#------------------------------------------------------------------------------ #$Date: 2019-02-03 22:01:58 +0200 (Sun, 03 Feb 2019) $ #$Revision: 213452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021472.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_2021472 _cell_angle_alpha 90.000 _cell_angle_beta 113.686 _cell_angle_gamma 90.000 _cell_length_a 11.3482 _cell_length_b 7.3589 _cell_length_c 11.8714 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8305 _cod_data_source_file ky3152IIsup3.hkl _cod_data_source_block II _shelx_title ' (II)_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -8 0 27.44 28.43 1.50 o 1 -8 0 66.81 63.95 1.80 o 2 -8 0 108.39 106.45 3.52 o 3 -8 0 0.72 1.22 0.40 o 4 -8 0 141.89 157.70 3.01 o 5 -8 0 59.98 60.18 1.95 o 1 -7 0 138.37 139.40 2.44 o 2 -7 0 74.34 68.48 1.75 o 3 -7 0 50.79 52.12 1.57 o 4 -7 0 21.67 22.76 1.34 o 5 -7 0 20.36 17.88 1.26 o 6 -7 0 3.88 4.12 0.74 o 7 -7 0 43.98 44.93 2.40 o 0 -6 0 440.57 459.55 7.02 o 1 -6 0 44.95 46.07 1.82 o 2 -6 0 177.07 172.99 2.55 o 3 -6 0 27.90 27.99 1.31 o 4 -6 0 190.06 190.35 3.50 o 5 -6 0 40.98 40.85 1.71 o 6 -6 0 53.44 57.16 2.13 o 7 -6 0 7.54 6.92 0.87 o 8 -6 0 22.29 22.96 1.54 o 9 -6 0 99.38 98.58 5.57 o 1 -5 0 56.83 52.79 1.26 o 2 -5 0 142.19 133.18 2.51 o 3 -5 0 185.52 188.12 3.09 o 4 -5 0 5.16 5.50 0.85 o 5 -5 0 198.99 202.02 3.54 o 6 -5 0 52.71 48.56 2.51 o 7 -5 0 3.50 3.38 0.62 o 8 -5 0 9.11 5.78 0.77 o 9 -5 0 0.73 0.38 0.72 o 10 -5 0 63.79 61.46 3.72 o 0 -4 0 782.53 768.01 7.29 o 1 -4 0 217.23 207.62 2.21 o 2 -4 0 752.81 802.15 5.85 o 3 -4 0 131.53 118.69 2.24 o 4 -4 0 57.49 56.66 2.31 o 5 -4 0 171.29 174.17 3.10 o 6 -4 0 58.96 56.62 1.90 o 7 -4 0 313.73 314.55 4.77 o 8 -4 0 7.36 7.48 0.84 o 9 -4 0 126.17 132.12 3.52 o 10 -4 0 0.15 0.04 0.55 o 11 -4 0 10.94 9.76 1.66 o 1 -3 0 630.62 645.14 4.29 o 2 -3 0 56.21 47.44 1.20 o 3 -3 0 926.66 947.85 9.86 o 4 -3 0 12.52 10.86 0.67 o 5 -3 0 314.74 346.83 4.15 o 6 -3 0 244.13 238.51 5.76 o 7 -3 0 416.40 397.38 5.12 o 8 -3 0 119.28 120.20 3.06 o 9 -3 0 18.20 18.58 1.32 o 10 -3 0 54.35 52.46 2.30 o 11 -3 0 156.72 163.97 6.03 o 1 -2 0 290.53 290.36 4.08 o 3 -2 0 297.87 327.05 6.69 o 4 -2 0 122.68 111.42 3.42 o 5 -2 0 291.66 315.79 4.68 o 6 -2 0 111.23 110.88 2.43 o 7 -2 0 239.27 237.43 3.84 o 8 -2 0 95.27 91.71 2.58 o 9 -2 0 349.44 361.77 7.97 o 10 -2 0 159.53 161.83 4.08 o 11 -2 0 112.54 107.34 3.43 o 12 -2 0 7.70 6.68 1.45 o 2 -1 0 735.05 738.22 7.57 o 3 -1 0 1184.10 1161.57 11.62 o 4 -1 0 11.18 8.45 0.55 o 5 -1 0 547.06 613.34 5.05 o 6 -1 0 492.91 502.98 6.74 o 7 -1 0 1309.23 1357.20 14.08 o 8 -1 0 111.05 111.81 2.82 o 9 -1 0 51.11 50.91 2.05 o 10 -1 0 333.29 336.98 7.63 o 11 -1 0 242.87 244.47 6.28 o 12 -1 0 18.79 15.36 2.06 o 2 0 0 53.68 58.00 2.43 o 3 0 0 591.33 534.42 7.05 o 4 0 0 29.20 15.90 3.05 o 5 0 0 55.26 65.16 4.26 o 6 0 0 369.06 379.01 4.36 o 7 0 0 136.83 138.85 4.15 o 8 0 0 590.07 588.43 6.39 o 9 0 0 663.29 686.30 7.43 o 10 0 0 187.15 176.97 4.05 o 11 0 0 52.48 47.23 3.63 o 12 0 0 2.74 0.62 1.02 o 2 1 0 754.79 758.25 14.74 o 3 1 0 1186.63 1162.48 23.57 o 4 1 0 10.75 8.38 0.55 o 5 1 0 551.61 614.80 5.10 o 6 1 0 493.88 513.58 5.14 o 7 1 0 1303.49 1357.72 18.71 o 8 1 0 114.04 111.18 2.81 o 9 1 0 51.29 49.27 2.01 o 10 1 0 331.90 347.77 13.96 o 11 1 0 242.40 245.56 5.11 o 12 1 0 19.13 14.34 1.97 o 1 2 0 295.04 290.33 3.26 o 3 2 0 298.12 331.29 3.11 o 4 2 0 126.01 114.45 2.34 o 5 2 0 300.74 343.95 4.83 o 6 2 0 108.59 104.22 2.36 o 7 2 0 239.56 239.02 3.86 o 8 2 0 90.68 87.87 2.54 o 9 2 0 345.44 356.54 5.46 o 10 2 0 155.81 162.81 4.03 o 11 2 0 112.14 111.40 3.60 o 12 2 0 8.23 9.91 1.72 o 1 3 0 619.97 712.86 6.16 o 2 3 0 56.18 39.18 1.57 o 3 3 0 917.96 993.63 37.70 o 4 3 0 12.64 12.01 0.72 o 5 3 0 318.35 357.14 4.18 o 6 3 0 237.36 232.91 5.18 o 7 3 0 406.66 400.49 5.17 o 8 3 0 120.80 123.93 3.08 o 9 3 0 18.23 19.92 1.36 o 10 3 0 53.06 54.49 2.36 o 11 3 0 155.38 163.22 4.30 o 2 4 0 752.61 800.14 7.73 o 3 4 0 133.29 124.14 3.23 o 4 4 0 53.80 51.24 2.19 o 5 4 0 175.50 171.90 3.12 o 6 4 0 60.79 58.17 3.79 o 7 4 0 311.74 324.13 4.82 o 8 4 0 7.42 8.39 0.90 o 9 4 0 125.12 126.47 3.46 o 10 4 0 0.23 1.14 0.55 o 11 4 0 10.72 10.34 1.69 o 2 5 0 145.29 137.44 3.63 o 3 5 0 180.92 177.72 4.28 o 4 5 0 4.82 4.49 0.74 o 5 5 0 199.41 203.39 4.99 o 6 5 0 51.10 