#------------------------------------------------------------------------------ #$Date: 2016-10-29 04:17:17 +0300 (Sat, 29 Oct 2016) $ #$Revision: 187662 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241912.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_2241912 _cell_angle_alpha 90.000 _cell_angle_beta 115.614 _cell_angle_gamma 90.000 _cell_length_a 11.5300 _cell_length_b 10.9380 _cell_length_c 13.0130 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7689 _cod_data_source_file hb76091sup4.hkl _cod_data_source_block 1 _shelx_title ' JF2384 P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 391.74 332.20 26.99 o 2 0 0 25632.21 25829.23 650.24 o 3 0 0 14171.13 13649.06 292.85 o 4 0 0 2639.48 2627.88 33.77 o 5 0 0 4668.92 4905.82 76.67 o 6 0 0 18.32 17.71 1.57 o 7 0 0 751.77 764.60 9.92 o 8 0 0 22.29 21.10 2.28 o 9 0 0 268.11 253.20 15.14 o 10 0 0 7.00 5.03 1.41 o 11 0 0 3.81 2.64 1.71 o 12 0 0 10.38 4.57 1.85 o 13 0 0 16.13 15.96 5.71 o 1 1 0 1525.54 1407.65 31.19 o 2 1 0 614.11 555.51 12.24 o 3 1 0 2758.11 2625.19 41.42 o 4 1 0 438.50 387.95 3.59 o 5 1 0 598.60 595.22 6.05 o 6 1 0 369.02 375.36 3.71 o 7 1 0 0.00 0.43 0.37 o 8 1 0 31.12 33.34 1.98 o 9 1 0 0.02 -0.79 0.79 o 10 1 0 47.11 42.48 1.62 o 11 1 0 85.95 76.90 3.17 o 12 1 0 6.58 6.24 1.50 o 13 1 0 13.22 5.47 1.67 o 0 2 0 2775.17 2462.99 45.12 o 1 2 0 139.63 135.03 1.54 o 2 2 0 1994.11 1902.67 25.26 o 3 2 0 29.87 18.01 0.68 o 4 2 0 64.00 76.52 1.09 o 5 2 0 15.43 10.26 0.54 o 6 2 0 29.54 34.89 0.80 o 7 2 0 1.13 0.28 0.52 o 8 2 0 2.32 2.51 0.58 o 9 2 0 256.42 256.37 4.35 o 10 2 0 18.33 16.31 1.35 o 11 2 0 35.51 31.23 1.98 o 12 2 0 7.20 6.51 1.40 o 13 2 0 4.30 1.55 1.65 o 1 3 0 8.35 5.59 0.98 o 2 3 0 31.35 25.15 1.15 o 3 3 0 394.59 339.61 3.68 o 4 3 0 47.00 54.80 0.99 o 5 3 0 25.84 21.33 0.64 o 6 3 0 514.92 543.17 8.13 o 7 3 0 139.65 125.91 1.75 o 8 3 0 141.82 143.10 2.19 o 9 3 0 140.78 135.55 3.48 o 10 3 0 1.09 -0.53 1.18 o 11 3 0 1.51 0.71 1.09 o 12 3 0 30.70 22.47 2.35 o 13 3 0 1.78 -1.59 1.59 o 0 4 0 464.04 417.72 13.71 o 1 4 0 215.50 187.67 2.37 o 2 4 0 150.91 135.11 2.68 o 3 4 0 15.07 11.46 0.88 o 4 4 0 0.63 1.07 