#------------------------------------------------------------------------------ #$Date: 2020-07-22 08:19:20 +0300 (Wed, 22 Jul 2020) $ #$Revision: 254475 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243505.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_2243505 _cell_angle_alpha 90.000 _cell_angle_beta 96.998 _cell_angle_gamma 90.000 _cell_length_a 13.2866 _cell_length_b 11.6974 _cell_length_c 14.8089 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8035 _cod_data_source_file zl2791IVsup10.hkl _cod_data_source_block IV _shelx_title ' berry822_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 423.66 _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 2210.04 2987.25 62.51 o 2 0 0 66451.55 86674.57 1508.08 o 3 0 0 24322.69 28814.92 544.13 o 4 0 0 1464.60 2070.47 70.54 o 5 0 0 34678.73 36959.34 640.60 o 6 0 0 14242.72 16113.48 292.13 o 7 0 0 8169.81 8331.06 172.31 o 8 0 0 852.36 842.46 53.42 o 9 0 0 351.96 397.12 40.02 o 10 0 0 7083.64 6127.22 188.46 o 11 0 0 3228.29 3106.25 121.22 o 12 0 0 3224.26 2934.49 111.67 o 13 0 0 2715.16 2800.37 211.01 o 14 0 0 31.85 24.47 27.55 o 15 0 0 4678.87 5137.41 172.73 o 16 0 0 2179.17 2590.69 147.88 o 1 1 0 22.80 198.60 17.71 o 2 1 0 12791.70 17892.42 265.58 o 3 1 0 112.26 250.54 19.75 o 4 1 0 84831.97 99652.51 1256.07 o 5 1 0 246.04 302.94 21.24 o 6 1 0 44336.55 46847.21 554.82 o 7 1 0 5633.48 5943.09 97.73 o 8 1 0 2195.38 2274.46 56.45 o 9 1 0 4024.60 3823.40 80.34 o 10 1 0 530.48 553.60 38.10 o 11 1 0 99.38 112.69 28.61 o 12 1 0 932.11 818.47 45.01 o 13 1 0 11.66 7.35 21.84 o 14 1 0 5888.69 6162.12 140.75 o 15 1 0 25.77 24.25 16.19 o 16 1 0 1314.12 1594.63 61.08 o 0 2 0 664.36 1010.31 34.96 o 1 2 0 390.08 908.48 24.54 o 2 2 0 25066.83 32729.88 404.72 o 3 2 0 94231.80 110487.56 1381.75 o 4 2 0 10227.80 12139.86 169.70 o 5 2 0 26046.66 26248.11 315.62 o 6 2 0 52.59 118.49 17.55 o 7 2 0 53.57 60.53 16.70 o 8 2 0 13848.17 13154.75 197.74 o 9 2 0 1836.87 1738.98 47.82 o 10 2 0 10947.96 9818.84 203.63 o 11 2 0 839.63 798.30 44.67 o 12 2 0 3286.92 2984.80 81.86 o 13 2 0 21.49 57.06 23.22 o 14 2 0 16.12 9.00 20.91 o 15 2 0 4.52 8.14 14.80 o 16 2 0 2.55 3.28 13.71 o 1 3 0 12074.57 16690.04 213.97 o 2 3 0 26946.88 33846.60 436.85 o 3 3 0 9225.68 11306.12 148.39 o 4 3 0 11908.88 13389.42 172.64 o 5 3 0 11028.40 11311.59 149.91 o 6 3 0 200.85 280.85 19.55 o 7 3 0 167.64 202.65 20.09 o 8 3 0 137.33 128.89 20.32 o 9 3 0 799.96 799.65 33.13 o 10 3 0 44.67 30.46 21.44 o 11 3 0 4413.60 3957.46 92.12 o 12 3 0 564.77 536.49 36.43 o 13 3 0 161.16 105.58 24.92 o 14 3 0 2193.43 2152.35 64.34 o 15 3 0 448.19 394.92 29.73 o 16 3 0 111.46 134.25 65.95 o 0 4 0 27208.17 36315.85 679.99 o 1 4 0 52658.92 61738.15 709.80 o 2 4 0 25873.53 31143.28 355.85 