#------------------------------------------------------------------------------ #$Date: 2016-04-06 13:46:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181860 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500018.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_3500018 _publ_author_name 'Thierry Maris' _publ_contact_author_email thierry.maris@umontreal.ca _publ_contact_author_name 'Thierry Maris' _publ_contact_author_phone '+1 514 340 4711 2579' _cell_angle_alpha 90.000 _cell_angle_beta 93.181 _cell_angle_gamma 90.000 _cell_length_a 7.5336 _cell_length_b 3.9605 _cell_length_c 22.3029 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8188 _cod_data_source_file cnphbr.fcf _cod_data_source_block cnphbr #BEGIN Tags that were not found in dictionaries: _shelx_title 'cnphbr in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 870.43 813.67 15.69 o 4 0 0 496.09 524.08 12.21 o 6 0 0 7695.96 7441.57 134.65 o 8 0 0 792.21 819.19 17.37 o 1 1 0 0.30 2.42 0.40 o 2 1 0 9306.71 8720.57 147.31 o 3 1 0 1.65 0.83 0.63 o 4 1 0 3593.13 3286.62 56.69 o 5 1 0 406.86 388.36 5.50 o 6 1 0 736.20 746.78 9.85 o 7 1 0 105.32 114.24 2.45 o 8 1 0 1276.65 1271.52 21.39 o 0 2 0 5214.22 5543.89 171.17 o 1 2 0 19.66 25.94 1.09 o 2 2 0 863.90 781.79 8.84 o 3 2 0 403.21 366.55 3.79 o 4 2 0 172.04 142.24 2.16 o 5 2 0 77.32 76.02 1.66 o 6 2 0 1668.03 1726.46 29.12 o 7 2 0 75.41 81.80 2.28 o 8 2 0 377.49 357.08 6.87 o 1 3 0 213.97 219.44 2.35 o 2 3 0 2035.80 2046.05 19.80 o 3 3 0 5.62 9.46 0.68 o 4 3 0 1525.77 1540.52 21.64 o 5 3 0 197.61 195.26 3.98 o 6 3 0 1.96 6.60 0.98 o 7 3 0 15.34 20.54 1.32 o 0 4 0 574.87 603.97 10.75 o 1 4 0 16.52 20.41 1.00 o 2 4 0 368.88 351.74 5.08 o 3 4 0 139.72 139.67 2.69 o 4 4 0 100.62 91.92 2.36 o 5 4 0 31.33 26.14 1.56 o -9 0 1 285.06 286.43 8.37 o -7 0 1 434.13 480.56 14.09 o -5 0 1 967.88 988.29 16.56 o -3 0 1 3245.87 3169.96 65.30 o -1 0 1 852.76 870.97 16.76 o 1 0 1 746.98 694.47 14.77 o 3 0 1 10245.81 10209.16 194.28 o 5 0 1 1762.90 1690.38 29.40 o 7 0 1 55.71 57.16 2.86 o 9 0 1 1307.24 1239.92 33.53 o -9 1 1 1.70 9.60 3.47 o -8 1 1 5.24 9.68 0.84 o -7 1 1 617.18 650.31 10.50 o -6 1 1 12.85 17.39 0.90 o -5 1 1 6246.99 5943.38 81.73 o -4 1 1 12.16 22.73 0.90 o -3 1 1 7.46 25.32 1.13 