0.39 o 5 4 0 9.36 10.80 0.65 o 6 4 0 116.49 106.68 1.61 o 7 4 0 155.78 158.35 3.30 o 8 4 0 10.33 10.67 0.99 o 9 4 0 80.52 72.30 1.95 o 10 4 0 43.78 40.02 2.56 o 11 4 0 0.53 0.06 1.16 o 12 4 0 6.44 4.14 1.41 o 1 5 0 635.82 635.85 10.44 o 2 5 0 952.52 986.39 10.94 o 3 5 0 133.53 114.35 1.76 o 4 5 0 425.44 416.80 5.09 o 5 5 0 63.51 64.62 1.55 o 6 5 0 201.14 178.92 2.93 o 7 5 0 992.23 1008.66 11.09 o 8 5 0 422.43 455.70 5.40 o 9 5 0 3.34 2.70 0.81 o 10 5 0 36.84 31.47 3.17 o 11 5 0 0.78 0.96 1.24 o 12 5 0 2.77 -1.46 1.46 o 0 6 0 7.80 4.15 0.61 o 1 6 0 66.04 71.64 1.24 o 2 6 0 416.81 410.78 5.62 o 3 6 0 986.13 1064.85 10.48 o 4 6 0 456.40 505.51 9.65 o 5 6 0 41.24 47.40 1.25 o 6 6 0 877.76 962.76 10.61 o 7 6 0 17.65 18.48 1.75 o 8 6 0 26.56 26.26 1.48 o 9 6 0 27.40 25.88 1.51 o 10 6 0 1.23 0.20 1.70 o 12 6 0 0.00 -1.17 1.67 o 1 7 0 81.59 93.37 2.02 o 2 7 0 103.05 105.10 1.83 o 3 7 0 7.55 7.76 0.77 o 4 7 0 266.29 279.40 3.46 o 5 7 0 359.30 374.59 5.16 o 6 7 0 18.56 20.36 1.12 o 7 7 0 734.08 771.99 9.36 o 8 7 0 0.07 -0.66 0.78 o 9 7 0 14.10 10.87 1.41 o 10 7 0 420.84 481.62 8.78 o 11 7 0 5.12 3.00 1.76 o 0 8 0 175.05 190.85 4.67 o 1 8 0 2.55 0.88 0.51 o 2 8 0 120.08 119.30 2.24 o 3 8 0 199.15 211.36 3.42 o 4 8 0 1.08 1.68 0.62 o 5 8 0 0.70 -0.33 0.95 o 6 8 0 0.06 -0.37 0.76 o 7 8 0 247.25 263.37 4.09 o 8 8 0 0.91 -0.47 1.00 o 9 8 0 6.31 2.79 1.21 o 10 8 0 25.25 23.33 2.04 o 11 8 0 11.51 17.40 6.46 o 1 9 0 91.67 91.90 2.06 o 2 9 0 5.06 5.14 1.32 o 3 9 0 434.79 468.91 7.29 o 4 9 0 96.91 104.81 2.31 o 5 9 0 429.38 485.32 6.03 o 6 9 0 4.91 4.09 1.10 o 7 9 0 83.41 100.23 2.85 o 8 9 0 56.80 60.50 2.44 o 9 9 0 6.08 5.38 1.28 o 10 9 0 13.90 6.65 1.53 o 0 10 0 150.30 130.14 4.11 o 1 10 0 15.03 16.59 1.25 o 2 10 0 0.21 0.54 0.67 o 3 10 0 102.18 99.53 1.93 o 4 10 0 17.40 12.91 1.85 o 5 10 0 19.24 14.26 1.11 o 6 10 0 15.36 22.59 2.57 o 7 10 0 100.77 109.80 3.38 o 8 10 0 27.00 20.38 2.67 o 9 10 0 0.01 -1.43 1.43 o 1 11 0 96.80 99.13 2.87 o 2 11 0 17.87 14.59 1.20 o 3 11 0 30.45 26.84 2.84 o 4 11 0 196.80 219.63 5.56 o 5 11 0 10.83 6.76 1.09 o 6 11 0 5.36 0.84 1.15 o 7 11 0 34.97 31.38 3.29 o 8 11 0 17.74 