#------------------------------------------------------------------------------ #$Date: 2016-09-21 22:48:53 +0300 (Wed, 21 Sep 2016) $ #$Revision: 186683 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500040.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_3500040 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.3767 _cell_length_b 16.3767 _cell_length_c 5.3443 _exptl_crystal_F_000 882.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file HEX6BR.fcf _cod_data_source_block hex6br _shelx_title ' hex6br_a.res in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 508.58 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 2119.53 2084.51 43.87 o 0 3 0 2222.98 2171.40 34.99 o -2 4 0 15259.09 15239.63 263.95 o -4 5 0 258651.50 236410.48 2600.09 o -1 5 0 4885.52 5035.85 77.38 o -3 6 0 25152.31 26526.30 290.46 o 0 6 0 10384.75 10249.52 193.48 o -5 7 0 15860.82 16550.51 277.62 o -2 7 0 5438.79 6035.41 81.78 o -7 8 0 875.55 770.00 11.22 o -4 8 0 29.71 56.13 5.11 o -1 8 0 15626.04 16107.33 151.51 o -6 9 0 5872.57 5872.52 56.96 o -3 9 0 91958.54 89947.41 1248.10 o 0 9 0 12.39 10.54 5.12 o -8 10 0 82674.77 84326.01 829.13 o -5 10 0 3849.29 3720.55 42.39 o -2 10 0 14859.83 14764.71 131.16 o -10 11 0 2830.57 2738.28 35.22 o -7 11 0 9733.72 9812.42 96.08 o -4 11 0 9846.54 9858.16 96.16 o -1 11 0 231.45 249.59 11.50 o -9 12 0 5162.15 5029.04 46.88 o -6 12 0 782.17 728.50 15.11 o -3 12 0 5533.89 5400.46 76.53 o 0 12 0 3164.30 3193.61 42.87 o -11 13 0 11696.07 11746.33 122.09 o -8 13 0 4051.82 3867.93 43.92 o -5 13 0 4246.82 4058.45 51.91 o -2 13 0 29089.77 29578.91 362.28 o -13 14 0 997.53 935.39 17.26 o -10 14 0 183.79 205.20 13.08 o -7 14 0 28641.51 29403.08 345.49 o -4 14 0 1161.50 1014.79 22.15 o -1 14 0 7767.30 7675.31 101.69 o -12 15 0 21840.32 22125.62 278.66 o -9 15 0 2786.29 2742.12 31.96 o -6 15 0 10202.89 9796.10 127.07 o -3 15 0 6508.79 6373.97 84.37 o 0 15 0 374.61 352.13 15.80 o -14 16 0 4163.84 4081.56 52.79 o -11 16 0 3979.28 3868.16 57.59 o -8 16 0 6861.73 6719.91 75.15 o -5 16 0 8.92 9.29 7.31 o -2 16 0 7263.77 7310.21 86.66 o -16 17 0 1827.16 1814.15 35.24 o -13 17 0 5659.91 5664.31 142.33 o -10 17 0 2194.31 2231.20 28.24 o -7 17 0 4522.61 4653.20 50.00 o -4 17 0 1224.14 1199.20 22.98 o -1 17 0 5147.38 4992.80 79.17 o -15 18 0 4591.76 4822.74 75.93 o -12 18 0 1698.73 1635.64 33.85 o -9 18 0 630.01 640.72 14.62 o -6 18 0 6946.64 6963.58 76.44 o -3 18 0 10.54 4.54 8.15 o 0 18 0 4458.72 4522.18 72.71 o -17 19 0 338.26 293.89 14.68 o -14 19 0 528.00 517.77 19.11 o -11 19 0 5631.46 5443.29 84.63 o -8 19 0 953.92 965.16 18.84 o -5 19 0 3386.88 3209.41 43.14 o -2 19 0 3407.72 