49.18 2.62 o 7 5 0 2.99 2.56 0.49 o 8 5 0 8.61 6.87 0.86 o 9 5 0 0.74 0.82 0.52 o 10 5 0 64.14 58.84 2.60 o 3 6 0 27.30 28.74 1.88 o 4 6 0 195.13 193.57 4.99 o 5 6 0 42.84 42.47 2.49 o 6 6 0 53.98 58.29 3.05 o 7 6 0 7.81 7.36 1.23 o 8 6 0 23.59 23.39 2.28 o 9 6 0 97.84 94.57 4.56 o 4 7 0 22.40 25.54 2.03 o 5 7 0 21.14 18.46 1.82 o 6 7 0 3.49 2.15 1.02 o 7 7 0 44.75 47.61 3.14 o -5 -8 1 55.75 53.03 1.79 o -4 -8 1 256.61 261.48 5.44 o -3 -8 1 59.71 59.75 1.76 o -2 -8 1 129.14 132.57 2.55 o -1 -8 1 52.79 56.53 1.65 o 0 -8 1 52.21 60.86 1.50 o 1 -8 1 148.10 158.93 2.86 o 2 -8 1 35.07 32.70 1.36 o 3 -8 1 36.74 34.26 1.41 o 4 -8 1 72.70 76.79 2.63 o -8 -7 1 67.19 62.81 2.56 o -7 -7 1 104.87 100.70 3.08 o -6 -7 1 73.35 82.07 5.85 o -5 -7 1 33.58 31.84 1.59 o -4 -7 1 39.26 43.18 1.46 o -3 -7 1 38.14 39.87 1.34 o -2 -7 1 13.30 13.43 0.97 o -1 -7 1 199.88 201.07 3.62 o 0 -7 1 15.43 14.59 0.81 o 1 -7 1 12.32 11.22 0.74 o 2 -7 1 104.27 101.72 2.61 o 3 -7 1 75.19 78.48 1.97 o 4 -7 1 3.51 4.93 1.34 o 5 -7 1 9.82 9.55 0.97 o 6 -7 1 19.13 15.81 1.25 o 7 -7 1 85.36 86.48 2.95 o -9 -6 1 30.79 30.06 1.83 o -8 -6 1 15.09 15.43 3.60 o -7 -6 1 41.10 37.91 2.12 o -6 -6 1 8.28 8.52 1.26 o -5 -6 1 6.07 5.53 1.52 o -4 -6 1 671.90 692.53 6.55 o -3 -6 1 196.97 201.12 3.78 o -2 -6 1 194.62 202.97 2.68 o -1 -6 1 68.65 66.05 1.65 o 0 -6 1 69.45 71.40 5.11 o 1 -6 1 8.71 8.05 0.57 o 2 -6 1 58.21 60.18 1.53 o 3 -6 1 32.37 33.70 1.44 o 4 -6 1 57.45 54.34 2.09 o 5 -6 1 59.01 62.78 2.15 o 6 -6 1 46.45 44.06 1.90 o 7 -6 1 8.04 5.66 0.81 o 8 -6 1 155.41 144.95 3.81 o -10 -5 1 62.50 58.10 4.14 o -9 -5 1 90.86 86.72 2.91 o -8 -5 1 28.12 25.61 2.31 o -7 -5 1 81.85 75.43 2.39 o -6 -5 1 33.08 28.59 4.34 o -5 -5 1 668.52 668.41 6.31 o -4 -5 1 81.40 80.63 2.40 o -3 -5 1 370.11 364.82 4.21 o -2 -5 1 254.82 244.37 2.66 o -1 -5 1 34.84 30.13 0.92 o 0 -5 1 18.75 19.84 0.95 o 1 -5 1 7.62 6.19 0.46 o 2 -5 1 214.83 211.16 3.13 o 3 -5 1 579.19 596.76 5.52 o 4 -5 1 56.47 56.09 1.82 o 5 -5 1 83.54 84.48 2.35 o 6 -5 1 55.90 53.47 2.00 o 7 -5 1 93.60 93.02 2.76 o 8 -5 1 2.10 1.81 0.78 o 9 -5 1 18.89 20.42 1.53 o -11 -4 1 11.11 9.40 1.13 o -10 -4 1 