15.52 3.82 o 0 12 0 141.16 171.36 5.25 o 1 12 0 14.58 9.43 1.98 o 2 12 0 1.69 -0.94 1.24 o 3 12 0 0.13 -1.14 1.14 o 4 12 0 11.74 11.21 1.71 o 5 12 0 3.33 1.43 1.23 o 6 12 0 9.05 8.71 4.07 o 7 12 0 1.89 -1.64 1.64 o 1 13 0 17.30 12.17 1.65 o 2 13 0 7.62 2.08 1.21 o 3 13 0 65.15 75.55 2.87 o 4 13 0 77.88 83.60 5.60 o 5 13 0 100.78 99.11 9.23 o 0 14 0 2.58 0.67 3.00 o 1 14 0 12.03 5.13 1.20 o -13 1 1 2.68 -0.63 1.55 o -12 1 1 12.91 5.41 1.35 o -11 1 1 28.89 34.05 1.81 o -10 1 1 183.69 176.81 4.33 o -9 1 1 95.65 98.48 1.82 o -8 1 1 12.27 8.02 0.61 o -7 1 1 702.46 744.96 7.00 o -6 1 1 145.78 115.75 1.99 o -5 1 1 4780.15 4789.54 46.68 o -4 1 1 549.26 532.01 9.94 o -3 1 1 2650.31 2483.98 24.07 o -2 1 1 4455.65 4289.95 46.41 o -1 1 1 1741.03 1624.75 17.60 o 0 1 1 1694.42 1593.45 14.88 o 1 1 1 4300.00 4040.34 40.40 o 2 1 1 1514.93 1415.80 12.86 o 3 1 1 37.45 38.96 1.23 o 4 1 1 144.79 136.55 2.10 o 5 1 1 11.99 17.34 0.52 o 6 1 1 406.66 412.97 4.79 o 7 1 1 359.69 351.09 3.43 o 8 1 1 87.54 73.84 2.14 o 9 1 1 146.63 134.70 2.64 o 10 1 1 232.26 223.37 3.49 o 11 1 1 23.41 23.17 2.65 o 12 1 1 25.68 21.63 1.87 o -13 2 1 41.69 35.35 2.66 o -12 2 1 63.48 56.65 2.50 o -11 2 1 40.98 45.09 2.07 o -10 2 1 22.08 18.47 1.22 o -9 2 1 15.78 14.29 1.32 o -8 2 1 123.09 118.66 3.22 o -7 2 1 340.24 375.55 3.99 o -6 2 1 4.52 0.74 0.35 o -5 2 1 1166.03 1323.75 19.83 o -4 2 1 189.61 153.33 3.42 o -3 2 1 498.30 485.42 7.02 o -2 2 1 3.59 2.26 0.45 o -1 2 1 1025.50 961.08 15.99 o 0 2 1 368.49 361.62 3.45 o 1 2 1 9604.33 9340.92 98.14 o 2 2 1 71.41 91.62 1.10 o 3 2 1 10.58 4.56 0.37 o 4 2 1 24.66 22.92 0.78 o 5 2 1 25.98 21.71 0.55 o 6 2 1 0.02 0.51 0.37 o 7 2 1 520.80 523.37 5.31 o 8 2 1 238.04 238.67 5.03 o 9 2 1 216.93 208.47 6.31 o 10 2 1 41.97 38.99 1.65 o 11 2 1 727.40 688.38 33.88 o 12 2 1 13.89 8.24 1.72 o -13 3 1 0.16 -1.61 1.61 o -12 3 1 98.59 92.89 3.69 o -11 3 1 0.25 -0.78 1.14 o -10 3 1 2.11 0.85 0.84 o -9 3 1 0.08 0.72 0.66 o -8 3 1 13.19 11.23 0.78 o -7 3 1 29.62 29.02 1.20 o -6 3 1 0.11 0.73 0.35 o -5 3 1 197.13 189.91 2.39 o -4 3 1 809.71 771.77 8.63 o -3 3 1 1489.73 1433.49 14.20 o -2 3 1 185.02 175.48 2.43 o -1 3 1 61.02 53.14 0.87 o 0 3 1 2281.28 2134.14 20.82 o 1 3 1 682.33 608.16 5.92 o 2 3 1 299.19 302.65 5.47 o 3 3 1 149.03 137.99 1.66 o 4 3 1 274.13 254.38 2.97 o 5 3 1 112.33 108.83 1.53 o 6 3 1 455.79 446.30 5.52 o 7 3 1 409.57 427.96 6.18 o 8 3 1 0.85 0.40 1.03 o 9 3 1 13.59 12.36 1.96 o 10 3 1 19.62 14.88 1.78 o 11 3 1 9.85 5.43 1.46 o 12 3 1 11.78 6.70 1.59 o -13 4 1 9.10 8.37 1.76 o -12 4 1 7.17 5.23 1.71 o -11 4 1 13.13 7.30 1.43 o -10 4 1 54.01 54.08 3.67 o -9 4 1 173.00 171.51 4.29 o -8 4 1 25.70 21.31 1.09 o -7 4 1 556.04 539.75 5.98 o -6 4 1 13.87 16.14 0.87 o -5 4 1 73.17 59.11 1.28 o -4 4 1 22.75 18.16 0.71 o -3 4 1 349.00 340.08 3.57 o -2 4 1 705.45 671.64 6.86 o -1 4 1 9.83 10.24 0.70 o 0 4 1 1337.51 1225.39 12.17 o 1 4 1 153.61 148.51 1.71 o 2 4 1 152.97 110.42 1.43 o 3 4 1 82.97 87.16 1.47 o 4 4 1 28.36 24.15 1.52 o 5 4 1 137.25 129.69 2.47 o 6 4 1 251.51 241.25 3.55 o 7 4 1 421.36 440.65 5.10 o 8 4 1 111.31 105.01 2.14 o 9 4 1 2.03 0.91 1.07 o 10 4 1 0.87 1.31 1.28 o 11 4 1 0.27 -1.06 1.34 o 12 4 1 11.11 7.19 1.51 o -12 5 1 14.79 10.25 1.73 o -11 5 1 86.27 94.24 3.02 o -10 5 1 21.09 19.04 1.49 o -9 5 1 0.00 0.37 0.67 o -8 5 1 1.22 -0.29 0.70 o -7 5 1 5.64 5.59 0.76 o -6 5 1 18.88 18.37 1.15 o -5 5 1 56.55 57.53 1.24 o -4 5 1 1.81 0.09 0.35 o -3 5 1 1144.84 1262.58 11.80 o -2 5 1 232.70 240.91 3.37 o -1 5 1 785.84 839.55 9.90 o 0 5 1 80.44 77.58 1.15 o 1 5 1 1555.33 1682.44 31.94 o 2 5 1 12.22 14.89 1.42 o 3 5 1 38.12 44.00 0.95 o 4 5 1 258.47 251.05 3.10 o 5 5 1 11.42 12.90 1.09 o 6 5 1 195.65 188.09 3.59 o 7 5 1 0.04 0.22 0.79 o 8 5 1 37.33 36.73 2.94 o 9 5 1 2.21 0.91 1.20 o 10 5 1 0.62 0.17 1.23 o 11 5 1 13.56 7.87 1.60 o 12 5 1 0.75 -1.54 1.55 o -12 6 1 250.12 229.65 5.97 o -11 6 1 10.75 9.08 1.85 o -10 6 1 70.20 71.63 2.32 o -9 6 1 47.69 44.50 1.60 o -8 6 1 32.71 30.64 2.06 o -7 6 1 1342.03 1468.94 15.86 o -6 6 1 62.49 57.91 1.62 o -5 6 1 278.14 295.64 3.82 o -4 6 1 107.43 107.39 1.67 o -3 6 1 550.76 608.98 6.21 o -2 6 1 41.55 53.52 1.13 o -1 6 1 101.40 91.44 1.77 o 0 6 1 873.32 904.08 15.09 o 1 6 1 693.53 753.17 12.15 o 2 6 1 11.12 6.51 0.62 o 3 6 1 617.77 696.00 