o -2 1 1 1205.61 1192.03 19.82 o -1 1 1 2464.60 2383.59 42.81 o 0 1 1 1379.04 1363.53 28.24 o 1 1 1 16555.49 14986.99 395.42 o 2 1 1 705.28 755.05 11.79 o 3 1 1 312.26 289.91 5.04 o 4 1 1 739.37 725.69 13.43 o 5 1 1 1348.48 1298.92 15.85 o 6 1 1 468.06 459.06 6.64 o 7 1 1 2236.59 2345.94 34.62 o 8 1 1 3.37 4.80 0.69 o -8 2 1 51.70 50.29 1.50 o -7 2 1 523.84 563.93 9.09 o -6 2 1 58.30 74.38 2.41 o -5 2 1 369.06 394.40 5.51 o -4 2 1 327.15 315.61 4.09 o -3 2 1 8251.51 7630.09 73.12 o -2 2 1 129.31 132.74 1.51 o -1 2 1 2527.98 2621.65 50.78 o 0 2 1 661.10 691.18 14.31 o 1 2 1 257.00 261.06 5.88 o 2 2 1 75.38 67.17 1.26 o 3 2 1 5645.04 5145.28 55.47 o 4 2 1 0.12 1.97 0.47 o 5 2 1 2169.37 2089.01 26.16 o 6 2 1 56.58 62.66 2.15 o 7 2 1 15.20 21.90 1.29 o 8 2 1 20.71 24.37 1.33 o -7 3 1 870.68 781.86 16.09 o -6 3 1 9.68 9.20 0.97 o -5 3 1 1095.01 1149.32 19.21 o -4 3 1 174.85 181.74 3.25 o -3 3 1 18.61 21.70 1.00 o -2 3 1 185.39 191.98 2.35 o -1 3 1 2300.11 2392.48 21.66 o 0 3 1 121.55 123.60 1.49 o 1 3 1 2165.83 2153.52 18.93 o 2 3 1 363.20 362.58 3.97 o 3 3 1 580.22 576.93 6.85 o 4 3 1 71.94 77.12 1.99 o 5 3 1 746.82 734.36 12.60 o 6 3 1 83.67 84.48 2.50 o 7 3 1 703.23 667.01 15.55 o -5 4 1 122.61 113.41 3.68 o -4 4 1 32.06 29.82 1.34 o -3 4 1 1207.12 1136.11 17.11 o -2 4 1 5.47 7.73 0.78 o -1 4 1 869.96 842.23 11.18 o 0 4 1 417.18 396.64 5.29 o 1 4 1 144.85 139.23 2.33 o 2 4 1 102.87 107.80 2.07 o 3 4 1 889.23 820.12 12.41 o 4 4 1 19.21 17.16 1.15 o 5 4 1 431.22 378.78 10.40 o -8 0 2 111.76 112.03 3.62 o -6 0 2 4066.37 3942.17 73.53 o -4 0 2 7465.48 7418.71 152.23 o -2 0 2 1087.99 1179.36 23.49 o 0 0 2 3989.42 3328.06 56.85 o 2 0 2 17997.17 15429.72 550.06 o 4 0 2 64.02 83.89 2.43 o 6 0 2 272.67 290.68 6.11 o 8 0 2 1872.40 1873.90 38.44 o -8 1 2 1403.95 1442.99 24.31 o -7 1 2 282.53 295.91 5.02 o -6 1 2 242.32 256.49 4.03 o -5 1 2 52.20 59.49 1.41 o -4 1 2 2211.07 2075.66 39.82 o -3 1 2 46.52 55.92 1.37 o -2 1 2 9471.41 9017.77 147.93 o -1 1 2 3915.24 4082.08 81.70 o 0 1 2 4636.73 4662.06 105.53 o 1 1 2 635.56 716.80 12.23 o 2 1 2 1846.40 1769.24 26.83 o 3 1 2 646.10 738.84 12.22 o 4 1 2 7364.10 6535.39 87.06 o 5 1 2 63.66 56.95 1.23 o 6 1 2 1026.51 992.05 13.17 o 7 1 2 0.30 4.33 0.70 o 8 1 2 16.86 30.67 1.36 