o -2 4 2 6468.66 6137.97 68.94 o -1 4 2 395.57 512.57 3.33 o 0 4 2 713.14 928.24 9.86 o 1 4 2 2.26 39.12 19.50 o 2 4 2 96.81 117.36 2.28 o 3 4 2 368.25 408.99 20.97 o 4 4 2 828.58 843.09 62.95 o 5 4 2 519.98 498.28 20.63 o 6 4 2 185.83 172.92 14.75 o 7 4 2 24.24 22.41 2.70 o -6 5 2 18.20 16.62 2.27 o -5 5 2 85.22 75.40 4.98 o -4 5 2 56.55 71.42 1.68 o -3 5 2 737.47 734.63 7.85 o -2 5 2 392.20 389.38 4.04 o -1 5 2 148.28 165.73 2.31 o 0 5 2 75.16 89.53 2.18 o 1 5 2 470.79 512.65 3.86 o 2 5 2 641.80 704.48 10.47 o 3 5 2 57.51 56.82 2.57 o 4 5 2 674.76 620.15 49.91 o 5 5 2 6.68 34.32 16.78 o -3 6 2 270.70 195.05 3.65 o -2 6 2 1.39 7.77 0.73 o -1 6 2 317.91 300.98 9.91 o 0 6 2 233.98 258.26 4.36 o 1 6 2 20.02 23.80 0.94 o 2 6 2 786.70 765.55 6.89 o -10 1 3 727.88 687.04 59.39 o -9 1 3 929.67 983.74 39.08 o -8 1 3 1878.10 1902.51 61.79 o -7 1 3 2210.21 2211.96 73.31 o -6 1 3 1383.85 1328.49 15.88 o -5 1 3 4192.53 4483.69 66.96 o -4 1 3 4.99 8.27 0.46 o -3 1 3 249.45 293.50 4.18 o -2 1 3 181.14 176.53 2.67 o -1 1 3 3495.17 3205.67 87.55 o 0 1 3 1722.30 1877.06 49.83 o 1 1 3 28.76 12.62 0.89 o 2 1 3 401.50 458.28 10.64 o 3 1 3 121.34 164.79 5.14 o 4 1 3 189.29 224.91 6.28 o 5 1 3 124.58 142.03 5.91 o 6 1 3 273.70 345.72 15.60 o 7 1 3 435.89 446.22 27.53 o 8 1 3 445.73 409.28 14.45 o 9 1 3 1.91 13.24 11.04 o -9 2 3 725.99 688.45 59.39 o -8 2 3 39.64 37.33 1.98 o -7 2 3 607.03 617.21 28.94 o -6 2 3 6584.83 6677.54 280.37 o -5 2 3 2118.01 2038.72 108.39 o -4 2 3 3729.62 3335.19 76.37 o -3 2 3 148.09 152.11 3.76 o -2 2 3 5928.66 5351.21 125.81 o -1 2 3 12031.61 10839.17 171.45 o 0 2 3 923.55 1006.89 30.13 o 1 2 3 125.09 164.03 7.46 o 2 2 3 119.22 161.25 6.84 o 3 2 3 2947.81 3201.05 95.64 o 4 2 3 581.28 719.58 24.41 o 5 2 3 673.60 575.95 26.75 o 6 2 3 1579.60 1537.72 82.16 o 7 2 3 2623.79 2571.07 181.09 o 8 2 3 1723.97 1665.69 175.51 o -9 3 3 98.39 138.26 16.11 o -8 3 3 3141.52 3159.46 256.28 o -7 3 3 690.24 686.18 44.11 o -6 3 3 332.82 279.57 19.32 o -5 3 3 69.56 54.49 1.17 o -4 3 3 351.72 347.21 6.33 o -3 3 3 1444.84 1328.09 9.94 o -2 3 3 2045.58 2243.21 11.01 o -1 3 3 3755.42 3788.11 21.58 o 0 