#------------------------------------------------------------------------------ #$Date: 2019-05-21 07:48:30 +0300 (Tue, 21 May 2019) $ #$Revision: 215346 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021635.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_2021635 _cell_angle_alpha 90.000 _cell_angle_beta 105.963 _cell_angle_gamma 90.000 _cell_length_a 16.6652 _cell_length_b 6.6975 _cell_length_c 18.6763 _exptl_crystal_F_000 1035.79 _reflns_d_resolution_high 0.7212 _cod_data_source_file ov3127Isup2.hkl _cod_data_source_block I _shelx_title ' compI in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.88 _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 2 0 0 27717.63 24660.01 532.59 o 3 0 0 5448.10 4488.51 945.00 o 4 0 0 1512.02 1952.73 258.57 o 5 0 0 35631.89 31430.34 548.67 o 6 0 0 54.17 56.61 15.04 o 7 0 0 1189.44 1015.28 50.52 o 8 0 0 1122.41 917.40 147.97 o 9 0 0 226.55 350.26 40.82 o 10 0 0 4217.70 3763.86 348.55 o 11 0 0 632.31 591.58 58.74 o 12 0 0 335.02 299.17 44.51 o 13 0 0 1614.79 1544.87 147.11 o 14 0 0 489.49 512.76 92.95 o 15 0 0 1641.15 1834.23 186.86 o 16 0 0 59.66 71.85 53.59 o 17 0 0 348.91 348.05 91.27 o 18 0 0 483.01 745.55 133.00 o 19 0 0 100.19 133.68 72.19 o 20 0 0 138.84 219.30 82.82 o 1 1 0 168.96 212.59 21.95 o 2 1 0 1748.16 1652.95 58.71 o 3 1 0 1182.97 1104.40 128.81 o 4 1 0 433.13 402.50 19.45 o 5 1 0 0.83 13.61 6.46 o 6 1 0 2635.76 2744.24 187.59 o 7 1 0 1069.62 1064.10 68.11 o 8 1 0 32.22 37.86 11.26 o 9 1 0 1316.06 1446.74 53.52 o 10 1 0 13.14 11.96 8.69 o 11 1 0 1687.11 1872.97 97.53 o 12 1 0 53.24 43.75 21.35 o 13 1 0 6.85 39.88 23.66 o 14 1 0 41.01 17.70 37.20 o 15 1 0 8.12 -17.50 28.83 o 16 1 0 19.95 -0.30 76.13 o 17 1 0 29.61 79.56 38.32 o 18 1 0 8.37 8.89 40.98 o 19 1 0 48.12 65.07 57.58 o 20 1 0 43.97 1.33 35.83 o 21 1 0 264.90 191.54 76.50 o 0 2 0 1251.25 1456.84 56.02 o 1 2 0 422.55 403.78 56.48 o 2 2 0 56.68 31.70 14.68 o 3 2 0 1742.95 1649.80 47.34 o 4 2 0 447.92 445.41 18.77 o 5 2 0 3733.33 3527.01 190.17 o 6 2 0 1396.01 1683.52 95.94 o 7 2 0 3127.97 3414.37 98.89 o 8 2 0 10.11 9.60 7.64 o 9 2 0 1760.66 1673.07 57.20 o 10 2 0 2462.54 2657.01 180.93 o 11 2 0 622.68 591.34 41.96 o 12 2 0 3661.21 4019.80 301.38 o 13 2 0 8.23 -14.55 16.68 o 14 2 0 517.40 451.13 49.21 o 15 2 0 568.31 626.81 72.40 o 16 2 0 0.67 -36.06 36.06 o 17 2 0 1185.49 1433.14 120.93 o 18 2 0 1.85 -10.19 27.91 o 19 2 0 299.25 279.12 60.12 o 20 2 0 276.87 239.63 298.35 o 