o -8 2 2 81.61 83.36 2.39 o -7 2 2 33.46 38.34 1.55 o -6 2 2 1610.15 1630.96 27.47 o -5 2 2 14.36 18.64 0.93 o -4 2 2 2271.77 2150.71 23.47 o -3 2 2 9.26 11.60 0.45 o -2 2 2 0.09 3.82 0.45 o -1 2 2 63.27 57.01 1.58 o 0 2 2 6616.33 6589.88 123.87 o 1 2 2 8.14 8.49 0.69 o 2 2 2 4740.48 4409.55 52.95 o 3 2 2 42.06 40.57 0.97 o 4 2 2 22.43 26.40 0.98 o 5 2 2 277.41 266.80 4.13 o 6 2 2 1507.61 1579.47 27.65 o 7 2 2 10.20 11.82 1.04 o 8 2 2 1253.18 1230.50 25.63 o -7 3 2 39.86 34.93 1.58 o -6 3 2 229.12 230.09 4.57 o -5 3 2 175.57 182.86 3.66 o -4 3 2 499.14 512.33 7.44 o -3 3 2 134.67 140.29 2.03 o -2 3 2 3066.64 3136.53 29.73 o -1 3 2 273.79 292.42 3.03 o 0 3 2 899.28 938.80 8.42 o 1 3 2 151.00 145.82 1.68 o 2 3 2 676.91 677.50 7.12 o 3 3 2 241.42 241.70 3.36 o 4 3 2 1519.30 1543.28 22.84 o 5 3 2 87.29 94.65 2.61 o 6 3 2 735.33 720.76 13.39 o 7 3 2 44.15 49.09 1.99 o -5 4 2 0.02 1.08 0.97 o -4 4 2 258.18 248.86 4.70 o -3 4 2 419.02 409.68 6.52 o -2 4 2 3.58 6.53 0.78 o -1 4 2 184.54 180.72 2.88 o 0 4 2 933.78 907.16 11.59 o 1 4 2 1.71 5.01 0.69 o 2 4 2 861.37 812.50 11.27 o 3 4 2 233.12 209.55 4.04 o 4 4 2 21.47 22.04 1.25 o 5 4 2 150.60 135.07 4.76 o -9 0 3 979.98 874.85 23.91 o -7 0 3 1299.85 1339.40 35.79 o -5 0 3 420.36 433.90 7.58 o -3 0 3 12443.74 12730.75 275.40 o 1 0 3 14.10 -0.95 0.95 o 3 0 3 5980.85 6061.54 119.46 o 5 0 3 11779.46 11242.83 215.91 o 7 0 3 78.91 86.74 3.29 o 9 0 3 287.09 286.59 10.12 o -8 1 3 77.09 81.35 1.99 o -7 1 3 610.84 634.83 9.90 o -6 1 3 132.16 136.93 2.38 o -5 1 3 3430.48 3229.04 46.03 o -4 1 3 62.94 83.41 1.80 o -3 1 3 4616.35 4713.39 81.88 o -2 1 3 18.62 14.51 0.54 o -1 1 3 6121.71 6158.70 123.40 o 0 1 3 4581.77 4767.30 98.38 o 1 1 3 3641.96 3548.75 56.16 o 2 1 3 225.20 229.31 3.86 o 3 1 3 7346.65 7163.72 115.35 o 4 1 3 0.60 4.13 0.41 o 5 1 3 245.75 250.63 3.53 o 6 1 3 119.16 116.06 2.22 o 7 1 3 1518.36 1616.86 24.78 o 8 1 3 4.91 5.30 0.73 o -8 2 3 87.19 67.44 1.95 o -7 2 3 902.61 928.80 14.89 o -6 2 3 986.48 1009.30 17.44 o -5 2 3 43.34 54.34 1.50 o -4 2 3 25.93 28.38 0.87 o -3 2 3 1662.44 1585.87 14.89 o -2 2 3 175.53 186.21 1.82 o -1 2 3 5538.15 5796.69 116.68 o 0 2 3 1298.95 1376.85 25.20 o 1 2 3 443.48 471.92 10.67 o 2 2 3 210.71 184.13 2.57 o 3 2 3 519.53 425.85 