3 3 1337.87 1332.80 33.53 o 1 3 3 11406.81 10769.65 59.94 o 2 3 3 9484.00 9320.17 199.96 o 3 3 3 460.01 484.89 19.83 o 4 3 3 3023.55 3494.77 136.68 o 5 3 3 930.94 969.70 47.22 o 6 3 3 25.27 39.16 2.44 o 7 3 3 12.67 16.73 1.05 o 8 3 3 0.44 28.25 13.79 o -8 4 3 2100.93 1971.80 303.43 o -7 4 3 1150.46 1125.20 159.53 o -6 4 3 792.05 760.89 41.52 o -5 4 3 1841.22 1818.68 65.66 o -4 4 3 531.02 541.88 7.69 o -3 4 3 840.86 857.04 3.17 o -2 4 3 21785.34 18491.63 612.43 o -1 4 3 316.49 329.12 9.10 o 0 4 3 109.29 98.55 1.68 o 1 4 3 40.80 48.28 1.30 o 2 4 3 62.07 154.19 51.94 o 3 4 3 736.48 657.71 39.06 o 4 4 3 443.95 472.26 19.59 o 5 4 3 2792.32 2663.58 177.48 o 6 4 3 409.01 410.92 49.86 o 7 4 3 839.26 797.26 113.18 o -6 5 3 241.01 231.14 17.20 o -5 5 3 262.40 270.60 15.21 o -4 5 3 58.49 62.88 1.16 o -3 5 3 98.27 98.36 1.69 o -2 5 3 175.15 194.25 2.46 o -1 5 3 101.01 114.15 2.00 o 0 5 3 12.93 13.79 0.78 o 1 5 3 440.18 450.75 3.66 o 2 5 3 757.46 776.90 19.57 o 3 5 3 476.84 489.25 38.06 o 4 5 3 118.60 121.93 14.12 o 5 5 3 214.37 174.91 22.23 o -3 6 3 2434.54 1973.80 40.10 o -2 6 3 1055.17 939.34 44.36 o -1 6 3 1.11 1.72 1.73 o 0 6 3 92.01 99.93 4.03 o 1 6 3 13.30 12.51 0.95 o 2 6 3 0.52 1.12 1.77 o -10 0 4 745.32 650.27 9.38 o -9 0 4 3.40 3.84 1.74 o -8 0 4 2513.38 2359.75 16.68 o -7 0 4 1791.14 1817.36 9.28 o -6 0 4 460.84 461.87 6.49 o -5 0 4 11727.09 10458.92 169.44 o -4 0 4 998.21 858.03 4.26 o -3 0 4 5741.67 4778.75 13.51 o -2 0 4 19049.43 13467.28 37.97 o -1 0 4 1482.25 1255.80 4.42 o 0 0 4 1375.49 1216.95 5.50 o 1 0 4 5261.45 5496.70 22.32 o 2 0 4 4253.65 5522.20 15.89 o 3 0 4 5407.53 6349.06 35.40 o 4 0 4 2568.48 3492.74 40.52 o 5 0 4 3555.91 4233.55 60.19 o 6 0 4 4901.54 4902.68 27.16 o 7 0 4 2180.32 2262.19 11.66 o 8 0 4 3187.10 3056.38 14.81 o 9 0 4 3866.47 3203.84 22.09 o -10 1 4 89.08 106.35 3.37 o -9 1 4 5313.87 5236.56 190.86 o -8 1 4 2589.92 2600.55 108.07 o -7 1 4 1336.26 1168.33 31.18 o -6 1 4 6863.54 6846.41 146.33 o -5 1 4 3586.95 3600.58 77.51 o -4 1 4 630.96 552.36 5.67 o -3 1 4 2667.63 2245.83 46.68 o -2 1 4 73.61 92.41 3.80 o -1 1 4 33.62 27.54 1.56 o 0 1 4 271.83 263.89 4.90 