o 3 4 0 653.11 1242.04 33.74 o 4 4 0 21952.99 22985.65 264.79 o 5 4 0 24459.40 24631.98 285.14 o 6 4 0 2384.68 2615.92 52.62 o 7 4 0 472.88 504.64 26.09 o 8 4 0 6600.46 6313.98 103.82 o 9 4 0 344.63 385.87 28.16 o 10 4 0 13169.47 11710.85 165.86 o 11 4 0 788.94 774.28 38.74 o 12 4 0 584.92 528.92 34.28 o 13 4 0 66.73 68.39 19.43 o 14 4 0 223.90 193.88 26.12 o 15 4 0 400.46 434.22 50.33 o 1 5 0 719.79 751.61 26.59 o 2 5 0 14844.65 15961.50 204.90 o 3 5 0 2814.14 3338.90 57.33 o 4 5 0 41193.64 42078.14 475.12 o 5 5 0 1884.13 2033.76 44.88 o 6 5 0 26941.09 25772.36 309.17 o 7 5 0 2063.94 2065.97 45.12 o 8 5 0 2099.40 2028.87 52.31 o 9 5 0 262.31 267.98 22.61 o 10 5 0 1454.43 1344.65 39.97 o 11 5 0 56.36 78.93 18.92 o 12 5 0 2297.67 2399.46 61.04 o 13 5 0 75.31 70.72 17.68 o 14 5 0 1673.96 1888.11 62.47 o 15 5 0 100.20 110.23 16.74 o 0 6 0 16439.48 16411.90 268.73 o 1 6 0 56874.99 55454.01 649.18 o 2 6 0 4369.94 4293.83 69.90 o 3 6 0 12363.72 12249.54 167.41 o 4 6 0 5068.25 4972.21 80.98 o 5 6 0 365.15 380.31 22.46 o 6 6 0 8372.30 7774.99 112.93 o 7 6 0 477.97 457.11 22.12 o 8 6 0 11654.48 10472.77 136.13 o 9 6 0 93.81 91.07 17.48 o 10 6 0 6818.48 6470.33 104.53 o 11 6 0 150.51 163.66 19.64 o 12 6 0 2687.00 2894.29 72.22 o 13 6 0 362.63 448.05 24.91 o 14 6 0 361.43 336.46 26.71 o 1 7 0 23050.38 21786.55 273.83 o 2 7 0 698.70 732.74 28.24 o 3 7 0 13735.39 12673.21 168.16 o 4 7 0 405.78 398.89 23.03 o 5 7 0 14462.85 13410.04 173.65 o 6 7 0 2814.00 2635.39 53.85 o 7 7 0 1247.08 1224.44 35.12 o 8 7 0 1589.74 1389.58 40.24 o 9 7 0 4119.01 3699.63 67.98 o 10 7 0 1441.37 1389.44 50.47 o 11 7 0 530.22 515.82 25.43 o 12 7 0 65.45 69.20 16.12 o 13 7 0 2685.78 2908.99 75.15 o 14 7 0 78.00 76.22 13.61 o 0 8 0 1233.72 1089.37 46.34 o 1 8 0 7114.14 6281.05 96.81 o 2 8 0 145.32 153.42 18.72 o 3 8 0 4527.65 3883.99 68.46 o 4 8 0 3779.36 3387.58 63.11 o 5 8 0 1064.82 1084.67 35.06 o 6 8 0 7934.09 7451.99 107.44 o 7 8 0 6913.69 6251.73 89.37 o 8 8 0 3903.30 3639.31 66.17 o 9 8 0 7792.80 7333.42 121.36 o 10 8 0 104.71 114.35 17.16 o 11 8 0 3597.71 3807.85 81.76 o 12 8 0 56.96 47.88 13.02 o 13 8 0 1725.58 2040.82 61.39 o 1 9 0 2667.06 2440.22 57.59 o 2 9 0 2955.59 2615.38 54.63 o 3 9 0 7000.47 5974.09 94.11 o 4 9 0 1012.21 984.37 33.90 o 5 9 0 3129.82 2739.76 54.41 o 6 9 0 545.63 558.00 25.64 o 7 9 0 1143.83 1199.30 36.78 o 8 9 0 240.96 264.15 19.26 o 9 9 0 25.60 13.51 14.28 o 10 9 0 25.01 21.96 13.87 o 11 9 0 427.80 435.71 23.04 o 12 9 0 1111.34 1254.31 39.84 o 0 10 0 552.98 439.05 34.65 o 1 10 0 1228.79 1089.01 38.38 o 2 10 0 600.82 656.74 28.34 o 3 10 0 174.35 217.72 19.38 o 4 10 0 37.24 35.64 17.02 o 5 10 0 52.17 61.73 16.22 o 6 10 0 8.56 13.29 13.40 o 7 10 0 764.31 725.02 26.87 o 8 10 0 1936.38 