3649.17 53.99 o -16 20 0 3264.11 3027.93 47.14 o -13 20 0 3130.63 3138.55 54.19 o -10 20 0 2532.55 2414.01 44.05 o -7 20 0 2373.19 2455.86 49.32 o -4 20 0 15.48 9.27 9.18 o -12 21 0 3512.40 3546.97 71.79 o -9 21 0 521.69 624.37 25.87 o -1 1 1 7009.32 7966.85 193.86 o 0 2 1 1500.77 1471.62 36.09 o -5 3 1 34226.25 34791.82 593.18 o -2 3 1 17668.74 18077.12 580.27 o 1 3 1 5842.26 5665.06 172.00 o -7 4 1 16670.33 17446.39 239.83 o -4 4 1 13994.23 14535.48 236.05 o -1 4 1 5446.43 5597.97 76.30 o 2 4 1 1372.75 1248.21 21.61 o -9 5 1 18052.86 19123.04 158.21 o -6 5 1 47.78 63.92 5.20 o -3 5 1 57.89 48.33 4.81 o 0 5 1 6542.19 6667.62 114.84 o 3 5 1 108955.62 102510.16 2747.36 o -11 6 1 3896.00 3792.72 34.66 o -8 6 1 3055.55 3191.34 27.30 o -5 6 1 108.10 105.76 4.79 o -2 6 1 134168.30 127913.95 1323.35 o 1 6 1 2.39 -2.77 3.68 o 4 6 1 25453.56 26229.20 203.74 o -13 7 1 1447.95 1345.41 19.62 o -10 7 1 80.70 56.76 3.97 o -7 7 1 112003.44 107661.03 1829.29 o -4 7 1 11539.21 11610.62 148.95 o -1 7 1 34019.27 34998.46 410.54 o 2 7 1 6093.00 5837.04 48.71 o 5 7 1 2295.46 2323.69 22.75 o -15 8 1 275.50 335.43 18.50 o -12 8 1 54832.25 55863.60 513.79 o -9 8 1 20124.31 20378.68 190.79 o -6 8 1 15661.66 15545.58 163.04 o -3 8 1 22229.31 22947.65 230.56 o 0 8 1 2125.70 2078.05 23.92 o 3 8 1 5161.35 5209.42 48.41 o 6 8 1 6351.79 6293.92 69.45 o -17 9 1 14949.07 15298.36 173.35 o -14 9 1 16962.69 17401.25 178.14 o -11 9 1 5151.81 5102.14 53.10 o -8 9 1 14006.01 13822.56 122.33 o -5 9 1 26.05 52.62 4.36 o -2 9 1 2365.11 2117.89 23.51 o 1 9 1 4591.49 4520.26 51.93 o 4 9 1 49517.92 51684.01 444.93 o 7 9 1 4551.46 4544.46 52.92 o -19 10 1 5565.28 5788.73 64.19 o -16 10 1 2958.91 2805.39 43.38 o -13 10 1 10205.04 10163.05 130.11 o -10 10 1 4685.76 4540.04 47.74 o -7 10 1 1928.31 1915.58 20.90 o -4 10 1 4374.95 4335.15 35.87 o -1 10 1 64406.28 65496.41 647.36 o 2 10 1 6259.16 6078.20 57.67 o 5 10 1 10573.65 10988.80 126.87 o 8 10 1 787.50 814.59 18.47 o -21 11 1 589.97 558.54 17.61 o -18 11 1 3821.94 3628.42 48.44 o -15 11 1 3664.87 3904.71 51.68 o -12 11 1 160.32 156.18 12.61 o -9 11 1 3.54 6.02 5.83 o -6 11 1 65235.02 66303.62 507.44 o -3 11 1 372.59 370.26 9.65 o 0 11 1 12104.82 12141.54 154.25 o 3 11 1 841.47 833.42 16.11 o 6 11 1 1005.14 1047.14 19.31 o 9 11 1 368.67 383.79 13.66 o -20 12 1 3783.72 3799.25 44.97 o -17 12 1 282.37 272.19 12.56 o -14 12 1 103.85 109.62 17.38 o -11 12 1 53882.86 55040.51 666.72 o -8 12 1 3640.87 3595.49 33.62 o -5 12 1 11392.06 11006.95 106.71 o -2 12 1 7895.82 7664.21 77.07 o 1 12 1 8.31 11.89 6.48 o 4 12 1 2681.20 2735.62 44.34 o 7 12 1 2758.76 2743.95 54.93 o -19 13 1 23.03 43.32 12.34 o -16 13 1 16204.49 16458.05 169.15 o -13 13 1 7480.61 7493.64 99.27 o -10 13 1 1101.16 1117.58 24.94 o -7 13 1 9883.58 9668.20 96.02 o -4 13 1 1.44 8.28 5.92 o -1 13 1 5145.35 5112.77 63.91 o 2 13 1 2430.08 2415.36 58.94 o 5 13 1 6939.71 6875.43 82.92 o -18 14 1 5148.17 5437.33 67.30 o -15 14 1 1456.10 1484.79 28.42 o -12 14 1 4026.38 4026.07 57.85 o -9 14 1 2657.66 2588.32 36.04 o -6 14 1 3661.58 3754.93 44.41 o -3 14 1 4550.32 4372.26 51.03 o 0 14 1 16426.66 16454.68 227.90 o 3 14 1 1593.21 1537.39 25.94 o 6 14 1 5014.93 4969.70 80.15 o -20 15 1 371.87 377.45 18.94 o -17 15 1 3329.22 3370.48 45.47 o -14 15 1 3327.47 3451.55 51.62 o -11 15 1 3648.96 3500.39 51.42 o -8 15 1 2669.28 2531.41 32.31 o -5 15 1 16579.63 17052.45 214.14 o -2 15 1 88.44 98.62 16.38 o 1 15 1 7515.00 7495.58 89.23 o 4 15 1 1022.93 1052.18 46.10 o -19 16 1 2608.13 2714.59 46.47 o -16 16 1 83.72 62.83 8.22 o -13 16 1 821.72 754.80 19.46 o -10 16 1 17463.13 17225.24 257.83 o -7 16 1 1828.86 1716.20 30.91 o -4 16 1 6984.68 6707.81 126.79 o -1 16 1 3106.73 3085.23 47.42 o 2 16 1 115.27 117.45 10.92 o -18 17 1 615.44 600.92 25.99 o -15 17 1 8375.65 8379.42 109.69 o -12 17 1 4094.14 4148.29 61.45 o -9 17 1 2634.38 2547.07 47.46 o -6 17 1 5840.08 5748.49 92.31 o -3 17 1 99.21 108.32 12.26 o 0 17 1 2038.23 2086.12 65.03 o -17 18 1 4296.63 4513.02 62.14 o -14 18 1 809.74 771.21 19.97 o -11 18 1 4279.37 4399.79 62.35 o -8 18 1 651.54 719.66 20.08 o -5 18 1 4178.53 4332.88 60.94 o -2 18 1 1699.82 1751.58 30.45 o -16 19 1 1841.79 1749.21 51.46 o -13 19 1 968.42 1014.49 32.31 o -10 19 1 3540.48 3397.43 50.34 o -7 19 1 1728.86 1729.76 30.92 o -4 19 1 3774.53 3703.60 79.73 o -15 20 1 1184.47 1130.96 31.00 o -12 20 1 2024.42 2039.36 39.64 o -9 20 1 4096.75 4035.40 66.66 o -6 20 1 70.84 92.54 15.00 o -11 21 1 1530.81 1683.75 35.87 o 0 1 2 19.59 53.09 5.08 o -2 2 2 25.05 53.83 6.82 o 1 2 2 5558.81 5313.06 71.58 o -4 3 2 3140.81 3179.79 34.94 o -1 3 2 192478.84 189578.44 2530.21 o 2 3 2 1524.12 1436.66 12.28 o -6 4 2 106162.67 104299.22 912.78 o -3 4 2 13034.43 13225.42 139.39 o 0 4 2 21619.37 22096.34 195.32 o 3 4 2 981.51 954.65 11.82 o -8 5 2 33273.13 35411.63 249.44 o -5 5 2 9770.38 9443.65 76.66 o -2 5 2 7313.82 7349.04 72.70 o 1 5 2 872.21 803.42 10.39 o 4 5 2 8.75 14.64 3.17 o -10 6 2 3748.53 3816.58 41.25 o -7 6 2 10834.40 10985.39 77.22 o -4 6 2 2.34 11.28 3.78 o -1 6 2 118.55 90.78 4.84 o 2 6 2 6695.45 6634.52 61.26 o 5 6 2 48684.66 50267.41 409.19 o -12 7 2 3891.31 3752.59 37.50 o -9 7 2 292.84 256.95 7.19 o -6 7 2 1509.10 1518.54 16.95 o -3 7 2 10552.37 10842.83 110.44 o 0 7 2 85100.36 84168.67 827.66 o 3 7 2 91.14 89.00 5.24 o 6 7 