o 1 1 4 8784.03 8926.84 254.80 o 2 1 4 988.43 853.68 18.62 o 3 1 4 489.00 665.13 6.79 o 4 1 4 79.50 46.55 2.20 o 5 1 4 2154.37 1980.18 66.10 o 6 1 4 3099.59 3175.37 114.31 o 7 1 4 133.33 119.14 4.77 o 8 1 4 2.31 3.18 1.45 o 9 1 4 2.73 3.87 1.78 o -9 2 4 13.53 21.22 7.06 o -8 2 4 34.46 47.65 2.75 o -7 2 4 971.38 1022.50 49.58 o -6 2 4 297.59 265.05 16.98 o -5 2 4 3188.20 2969.11 103.38 o -4 2 4 110.61 120.90 7.05 o -3 2 4 2377.18 2282.58 22.49 o -2 2 4 51.39 35.54 0.77 o -1 2 4 206.63 222.59 2.63 o 0 2 4 11.33 4.76 0.53 o 1 2 4 2490.70 2588.48 108.88 o 2 2 4 91.58 161.50 13.82 o 3 2 4 866.21 1003.99 36.53 o 4 2 4 1221.56 1347.21 53.91 o 5 2 4 36.86 44.15 1.39 o 6 2 4 1242.94 1334.71 66.26 o 7 2 4 188.33 190.93 12.22 o 8 2 4 314.92 347.63 35.03 o -9 3 4 0.38 1.82 1.75 o -8 3 4 2.66 6.11 1.02 o -7 3 4 122.76 125.88 2.86 o -6 3 4 92.52 111.46 4.39 o -5 3 4 37.72 34.27 9.29 o -4 3 4 706.14 793.47 6.08 o -3 3 4 56.05 61.79 1.46 o -2 3 4 583.29 578.70 7.74 o -1 3 4 5897.77 6206.89 53.98 o 0 3 4 58.60 70.26 3.05 o 1 3 4 1086.58 1060.81 33.66 o 2 3 4 1345.35 1395.31 52.31 o 3 3 4 597.78 681.12 27.17 o 4 3 4 431.15 423.11 22.94 o 5 3 4 778.64 754.37 39.79 o 6 3 4 104.11 99.92 6.65 o 7 3 4 58.64 63.71 8.63 o 8 3 4 566.95 593.96 9.19 o -8 4 4 168.21 167.61 21.14 o -7 4 4 31.32 34.67 1.17 o -6 4 4 26.58 26.31 1.87 o -5 4 4 40.09 45.84 1.61 o -4 4 4 562.23 561.61 6.84 o -3 4 4 27.57 26.53 0.67 o -2 4 4 1913.04 2035.11 16.88 o -1 4 4 345.56 337.64 8.24 o 0 4 4 39.01 39.08 2.04 o 1 4 4 100.83 116.01 4.32 o 2 4 4 22.67 38.42 1.84 o 3 4 4 943.49 927.21 30.83 o 4 4 4 79.82 85.29 2.63 o 5 4 4 0.02 2.43 1.19 o 6 4 4 60.45 62.04 2.01 o -6 5 4 21.98 25.66 5.17 o -5 5 4 70.36 73.68 2.07 o -4 5 4 151.33 164.02 2.29 o -3 5 4 530.32 513.59 3.79 o -2 5 4 104.16 105.81 2.45 o -1 5 4 175.98 183.37 2.39 o 0 5 4 290.10 289.71 3.01 o 1 5 4 381.92 433.42 8.39 o 2 5 4 919.21 932.24 7.62 o 3 5 4 1041.40 1080.34 78.96 o 4 5 4 872.47 816.65 113.61 o 5 5 4 77.38 60.96 9.57 o -3 6 4 3186.48 2608.67 58.34 o -2 6 4 281.53 299.33 4.32 o -1 6 4 48.74 56.97 1.64 o 0 6 4 354.98 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