5.12 o 4 2 3 14.53 14.59 0.83 o 5 2 3 2936.26 2834.39 36.09 o 6 2 3 1.99 3.91 0.91 o 7 2 3 369.40 372.06 7.07 o 8 2 3 111.61 105.93 2.95 o -7 3 3 156.62 156.40 4.12 o -6 3 3 60.49 57.67 1.87 o -5 3 3 1307.66 1335.55 20.09 o -4 3 3 54.14 58.59 1.58 o -3 3 3 1413.50 1474.24 15.27 o -2 3 3 131.26 137.94 1.78 o -1 3 3 82.01 95.69 1.32 o 0 3 3 469.06 491.37 4.66 o 1 3 3 3171.92 3145.19 28.93 o 2 3 3 51.74 58.01 1.19 o 3 3 3 1680.55 1654.95 19.97 o 4 3 3 179.01 170.44 3.57 o 5 3 3 3.01 5.87 0.96 o 6 3 3 86.58 88.73 2.32 o 7 3 3 663.32 617.76 16.74 o -5 4 3 22.78 18.63 1.61 o -4 4 3 5.91 11.11 0.95 o -3 4 3 785.66 779.27 11.98 o -2 4 3 38.45 40.47 1.39 o -1 4 3 696.11 693.05 9.95 o 0 4 3 37.34 43.08 1.44 o 1 4 3 231.53 217.48 3.35 o 2 4 3 182.08 170.40 3.14 o 3 4 3 322.54 279.89 4.98 o 4 4 3 11.06 11.29 1.08 o -8 0 4 223.33 232.76 6.54 o -6 0 4 1263.08 1236.22 22.44 o -4 0 4 2689.37 2344.58 51.59 o -2 0 4 7538.95 7324.94 151.96 o 0 0 4 571.90 565.67 9.85 o 2 0 4 3296.93 3195.71 62.55 o 4 0 4 4701.18 5012.65 110.65 o 6 0 4 9.93 19.90 1.86 o 8 0 4 1431.50 1443.46 29.61 o -8 1 4 1204.05 1219.24 19.76 o -7 1 4 8.41 7.52 0.88 o -6 1 4 2520.97 2407.38 28.85 o -5 1 4 320.06 310.82 4.91 o -4 1 4 41.61 53.10 1.25 o -3 1 4 135.80 164.22 3.17 o -2 1 4 6038.53 5914.79 97.10 o -1 1 4 362.95 416.98 7.89 o 0 1 4 22176.25 19582.44 1012.32 o 1 1 4 637.76 692.99 11.39 o 2 1 4 94.26 117.81 2.21 o 3 1 4 346.99 345.53 5.88 o 4 1 4 2277.93 2020.02 24.95 o 5 1 4 45.47 47.87 1.27 o 6 1 4 3927.66 3886.15 54.33 o 7 1 4 97.39 105.01 2.34 o 8 1 4 23.75 27.83 1.14 o -8 2 4 179.78 190.11 4.00 o -7 2 4 3.61 5.74 0.73 o -6 2 4 1725.04 1861.39 31.14 o -5 2 4 106.17 98.99 1.92 o -4 2 4 3330.55 3180.91 32.97 o -3 2 4 190.64 188.50 2.02 o -2 2 4 1234.02 1186.61 9.73 o -1 2 4 73.74 64.96 0.90 o 0 2 4 2600.08 2663.27 48.46 o 1 2 4 202.40 202.07 3.30 o 2 2 4 8057.14 7366.12 82.64 o 3 2 4 443.82 419.29 5.38 o 4 2 4 641.55 603.52 8.14 o 5 2 4 105.63 105.93 2.21 o 6 2 4 209.64 232.85 5.20 o 7 2 4 15.30 16.59 1.19 o 8 2 4 1244.36 1205.02 30.19 o -7 3 4 2.54 3.45 0.80 o -6 3 4 283.00 275.27 5.41 o -5 3 4 212.06 216.25 4.00 o -4 3 4 331.10 361.35 5.23 o -3 3 4 91.48 104.12 1.72 o -2 3 4 1411.68 1545.73 14.20 o -1 3 4 79.07 87.22 1.16 o 0 3 4 1472.91 1518.85 