2 17260.16 18064.08 161.22 o -14 8 2 1613.06 1696.81 25.53 o -11 8 2 339.19 359.03 9.81 o -8 8 2 2093.52 1992.56 20.58 o -5 8 2 83751.03 86062.89 929.16 o -2 8 2 6675.29 6778.84 58.43 o 1 8 2 22139.08 22323.39 195.65 o 4 8 2 217.69 186.78 8.38 o 7 8 2 950.03 989.81 19.15 o -16 9 2 437.40 394.58 14.94 o -13 9 2 19.30 12.62 6.42 o -10 9 2 48907.45 49886.43 366.76 o -7 9 2 12543.09 12387.35 102.25 o -4 9 2 21674.91 21796.01 179.27 o -1 9 2 4341.51 4168.18 41.40 o 2 9 2 53.76 53.09 4.84 o 5 9 2 2551.51 2558.51 29.87 o 8 9 2 1223.64 1144.98 22.43 o -18 10 2 383.11 431.62 17.31 o -15 10 2 12621.93 13059.45 238.31 o -12 10 2 14564.11 15228.72 156.64 o -9 10 2 5460.54 5277.48 46.42 o -6 10 2 6639.52 6422.09 60.87 o -3 10 2 24.34 18.82 4.88 o 0 10 2 5144.14 5017.81 52.56 o 3 10 2 357.56 370.43 19.85 o 6 10 2 13258.26 13213.22 151.27 o 9 10 2 2303.84 2298.07 37.78 o -20 11 2 3227.09 3113.08 37.46 o -17 11 2 9861.29 10146.06 118.33 o -14 11 2 2940.39 2885.06 45.96 o -11 11 2 3135.25 3003.85 31.51 o -8 11 2 3224.05 3127.43 34.20 o -5 11 2 5127.83 4916.14 43.17 o -2 11 2 4013.98 3924.25 49.12 o 1 11 2 40756.00 41735.18 386.43 o 4 11 2 1613.44 1604.80 26.22 o 7 11 2 7616.27 7926.28 94.50 o -19 12 2 437.92 440.88 16.24 o -16 12 2 2954.64 2775.45 39.67 o -13 12 2 3603.14 3702.73 49.37 o -10 12 2 8276.94 8391.61 78.03 o -7 12 2 2567.18 2498.73 29.22 o -4 12 2 41088.58 41929.95 456.60 o -1 12 2 118.68 125.67 9.15 o 2 12 2 8033.34 8125.43 97.12 o 5 12 2 1695.79 1615.21 31.08 o 8 12 2 569.38 617.45 19.05 o -18 13 2 3137.75 3293.85 44.64 o -15 13 2 519.25 528.73 17.49 o -12 13 2 75.65 83.99 12.16 o -9 13 2 39336.12 40107.62 400.11 o -6 13 2 3893.07 3815.58 40.85 o -3 13 2 14436.96 14277.72 208.17 o 0 13 2 1828.91 1782.29 29.17 o 3 13 2 129.17 122.67 9.83 o 6 13 2 901.21 925.45 22.75 o -17 14 2 1.36 -5.16 7.91 o -14 14 2 13598.38 13570.82 154.74 o -11 14 2 3118.13 3148.67 32.70 o -8 14 2 8097.76 8026.34 95.08 o -5 14 2 5161.26 4964.67 80.40 o -2 14 2 5.70 8.36 7.91 o 1 14 2 3644.58 3721.14 50.17 o 4 14 2 725.06 668.19 20.44 o -19 15 2 3248.97 3177.53 42.00 o -16 15 2 5878.84 6227.17 69.13 o -13 15 2 2310.89 2315.79 31.41 o -10 15 2 2898.21 2829.20 36.46 o -7 15 2 287.00 317.74 19.02 o -4 15 2 3905.56 4142.97 65.98 o -1 15 2 1555.72 1548.08 26.86 o 2 15 2 6303.99 6184.70 97.10 o -18 16 2 819.76 893.04 19.72 o -15 16 2 3246.51 3213.87 43.71 o -12 16 2 2399.99 2456.50 35.52 o -9 16 2 4604.88 4592.96 65.61 o -6 16 2 3530.44 3371.88 45.90 o -3 16 2 12122.98 12294.48 140.83 o 0 16 2 1.56 2.81 8.70 o -17 17 2 1712.81 1804.01 28.28 o -14 17 2 1802.97 1749.02 31.02 o -11 17 2 1672.07 1606.03 26.70 o -8 17 2 12024.96 11775.41 