1780.51 44.73 o 9 10 0 130.77 110.53 16.83 o 10 10 0 315.03 336.19 24.51 o 11 10 0 358.26 382.45 33.11 o 1 11 0 1307.95 1247.84 39.85 o 2 11 0 199.80 183.83 19.47 o 3 11 0 7521.60 7089.37 111.08 o 4 11 0 152.73 128.34 17.07 o 5 11 0 4551.63 4601.49 84.71 o 6 11 0 134.28 144.88 18.30 o 7 11 0 451.79 487.18 26.21 o 8 11 0 216.50 201.20 19.63 o 9 11 0 43.55 23.74 12.03 o 10 11 0 20.37 19.77 11.65 o 0 12 0 141.44 126.67 23.69 o 1 12 0 6491.08 6639.90 121.53 o 2 12 0 257.38 278.00 21.14 o 3 12 0 815.03 883.24 31.72 o 4 12 0 2707.58 2841.89 66.21 o 5 12 0 686.62 712.11 28.74 o 6 12 0 189.23 171.37 18.93 o 7 12 0 5398.53 6203.49 118.77 o 8 12 0 41.76 47.29 12.92 o 9 12 0 3600.88 4499.97 167.60 o 1 13 0 21.70 28.08 15.91 o 2 13 0 251.22 299.95 23.00 o 3 13 0 2509.05 2756.61 66.53 o 4 13 0 2.37 11.79 12.09 o 5 13 0 2818.95 3251.71 82.27 o 6 13 0 20.28 32.96 12.51 o 7 13 0 3166.75 3700.88 178.07 o 0 14 0 464.94 411.75 35.93 o 1 14 0 631.05 686.67 53.39 o 2 14 0 7.26 13.79 10.84 o 3 14 0 679.91 794.69 42.30 o 4 14 0 2.47 -6.63 16.16 o -16 1 1 798.72 913.85 45.74 o -15 1 1 47.21 35.89 15.87 o -14 1 1 2792.79 2776.29 81.86 o -13 1 1 2174.05 1977.28 71.40 o -12 1 1 172.60 123.97 28.03 o -11 1 1 1104.06 1004.16 47.38 o -10 1 1 90.42 89.15 27.99 o -9 1 1 1556.48 1680.59 48.92 o -8 1 1 321.34 364.69 25.64 o -7 1 1 46393.21 47113.37 583.08 o -6 1 1 4850.57 5854.55 84.28 o -5 1 1 15957.94 18792.17 234.59 o -4 1 1 10635.78 11725.07 168.62 o -3 1 1 2618.62 3697.84 67.63 o -2 1 1 280.47 489.46 22.78 o -1 1 1 94574.76 114042.39 1747.13 o 0 1 1 644.60 720.38 19.53 o 1 1 1 72515.56 101920.47 1398.70 o 2 1 1 12123.18 17738.26 277.03 o 3 1 1 23507.49 28365.94 363.60 o 4 1 1 309.27 626.79 25.99 o 5 1 1 1097.11 1228.98 35.26 o 6 1 1 18461.55 18658.09 240.51 o 7 1 1 99.51 171.58 19.94 o 8 1 1 157.93 199.37 22.24 o 9 1 1 426.46 525.97 32.39 o 10 1 1 196.04 235.06 32.50 o 11 1 1 4070.88 3647.95 93.38 o 12 1 1 82.26 99.26 27.56 o 13 1 1 348.78 248.18 31.67 o 14 1 1 1730.19 1922.92 76.01 o 15 1 1 51.78 52.17 17.82 o 16 1 1 931.22 1022.65 122.47 o -16 2 1 173.61 193.50 24.19 o -15 2 1 2393.35 2702.24 80.10 o -14 2 1 298.95 296.41 27.88 o -13 2 1 5200.89 5089.41 103.73 o -12 2 1 535.58 477.58 34.51 o -11 2 1 4078.91 3734.84 86.03 o -10 2 1 4822.69 4329.32 97.68 o -9 2 1 17253.28 15966.04 233.38 o -8 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16158.85 241.27 o -8 3 1 15.00 60.83 17.08 o -7 3 1 7420.42 7788.63 117.49 o -6 3 1 5478.72 6009.38 85.22 o -5 3 1 274.91 455.04 22.95 o -4 3 1 3449.77 4764.33 78.66 o -3 3 1 5568.64 7304.83 109.44 o -2 3 1 4035.35 5117.40 75.64 o -1 3 1 58036.20 67886.38 966.04 o 0 3 1 181.22 300.42 16.56 o 1 3 1 124077.16 153088.02 1995.77 o 2 3 1 212.45 185.71 16.71 o 3 3 1 66847.54 