101.25 106.39 3.29 o -9 -4 1 106.85 106.29 3.09 o -8 -4 1 163.47 158.24 6.45 o -7 -4 1 152.92 146.64 3.18 o -6 -4 1 0.83 1.11 0.36 o -5 -4 1 22.43 23.27 2.31 o -4 -4 1 465.01 450.87 4.52 o -3 -4 1 42.31 43.70 1.97 o -2 -4 1 636.53 670.70 5.22 o -1 -4 1 215.71 207.03 2.11 o 0 -4 1 348.80 343.76 8.03 o 1 -4 1 1258.42 1303.85 9.94 o 2 -4 1 269.17 276.51 3.23 o 3 -4 1 639.68 687.19 6.37 o 4 -4 1 47.71 45.01 1.51 o 5 -4 1 72.42 68.91 1.99 o 6 -4 1 58.98 59.51 1.99 o 7 -4 1 56.49 51.05 1.97 o 8 -4 1 159.97 149.52 3.59 o 9 -4 1 126.67 133.43 3.60 o 10 -4 1 109.76 111.83 4.83 o -12 -3 1 3.86 4.28 1.35 o -11 -3 1 42.52 45.31 2.25 o -10 -3 1 83.39 76.17 2.71 o -9 -3 1 283.93 282.33 8.43 o -8 -3 1 120.81 116.06 2.92 o -7 -3 1 292.62 287.38 4.27 o -6 -3 1 190.18 185.86 3.19 o -5 -3 1 103.91 97.30 2.14 o -4 -3 1 1185.16 1298.32 7.15 o -3 -3 1 543.44 535.98 5.65 o -2 -3 1 1079.13 1111.24 5.58 o -1 -3 1 756.14 774.70 5.08 o 0 -3 1 101.55 95.88 1.53 o 1 -3 1 156.82 157.48 2.03 o 2 -3 1 200.59 180.34 2.34 o 3 -3 1 306.00 318.01 3.44 o 4 -3 1 1.35 1.34 0.32 o 5 -3 1 34.57 32.54 1.48 o 6 -3 1 131.77 123.03 2.74 o 7 -3 1 337.30 331.98 4.83 o 8 -3 1 127.41 133.54 3.27 o 9 -3 1 31.85 31.83 1.75 o 10 -3 1 22.25 20.81 2.60 o 11 -3 1 12.55 13.02 1.85 o -12 -2 1 89.17 84.17 4.46 o -11 -2 1 0.15 0.42 0.55 o -10 -2 1 169.86 172.81 3.98 o -9 -2 1 586.00 605.94 6.96 o -8 -2 1 218.71 212.81 3.83 o -7 -2 1 171.19 167.20 3.78 o -6 -2 1 72.90 75.36 1.96 o -5 -2 1 18.03 19.83 1.17 o -4 -2 1 474.40 488.26 4.10 o -3 -2 1 193.38 197.88 2.32 o -1 -2 1 358.97 368.55 2.59 o 0 -2 1 578.17 579.08 3.66 o 2 -2 1 648.56 672.96 6.74 o 3 -2 1 1001.15 1084.82 10.28 o 4 -2 1 3.39 3.33 0.41 o 5 -2 1 136.32 131.04 2.53 o 6 -2 1 48.69 51.16 1.71 o 7 -2 1 54.09 49.16 1.80 o 8 -2 1 158.38 163.41 5.78 o 9 -2 1 182.15 187.73 4.07 o 10 -2 1 307.83 307.18 5.54 o 11 -2 1 177.60 195.73 6.59 o -12 -1 1 68.41 64.47 3.88 o -11 -1 1 112.70 108.77 4.34 o -10 -1 1 173.73 175.69 3.94 o -9 -1 1 125.34 125.61 3.14 o -8 -1 1 9.66 8.91 0.82 o -7 -1 1 284.03 263.18 3.87 o -6 -1 1 248.28 233.60 4.06 o -5 -1 1 51.37 42.78 1.31 o -4 -1 1 861.42 918.41 10.56 o -3 -1 1 