6.77 o 4 6 1 229.67 229.42 4.35 o 5 6 1 87.99 92.47 6.28 o 6 6 1 523.55 547.55 6.18 o 7 6 1 68.97 69.33 1.90 o 8 6 1 248.19 271.61 4.96 o 9 6 1 47.96 37.39 2.72 o 10 6 1 37.46 30.99 2.24 o 11 6 1 0.99 0.58 1.58 o -12 7 1 132.89 137.64 12.28 o -11 7 1 256.49 279.37 8.39 o -10 7 1 426.77 478.67 15.58 o -9 7 1 10.81 8.09 1.11 o -8 7 1 428.68 476.86 5.97 o -7 7 1 34.42 35.94 1.73 o -6 7 1 12.72 10.01 1.40 o -5 7 1 85.58 93.27 1.83 o -4 7 1 6.63 10.57 0.73 o -3 7 1 5.11 2.94 0.50 o -2 7 1 2.17 2.95 0.43 o -1 7 1 135.68 125.18 2.05 o 0 7 1 429.98 188.76 7.71 o 1 7 1 21.00 25.84 0.92 o 2 7 1 22.14 23.65 1.33 o 3 7 1 5.78 3.85 0.62 o 4 7 1 988.72 1036.81 10.82 o 5 7 1 59.93 63.73 1.67 o 6 7 1 301.70 333.54 4.67 o 7 7 1 1.23 2.55 0.90 o 8 7 1 119.77 132.79 2.86 o 9 7 1 40.12 37.39 3.22 o 10 7 1 6.52 4.60 1.56 o 11 7 1 37.00 30.53 2.84 o -11 8 1 6.06 5.52 1.83 o -10 8 1 85.74 99.23 2.76 o -9 8 1 172.76 203.42 4.06 o -8 8 1 17.46 20.80 2.31 o -7 8 1 22.24 25.79 1.40 o -6 8 1 125.64 131.63 3.17 o -5 8 1 113.43 115.37 2.26 o -4 8 1 8.77 8.56 0.74 o -3 8 1 4.56 2.88 0.65 o -2 8 1 31.43 24.96 1.06 o -1 8 1 778.86 825.58 18.88 o 0 8 1 89.01 90.22 1.78 o 1 8 1 288.92 305.34 4.07 o 2 8 1 133.57 146.41 2.44 o 3 8 1 370.77 382.49 4.41 o 4 8 1 172.61 174.48 2.68 o 5 8 1 1209.24 1424.60 15.43 o 6 8 1 15.27 16.72 1.25 o 7 8 1 73.74 77.60 2.32 o 8 8 1 233.91 276.67 4.87 o 9 8 1 2.25 2.09 1.29 o 10 8 1 52.47 39.73 2.68 o -10 9 1 98.19 114.59 5.89 o -9 9 1 134.49 156.29 4.95 o -8 9 1 42.35 41.46 1.98 o -7 9 1 130.56 142.26 2.82 o -6 9 1 315.03 342.65 4.66 o -5 9 1 96.67 115.87 2.26 o -4 9 1 32.76 26.58 1.74 o -3 9 1 11.30 9.31 1.11 o -2 9 1 0.03 -0.38 0.65 o -1 9 1 268.50 287.73 4.27 o 0 9 1 92.99 85.09 2.22 o 1 9 1 32.41 33.29 1.36 o 2 9 1 265.67 269.22 5.73 o 3 9 1 54.08 54.04 1.52 o 4 9 1 70.13 62.64 1.82 o 5 9 1 65.07 66.87 1.90 o 6 9 1 4.33 3.46 0.84 o 7 9 1 292.60 332.46 7.42 o 8 9 1 2.91 3.07 1.21 o 9 9 1 1.83 -0.14 1.24 o 10 9 1 68.18 23.13 6.28 o -9 10 1 6.51 1.84 1.48 o -8 10 1 9.57 7.67 1.57 o -7 10 1 57.15 65.52 2.31 o -6 10 1 36.58 38.62 2.27 o -5 10 1 106.56 125.50 4.29 o -4 10 1 66.30 66.41 1.74 o -3 