79489.95 947.08 o 4 3 1 18538.12 22233.37 270.33 o 5 3 1 13257.50 13498.86 171.11 o 6 3 1 157.47 201.67 17.89 o 7 3 1 73.75 90.43 17.03 o 8 3 1 590.46 617.60 30.41 o 9 3 1 16758.60 15405.64 226.16 o 10 3 1 839.74 824.79 43.07 o 11 3 1 23375.23 21152.18 350.18 o 12 3 1 356.33 344.13 32.27 o 13 3 1 3269.85 3369.54 95.51 o 14 3 1 499.72 463.76 34.48 o 15 3 1 19.71 18.15 14.74 o -15 4 1 1070.43 1272.25 55.55 o -14 4 1 320.81 334.76 26.03 o -13 4 1 580.04 593.09 33.84 o -12 4 1 3537.78 3245.64 77.09 o -11 4 1 517.87 484.68 28.76 o -10 4 1 56.78 50.78 19.28 o -9 4 1 58.37 68.65 18.18 o -8 4 1 378.74 358.54 23.90 o -7 4 1 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o -5 5 1 129.49 95.45 15.04 o -4 5 1 43.09 115.66 16.28 o -3 5 1 1938.26 2316.38 48.42 o -2 5 1 68998.95 72221.30 818.54 o -1 5 1 265.82 260.40 16.77 o 0 5 1 38528.52 41131.31 476.44 o 1 5 1 0.54 51.18 13.18 o 2 5 1 43250.21 44514.81 522.31 o 3 5 1 3467.85 3558.96 58.83 o 4 5 1 11174.83 11470.90 144.82 o 5 5 1 15120.77 14670.73 183.71 o 6 5 1 896.87 880.55 30.35 o 7 5 1 474.78 465.88 22.18 o 8 5 1 1650.33 1633.40 43.84 o 9 5 1 6.42 6.14 17.90 o 10 5 1 166.27 203.36 21.00 o 11 5 1 373.68 324.43 24.30 o 12 5 1 1548.44 1497.47 55.79 o 13 5 1 665.66 608.48 36.98 o 14 5 1 215.94 218.77 19.17 o 15 5 1 1033.42 1118.75 85.97 o -15 6 1 114.25 104.92 24.82 o -14 6 1 31.20 33.70 11.73 o -13 6 1 986.00 986.65 35.13 o -12 6 1 2825.65 2881.84 71.45 o -11 6 1 3342.93 3227.50 70.02 o -10 6 1 1162.33 1142.40 37.60 o -9 6 1 5266.46 5067.62 87.02 o -8 6 1 2311.60 2005.72 47.04 o -7 6 1 235.62 258.51 19.54 o -6 6 1 1822.11 1927.60 44.48 o -5 6 1 1019.32 1054.85 34.04 o -4 6 1 7462.84 7063.29 105.47 o -3 6 1 17484.44 17049.42 218.74 o -2 6 1 19458.30 18748.68 240.25 o -1 6 1 8558.32 8500.14 119.00 o 0 6 1 2399.99 2625.45 52.21 o 1 6 1 55.32 59.59 14.53 o 2 6 1 5124.99 5400.84 83.26 o 3 6 1 14875.71 14544.19 179.92 o 4 6 1 2712.37 2639.61 52.18 o 5 6 1 2959.15 2905.37 57.21 o 6 6 1 4386.16 3843.80 64.14 o 7 6 1 4217.65 3890.90 64.35 o 8 6 1 16033.76 14170.69 178.21 o 9 6 1 338.65 335.56 23.13 o 10 6 1 1292.88 1269.59 38.54 o 11 6 1 28.77 29.62 15.42 o 12 6 1 2240.29 2327.94 66.85 o 13 6 1 929.27 1029.72 52.79 o 14 6 1 2410.61 2563.40 75.83 o -14 7 1 11.07 25.01 11.08 o -13 7 1 60.19 82.05 12.84 o -12 7 1 33.97 37.57 13.88 o -11 7 1 14.16 37.72 12.77 o -10 7 1 398.01 386.90 24.35 o -9 7 1 5538.54 5151.11 90.31 o -8 7 1 611.85 547.91 26.63 o -7 7 1 20208.66 17706.91 211.57 o -6 7 1 3353.57 3136.25 60.78 o -5 7 1 15884.35 14761.21 199.61 o -4 7 1 836.36 788.01 31.12 o -3 7 1 38.19 38.11 16.02 o -2 7 1 1896.64 1670.17 44.41 o -1 7 1 7976.91 7485.40 113.70 o 0 7 1 2099.39 2048.70 53.09 o 1 7 1 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