13.51 o 1 3 4 143.55 140.29 1.80 o 2 3 4 19.09 26.35 0.94 o 3 3 4 149.27 146.02 2.50 o 4 3 4 1009.64 984.43 15.28 o 5 3 4 2.02 3.04 0.90 o 6 3 4 769.05 780.39 15.07 o -5 4 4 74.14 55.72 3.37 o -4 4 4 919.29 819.74 13.80 o -3 4 4 293.19 279.09 4.93 o -2 4 4 249.80 253.33 4.18 o -1 4 4 223.68 222.83 3.58 o 0 4 4 512.34 493.93 6.96 o 1 4 4 29.32 31.28 1.15 o 2 4 4 1261.30 1184.50 18.73 o 3 4 4 25.33 25.59 1.24 o 4 4 4 274.31 239.40 6.81 o -9 0 5 410.75 406.20 13.89 o -7 0 5 2313.20 2363.48 61.45 o -5 0 5 1781.39 1753.18 29.98 o -3 0 5 1922.68 2086.17 45.58 o -1 0 5 21112.11 18090.54 674.01 o 1 0 5 4871.93 4735.68 91.77 o 3 0 5 760.95 838.64 16.96 o 5 0 5 3462.44 3259.97 69.82 o 7 0 5 2577.42 2684.51 51.98 o -8 1 5 0.46 4.61 0.72 o -7 1 5 66.60 63.84 1.82 o -6 1 5 26.81 37.45 1.24 o -5 1 5 2308.48 2323.76 34.23 o -4 1 5 28.82 37.98 1.04 o -3 1 5 5070.52 5057.35 88.38 o -2 1 5 93.84 101.87 2.01 o -1 1 5 44.59 42.70 1.18 o 0 1 5 1289.10 1453.73 22.90 o 1 1 5 4922.05 4898.22 80.31 o 2 1 5 0.06 -0.39 0.39 o 3 1 5 6824.62 6561.55 104.74 o 4 1 5 174.94 147.82 2.10 o 5 1 5 1001.09 984.37 12.48 o 6 1 5 437.04 441.37 7.81 o 7 1 5 783.76 841.73 13.23 o 8 1 5 1.65 2.07 0.62 o -8 2 5 0.60 1.52 0.64 o -7 2 5 1063.92 1055.03 16.26 o -6 2 5 15.86 18.37 1.27 o -5 2 5 1435.78 1448.09 18.39 o -4 2 5 232.95 219.50 2.70 o -3 2 5 757.84 738.65 6.83 o -2 2 5 0.99 6.79 0.35 o -1 2 5 3992.25 3733.60 32.42 o 0 2 5 1014.36 1089.27 10.35 o 1 2 5 4307.34 4023.53 44.98 o 2 2 5 224.67 200.71 2.55 o 3 2 5 136.82 134.11 2.05 o 4 2 5 90.67 87.12 1.75 o 5 2 5 2350.69 2245.27 29.33 o 6 2 5 30.95 29.29 1.62 o 7 2 5 1005.94 1017.89 18.63 o 8 2 5 22.74 27.92 1.68 o -7 3 5 220.12 199.37 5.75 o -6 3 5 108.02 106.37 2.48 o -5 3 5 991.34 1034.89 15.23 o -4 3 5 64.37 68.96 1.77 o -3 3 5 3118.04 3309.58 34.24 o -2 3 5 331.15 359.90 3.51 o -1 3 5 444.64 524.36 4.83 o 0 3 5 325.08 330.57 3.34 o 1 3 5 1276.89 1310.70 12.95 o 2 3 5 53.34 60.34 1.31 o 3 3 5 2757.40 2738.41 38.57 o 4 3 5 224.66 218.18 4.40 o 5 3 5 242.38 253.25 5.09 o 6 3 5 64.83 67.92 2.11 o -4 4 5 232.07 215.37 4.79 o -3 4 5 4.64 11.23 1.04 o -2 4 5 85.31 85.46 2.09 o -1 4 5 961.53 992.61 13.87 o 0 4 5 85.11 88.50 1.91 o 1 4 5 512.21 495.38 6.98 o 2 4 5 391.24 357.93 5.78 o 3 4 5 12.56 