355.42 o -5 17 2 778.26 779.97 19.68 o -2 17 2 5099.55 5073.25 70.84 o 1 17 2 1889.71 1830.93 34.89 o -16 18 2 514.38 496.92 19.32 o -13 18 2 6462.02 6187.53 83.40 o -10 18 2 1653.95 1783.52 40.07 o -7 18 2 5082.71 5040.11 102.38 o -4 18 2 1449.12 1400.73 31.17 o -1 18 2 237.41 246.44 15.25 o -15 19 2 2008.49 2025.79 38.11 o -12 19 2 2934.33 2950.33 65.14 o -9 19 2 1548.40 1550.31 61.40 o -6 19 2 48.13 59.83 15.23 o -11 20 2 357.52 350.80 19.77 o -8 20 2 3297.85 3368.90 49.56 o 0 0 3 177115.86 167117.80 4013.22 o 1 1 3 7818.19 7180.93 54.97 o -1 2 3 148.29 181.46 5.08 o 2 2 3 10743.01 10631.17 73.67 o -3 3 3 3327.67 3101.53 23.77 o 0 3 3 266.51 252.83 5.53 o 3 3 3 3933.14 4072.72 33.74 o -5 4 3 54.46 71.00 3.93 o -2 4 3 924.42 981.62 10.95 o 1 4 3 93809.52 94895.17 722.94 o 4 4 3 423.80 418.93 9.96 o -7 5 3 651.13 717.58 10.28 o -4 5 3 94293.74 93395.69 794.69 o -1 5 3 6322.43 6205.43 45.01 o 2 5 3 16622.85 16840.92 132.57 o 5 5 3 254.37 251.86 9.70 o -9 6 3 45029.03 46519.79 378.51 o -6 6 3 12457.52 12406.16 90.32 o -3 6 3 19042.59 19107.81 167.37 o 0 6 3 587.02 589.43 9.12 o 3 6 3 3525.89 3433.48 40.34 o 6 6 3 388.69 402.92 11.66 o -11 7 3 11624.13 12281.85 113.80 o -8 7 3 9814.50 9700.29 70.07 o -5 7 3 1474.62 1430.96 14.40 o -2 7 3 3365.82 3387.06 29.59 o 1 7 3 1401.66 1400.00 17.60 o 4 7 3 3288.25 3267.07 35.38 o 7 7 3 15936.99 16429.37 161.84 o -13 8 3 1681.96 1657.38 24.81 o -10 8 3 3214.57 3187.33 33.77 o -7 8 3 54.59 78.45 4.76 o -4 8 3 495.52 463.51 9.94 o -1 8 3 4695.46 4721.65 43.54 o 2 8 3 40915.98 42198.09 419.98 o 5 8 3 1421.73 1420.31 20.72 o 8 8 3 7984.42 8363.93 90.99 o -15 9 3 3931.89 3751.01 46.16 o -12 9 3 1973.33 2041.45 26.24 o -9 9 3 336.29 369.98 10.01 o -6 9 3 2083.69 2021.58 20.87 o -3 9 3 44687.19 44588.23 381.90 o 0 9 3 305.56 259.66 10.19 o 3 9 3 7233.55 7244.52 78.59 o 6 9 3 188.99 188.54 9.42 o 9 9 3 32.52 45.97 11.78 o -17 10 3 1932.36 2024.15 31.76 o -14 10 3 123.99 98.97 8.77 o -11 10 3 296.73 299.46 9.87 o -8 10 3 42790.44 43884.16 339.64 o -5 10 3 5522.76 5442.62 54.32 o -2 10 3 14043.64 13841.23 124.36 o 1 10 3 2.05 27.79 10.39 o 4 10 3 1.77 10.83 6.85 o 7 10 3 889.44 913.50 20.31 o -19 11 3 144.17 125.07 9.45 o -16 11 3 157.47 141.41 10.09 o -13 11 3 17324.58 17662.41 182.52 o -10 11 3 4909.77 5028.06 54.11 o -7 11 3 7463.71 7330.27 69.13 o -4 11 3 730.77 717.32 13.69 o -1 11 3 91.68 94.00 8.81 o 2 11 3 6569.93 6593.06 80.51 o 5 11 3 2096.97 1997.96 29.04 o 8 11 3 3039.77 2902.37 46.98 o -18 12 3 4602.18 4598.15 58.34 o -15 12 3 7549.02 7960.25 95.01 o -12 12 3 1395.37 1384.19 24.97 o -9 12 3 134.25 118.19 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