10 1 5.42 3.41 0.74 o -2 10 1 10.36 7.76 0.94 o 0 10 1 32.38 27.85 1.86 o 1 10 1 202.87 196.30 3.64 o 2 10 1 84.27 86.24 2.32 o 3 10 1 209.57 218.71 3.12 o 4 10 1 16.66 14.83 2.02 o 5 10 1 1.42 3.25 0.95 o 6 10 1 44.58 49.25 1.94 o 7 10 1 0.38 -1.17 1.17 o 8 10 1 11.96 39.41 4.00 o 9 10 1 8.69 2.84 1.68 o -8 11 1 13.99 10.15 1.77 o -7 11 1 6.46 2.84 1.32 o -6 11 1 0.41 -1.34 1.34 o -5 11 1 11.15 6.08 1.24 o -4 11 1 3.84 2.26 1.01 o -3 11 1 33.97 35.02 1.65 o -2 11 1 2.75 0.03 0.98 o -1 11 1 45.10 40.57 1.85 o 0 11 1 12.73 6.51 0.80 o 1 11 1 30.81 24.78 1.53 o 2 11 1 13.57 6.37 0.99 o 3 11 1 0.61 -0.41 0.94 o 4 11 1 15.51 10.85 1.18 o 5 11 1 29.93 27.27 3.83 o 6 11 1 17.98 15.51 2.02 o 7 11 1 16.99 15.00 1.56 o 8 11 1 1.16 4.63 4.67 o -7 12 1 28.80 20.08 2.72 o -6 12 1 11.69 6.61 1.76 o -5 12 1 41.39 45.12 4.00 o -4 12 1 237.83 277.51 5.44 o -3 12 1 38.49 35.29 2.85 o -2 12 1 7.09 4.64 0.87 o -1 12 1 74.17 79.49 2.41 o 0 12 1 1.60 0.62 0.95 o 1 12 1 1.88 1.76 0.87 o 2 12 1 0.13 -1.03 1.03 o 3 12 1 13.86 8.46 1.09 o 4 12 1 36.24 35.49 2.49 o 5 12 1 41.96 36.79 2.70 o 6 12 1 38.56 27.25 4.28 o -5 13 1 3.64 0.83 1.39 o -4 13 1 81.84 95.72 4.29 o -3 13 1 7.13 3.30 1.24 o -2 13 1 2.42 0.95 0.92 o -1 13 1 4.89 4.19 1.07 o 0 13 1 31.83 27.35 2.18 o 1 13 1 2.73 -1.30 1.30 o 2 13 1 3.65 3.47 1.28 o 3 13 1 7.17 5.86 2.14 o 4 13 1 11.58 7.70 1.77 o -2 14 1 7.05 4.57 3.14 o -1 14 1 0.09 0.70 2.97 o 0 14 1 71.99 75.27 7.58 o 1 14 1 16.42 11.25 6.71 o -14 0 2 0.51 -2.68 2.68 o -13 0 2 8.72 5.27 2.46 o -12 0 2 127.07 136.38 7.42 o -11 0 2 127.48 110.54 3.01 o -10 0 2 313.67 307.53 8.85 o -9 0 2 127.90 143.24 2.88 o -8 0 2 138.35 165.85 12.42 o -7 0 2 3868.99 4010.50 48.26 o -6 0 2 4260.25 4794.37 107.52 o -5 0 2 4533.26 4783.64 183.33 o -4 0 2 23266.37 24381.67 555.71 o -3 0 2 9138.96 8546.67 143.67 o -2 0 2 8155.93 7560.01 218.32 o -1 0 2 11088.56 10377.00 156.19 o 0 0 2 7384.75 6857.31 156.63 o 1 0 2 4750.46 4361.69 65.71 o 2 0 2 1640.43 1298.22 20.28 o 3 0 2 309.45 282.21 7.14 o 4 0 2 61.81 60.83 3.00 o 5 0 2 333.42 327.13 4.44 o 6 0 2 314.96 313.71 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