14.22 1.05 o 4 4 5 45.16 39.89 2.10 o -8 0 6 1136.97 1145.83 37.15 o -6 0 6 221.29 199.10 4.31 o -4 0 6 4103.53 3737.78 86.88 o -2 0 6 5738.25 5862.43 126.64 o 0 0 6 344.85 354.51 6.66 o 2 0 6 14934.03 14258.18 311.07 o 4 0 6 3348.07 3315.43 76.83 o 6 0 6 6.60 11.72 1.03 o 8 0 6 1121.17 1122.95 22.99 o -8 1 6 398.92 423.38 7.49 o -7 1 6 15.41 15.59 1.01 o -6 1 6 3619.11 3461.29 43.32 o -5 1 6 31.92 38.65 1.26 o -4 1 6 650.01 612.79 9.81 o -3 1 6 1351.73 1497.59 26.65 o -2 1 6 1871.32 1932.23 32.92 o -1 1 6 2.22 4.61 0.44 o 0 1 6 8920.34 8899.42 135.55 o 1 1 6 1.33 1.37 0.35 o 2 1 6 2920.39 2986.40 51.43 o 3 1 6 1085.65 1050.92 18.15 o 4 1 6 1369.12 1343.82 15.45 o 5 1 6 176.41 181.55 2.81 o 6 1 6 1408.16 1465.78 25.38 o 7 1 6 108.93 115.60 2.66 o 8 1 6 1117.48 1088.10 16.55 o -8 2 6 343.60 341.27 7.23 o -7 2 6 414.92 405.76 6.60 o -6 2 6 2.79 13.97 1.89 o -5 2 6 23.12 28.25 1.16 o -4 2 6 3154.30 3106.83 31.40 o -3 2 6 109.16 112.59 1.40 o -2 2 6 2824.17 2697.29 21.86 o -1 2 6 3229.27 3297.96 26.21 o 0 2 6 203.32 217.34 2.04 o 1 2 6 118.70 156.78 1.73 o 2 2 6 3009.69 2771.95 30.14 o 3 2 6 21.45 25.28 0.91 o 4 2 6 3518.40 3333.26 41.44 o 5 2 6 573.14 565.83 9.87 o 6 2 6 176.25 197.47 4.73 o 7 2 6 0.30 4.00 0.83 o 8 2 6 221.91 217.23 17.56 o -7 3 6 36.73 36.08 4.70 o -6 3 6 668.27 672.63 11.12 o -5 3 6 0.61 4.39 0.81 o -4 3 6 168.99 172.74 3.13 o -3 3 6 298.93 331.01 4.42 o -2 3 6 741.47 851.90 7.61 o -1 3 6 46.70 61.18 1.10 o 0 3 6 2691.21 2845.86 25.89 o 1 3 6 146.92 143.69 1.96 o 2 3 6 1307.54 1319.72 14.92 o 3 3 6 158.17 152.65 3.09 o 4 3 6 397.76 395.62 7.12 o 5 3 6 163.34 162.90 3.93 o 6 3 6 1261.71 1212.96 22.68 o -4 4 6 899.10 829.28 17.68 o -3 4 6 187.48 173.27 4.15 o -2 4 6 594.41 554.50 10.17 o -1 4 6 209.02 199.35 3.59 o 0 4 6 0.06 3.80 0.78 o 1 4 6 55.10 61.86 1.62 o 2 4 6 874.52 819.15 12.50 o 3 4 6 125.71 110.35 2.67 o 4 4 6 427.46 383.73 7.89 o -7 0 7 1354.25 1374.48 33.45 o -5 0 7 3948.80 3626.10 59.82 o -3 0 7 382.07 400.39 9.64 o -1 0 7 4975.70 4886.88 97.04 o 1 0 7 10218.43 10413.56 201.08 o 3 0 7 3793.57 4276.14 89.49 o 5 0 7 1017.31 981.45 28.45 o 7 0 7 2538.86 2645.85 52.93 o -8 1 7 1.73 2.14 0.65 o -7 1 7 490.67 505.71 8.20 o -6 1 7 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