21 2 0 0.56 -6.76 73.68 o 1 3 0 2955.88 2796.58 135.53 o 2 3 0 1907.87 2380.03 174.91 o 3 3 0 734.43 1035.51 120.79 o 4 3 0 999.76 813.86 34.81 o 5 3 0 130.64 104.97 8.78 o 6 3 0 2483.42 2256.07 91.17 o 7 3 0 3.02 0.83 5.83 o 8 3 0 94.96 93.37 12.68 o 9 3 0 3607.32 3506.82 99.48 o 10 3 0 194.46 214.30 27.47 o 11 3 0 777.56 785.02 55.38 o 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168.67 124.69 18.22 o 9 5 0 7.64 1.42 11.25 o 10 5 0 905.01 904.13 54.23 o 11 5 0 2352.65 2518.04 148.88 o 12 5 0 7.44 15.17 45.74 o 13 5 0 856.76 970.39 68.37 o 14 5 0 341.42 231.77 82.11 o 15 5 0 24.89 55.26 38.10 o 16 5 0 1006.16 1049.54 116.87 o 0 6 0 2.78 26.61 39.31 o 1 6 0 4.71 -2.65 6.69 o 2 6 0 277.48 253.87 24.41 o 3 6 0 150.77 118.08 16.81 o 4 6 0 31.14 9.50 14.91 o 5 6 0 20.82 16.21 11.76 o 6 6 0 107.40 98.33 20.79 o 7 6 0 236.49 166.52 57.01 o 8 6 0 33.19 17.12 26.21 o 9 6 0 209.04 199.47 47.33 o 10 6 0 39.67 11.19 25.29 o 11 6 0 0.24 -24.59 24.59 o 12 6 0 75.60 112.66 37.78 o 13 6 0 5.68 23.13 65.38 o 14 6 0 6.00 19.26 32.70 o 15 6 0 37.25 78.86 71.88 o 1 7 0 2088.99 1845.00 141.78 o 2 7 0 329.42 321.62 59.00 o 3 7 0 96.53 125.00 46.28 o 4 7 0 138.65 219.49 34.87 o 5 7 0 208.47 220.02 39.03 o 6 7 0 592.44 712.16 67.02 o 7 7 0 6.01 -18.69 19.53 o 8 7 0 365.81 659.71 139.93 o 9 7 0 214.53 273.42 46.36 o 10 7 0 33.36 45.73 26.83 o 11 7 0 444.68 492.10 76.59 o 12 7 0 1.69 13.26 45.88 o 13 7 0 467.13 475.71 116.64 o 14 7 0 233.44 259.10 87.06 o 0 8 0 323.74 259.11 79.71 o 1 8 0 0.14 -0.06 47.46 o 2 8 0 204.33 203.35 98.46 o 3 8 0 6.34 15.32 34.75 o 4 8 0 210.19 273.90 61.10 o 5 8 0 145.48 184.82 51.74 o 6 8 0 0.12 22.49 41.95 o -21 1 1 86.31 70.99 95.80 o -20 1 1 680.05 782.28 99.09 o -19 1 1 25.35 -35.48 35.48 o -18 1 1 685.23 615.11 109.52 o -17 1 1 528.09 507.73 83.82 o -16 1 1 291.36 438.61 64.68 o -15 1 1 1481.62 1486.98 116.24 o -14 1 1 0.71 -4.08 26.41 o -13 1 1 3792.22 4181.13 394.48 o -12 1 1 3672.05 3603.00 249.82 o -11 1 1 1160.35 1106.45 46.84 o -10 1 1 793.59 706.37 36.26 o -9 1 1 4713.67 4820.87 204.58 o -8 1 1 6532.30 7130.21 363.77 o -7 1 1 3651.34 3992.52 166.05 o -6 1 1 3554.24 3253.81 143.54 o -5 1 1 12.81 34.36 9.40 o -4 1 1 6641.23 6670.95 231.71 o -3 1 1 9085.58 8214.24 231.18 o -2 1 1 1759.90 2079.88 97.54 o -1 1 1 6258.47 6564.15 222.20 o 0 1 1 9451.25 8172.76 155.40 o 1 1 1 2988.61 3275.12 86.96 o 2 1 1 4342.73 3247.21 207.85 o 3 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