477.52 443.46 8.20 o 1 -1 1 161.12 145.90 1.39 o 2 -1 1 619.91 578.11 9.40 o 3 -1 1 153.61 155.38 2.89 o 4 -1 1 502.37 506.38 8.77 o 5 -1 1 121.63 127.71 3.88 o 6 -1 1 332.29 341.46 4.30 o 7 -1 1 710.65 720.18 8.97 o 8 -1 1 142.26 138.59 3.22 o 9 -1 1 802.86 834.73 8.45 o 10 -1 1 36.93 31.30 1.77 o 11 -1 1 23.21 23.70 3.80 o 12 -1 1 1.11 1.17 1.02 o -12 0 1 3.70 1.94 0.95 o -11 0 1 18.65 17.10 2.60 o -10 0 1 36.54 36.13 1.81 o -9 0 1 602.02 617.67 6.91 o -8 0 1 710.51 738.82 7.00 o -7 0 1 141.11 116.09 2.55 o -6 0 1 0.54 0.30 0.43 o -5 0 1 93.83 82.88 1.78 o -4 0 1 374.85 343.32 3.19 o -3 0 1 726.99 718.03 9.66 o 1 0 1 126.87 112.84 1.63 o 2 0 1 909.21 880.31 5.02 o 3 0 1 107.99 104.41 1.94 o 4 0 1 33.41 26.81 1.03 o 5 0 1 960.07 990.37 6.61 o 6 0 1 1.73 1.48 0.32 o 7 0 1 10.02 9.96 0.84 o 8 0 1 1366.25 1400.30 10.14 o 9 0 1 411.41 407.44 12.17 o 10 0 1 180.76 180.10 4.18 o 11 0 1 4.51 2.62 0.76 o 12 0 1 33.79 26.99 2.65 o -12 1 1 66.37 60.23 3.72 o -11 1 1 110.32 100.99 5.48 o -10 1 1 169.10 175.98 3.96 o -9 1 1 126.82 131.61 6.45 o -8 1 1 9.46 8.13 1.72 o -7 1 1 284.63 260.01 3.86 o -6 1 1 253.45 243.66 7.09 o -5 1 1 51.52 42.62 2.11 o -4 1 1 862.25 926.97 9.79 o -3 1 1 479.71 447.63 8.82 o 1 1 1 164.60 152.02 1.42 o 2 1 1 632.71 554.83 39.18 o 3 1 1 161.91 140.49 28.34 o 4 1 1 497.38 466.34 38.75 o 5 1 1 122.19 122.81 2.36 o 6 1 1 332.44 336.07 4.26 o 7 1 1 710.37 727.26 7.05 o 8 1 1 142.71 132.98 3.88 o 9 1 1 800.85 847.57 8.55 o 10 1 1 37.33 37.76 4.28 o 11 1 1 22.96 21.98 1.64 o 12 1 1 1.23 1.97 1.11 o -12 2 1 90.05 89.43 4.59 o -11 2 1 0.13 0.09 0.89 o -10 2 1 172.34 182.18 4.09 o -9 2 1 580.50 608.60 9.88 o -8 2 1 216.30 209.13 3.81 o -7 2 1 173.08 175.51 3.74 o -6 2 1 72.45 72.39 1.90 o -5 2 1 15.92 15.24 0.81 o -4 2 1 484.52 499.08 4.97 o -3 2 1 189.31 196.67 2.32 o -1 2 1 354.10 363.94 4.03 o 0 2 1 561.74 582.53 3.69 o 2 2 1 646.64 653.51 10.26 o 3 2 1 1005.75 1095.53 15.23 o 4 2 1 4.07 3.52 0.40 o 5 2 1 132.12 135.33 4.45 o 6 2 1 45.79 50.45 1.70 o 7 2 1 53.78 52.01 1.87 o 8 2 1 155.03 152.56 3.42 o 9 2 1 181.05 188.57 4.09 o 10 2 1 307.19 316.29 5.62 o 11 2 1 178.52 196.76 9.91 o -12 3 1 3.39 4.43 1.32 o -11 3 1 43.55 44.88 2.23 o -10 3 1 82.45 80.98 2.82 o -9 3 1 282.15 279.68 4.85 o -8 3 1 122.36 122.86 4.36 o -7 3 1 291.01 290.59 4.32 o -6 3 1 185.70 179.37 3.13 o -5 3 1 107.36 105.10 2.22 o -4 3 1 1184.93 1285.89 7.12 o -3 3 1 547.51 535.79 4.95 o -2 3 1 1057.78 1102.06 8.59 o -1 3 1 742.68 771.18 6.89 o 1 3 1 153.38 150.58 2.59 o 2 3 1 195.95 178.28 3.11 o 3 3 1 316.31 330.24 3.47 o 4 3 1 1.60 0.99 0.28 o 5 3 1 34.86 33.70 1.34 o 6 3 1 128.32 120.77 2.83 o 7 3 1 331.87 342.90 4.90 o 8 3 1 125.97 130.65 3.24 o 9 3 1 31.22 31.51 2.62 o 10 3 1 21.52 20.87 3.26 o 11 3 1 12.17 11.57 1.82 o -11 4 1 11.04 11.30 1.69 o -10 4 1 101.78 108.34 3.32 o -9 4 1 102.95 97.18 3.20 o -8 4 1 161.33 151.71 4.00 o -7 4 1 151.18 147.51 3.21 o -6 4 1 0.91 2.38 0.47 o -5 4 1 20.90 19.30 1.02 o -4 4 1 470.64 463.31 6.80 o -3 4 1 42.35 44.81 2.03 o -2 4 1 636.02 677.96 7.48 o 1 4 1 1241.34 1297.14 8.83 o 2 4 1 266.40 288.11 4.43 o 3 4 1 640.16 695.75 7.42 o 4 4 1 44.59 43.30 2.03 o 5 4 1 71.54 69.06 2.01 o 6 4 1 58.43 59.62 2.00 o 7 4 1 56.50 51.33 1.98 o 8 4 1 161.00 160.17 3.71 o 9 4 1 126.46 130.35 3.57 o 10 4 1 108.52 114.56 3.55 o -10 5 1 65.05 64.75 2.69 o -9 5 1 90.19 85.29 2.88 o -8 5 1 28.61 26.07 1.53 o -7 5 1 81.63 75.45 2.60 o -6 5 1 33.86 30.62 2.09 o -5 5 1 667.05 671.22 9.33 o -4 5 1 80.93 81.15 3.11 o -3 5 1 369.11 362.18 6.31 o 2 5 1 216.91 216.81 4.28 o 3 5 1 583.57 595.76 7.48 o 4 5 1 56.50 57.55 2.46 o 5 5 1 83.26 79.67 3.14 o 6 5 1 55.43 57.33 2.83 o 7 5 1 93.59 90.73 3.40 o 8 5 1 2.62 3.84 0.91 o 9 5 1 18.83 20.17 1.50 o -9 6 1 30.21 33.48 2.80 o -8 6 1 15.43 13.57 1.79 o -7 6 1 42.31 41.95 2.80 o -6 6 1 8.47 6.52 1.17 o -5 6 1 6.41 7.69 1.26 o -4 6 1 677.53 717.08 9.88 o 3 6 1 32.21 31.76 1.91 o 4 6 1 59.71 55.73 2.65 o 5 6 1 61.38 63.86 2.99 o 6 6 1 48.53 46.41 2.68 o 7 6 1 8.02 6.62 1.20 o 8 6 1 154.53 145.10 5.32 o -8 7 1 67.56 61.39 3.72 o -7 7 1 104.84 109.22 4.68 o -6 7 1 74.18 81.89 3.91 o -5 7 1 31.95 33.21 2.43 o 4 7 1 3.23 3.69 0.89 o 5 7 1 9.79 10.06 1.35 o 6 7 1 20.51 19.69 1.91 o 7 7 1 85.18 86.63 4.09 o -5 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