#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:26:29 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242142.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_2242142 _cell_angle_alpha 90.000 _cell_angle_beta 93.232 _cell_angle_gamma 90.000 _cell_length_a 7.4646 _cell_length_b 30.6260 _cell_length_c 11.0869 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7689 _cod_data_source_file hb76891_P21_csup3.hkl _cod_data_source_block 1_P2~1~_c _shelx_title ' crom91b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 596.73 _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 102830.26 105668.41 657.11 o 3 0 0 387.81 348.95 12.96 o 4 0 0 794.19 750.23 33.32 o 5 0 0 85.19 91.62 11.64 o 6 0 0 23.70 42.46 15.44 o 7 0 0 6.38 -21.84 23.48 o 8 0 0 36.97 -13.47 20.36 o 9 0 0 45.43 -26.54 26.54 o 2 1 0 52647.86 52972.65 522.31 o 3 1 0 3.48 11.76 20.81 o 4 1 0 3866.71 3873.63 116.16 o 5 1 0 35.99 38.71 15.52 o 6 1 0 484.35 467.28 34.95 o 7 1 0 2.06 11.77 21.43 o 8 1 0 24.02 32.57 17.94 o 9 1 0 103.88 108.30 20.66 o 1 2 0 2509.92 2285.77 31.86 o 2 2 0 1166.74 1142.23 19.39 o 3 2 0 11.69 16.96 20.64 o 4 2 0 470.27 456.48 24.56 o 5 2 0 263.09 244.73 25.28 o 6 2 0 853.40 922.01 62.92 o 7 2 0 35.40 20.17 23.44 o 8 2 0 58.34 97.94 38.90 o 9 2 0 145.72 147.87 19.33 o 1 3 0 299.01 291.70 16.36 o 2 3 0 275.77 258.08 16.72 o 3 3 0 421.03 376.28 20.40 o 4 3 0 670.25 603.15 25.84 o 5 3 0 58.78 55.84 53.46 o 6 3 0 1039.25 991.77 65.12 o 7 3 0 26.71 32.77 12.70 o 8 3 0 7.49 9.75 33.93 o 9 3 0 2.85 -10.89 19.62 o 0 4 0 466.83 408.23 18.01 o 1 4 0 18553.79 19128.29 233.10 o 2 4 0 112.75 113.48 12.11 o 3 4 0 15.16 -2.57 24.20 o 4 4 0 549.12 531.25 25.84 o 5 4 0 107.47 80.85 7.87 o 6 4 0 20.51 19.45 7.57 o 7 4 0 21.59 32.51 13.56 o 8 4 0 18.63 48.34 14.67 o 9 4 0 144.68 147.31 18.65 o 1 5 0 457.80 422.25 12.74 o 2 5 0 35.25 47.06 19.05 o 3 5 0 792.10 921.17 35.04 o 4 5 0 72.44 68.27 7.59 o 5 5 0 1547.11 1558.46 43.65 o 6 5 0 170.77 150.92 10.59 o 7 5 0 177.61 219.84 63.02 o 8 5 0 13.87 -0.71 13.72 o 9 5 0 172.48 149.20 34.70 o 0 6 0 993.51 864.08 19.88 o 1 6 0 1002.83 925.73 17.05 o 2 6 0 964.59 929.97 26.30 o 3 6 0 32.96 -4.52 16.24 o 4 6 0 81.43 51.57 8.51 o 5 6 0 2131.77 2435.17 65.91 o 6 6 0 41.60 40.16 8.88 o 7 6 0 230.94 242.28 67.63 o 8 6 0 338.69 326.37 96.13 o 9 6 0 6.15 9.98 19.89 o 1 7 0 59.06 72.83 13.01 o 2 7 0 225.88 256.72 16.01 o 3 7 0 101.98 103.97 10.26 o 4 7 0 148.11 164.69 10.60 o 5 7 0 1463.10 1542.19 50.26 o 6 7 0 2483.09 2401.48 101.89 o 7 7 0 2741.14 3005.73 151.92 o 8 7 0 320.86 256.14 76.21 o 9 7 0 184.11 198.13 42.53 o 0 8 0 701.73 703.60 19.53 o 1 8 0 31.89 62.64 22.73 o 2 8 0 3225.68 3316.41 54.17 o 3 8 0 69.04 68.41 9.99 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41.75 o 1 20 0 728.29 706.56 32.23 o 2 20 0 105.87 101.25 8.73 o 3 20 0 814.27 841.96 34.36 o 4 20 0 266.18 260.48 59.08 o 5 20 0 4819.36 4603.10 114.14 o 6 20 0 777.97 813.50 77.44 o 7 20 0 119.83 71.97 20.08 o 8 20 0 498.56 488.78 100.20 o 1 21 0 50.94 21.35 13.25 o 2 21 0 1991.35 1874.97 53.20 o 3 21 0 2893.20 2832.11 84.17 o 4 21 0 1689.09 1660.71 81.47 o 5 21 0 1017.93 1092.16 122.67 o 6 21 0 397.05 386.27 69.05 o 7 21 0 4917.08 4893.43 376.17 o 8 21 0 92.23 175.07 35.53 o 0 22 0 429.87 374.04 31.32 o 1 22 0 939.53 892.06 43.79 o 2 22 0 530.03 530.96 23.62 o 3 22 0 254.25 240.72 21.57 o 4 22 0 19.21 44.66 32.70 o 5 22 0 5761.70 6002.24 302.77 o 6 22 0 377.25 336.58 139.91 o 7 22 0 15.78 13.80 27.75 o 1 23 0 3846.01 3848.67 73.69 o 2 23 0 2.95 -0.55 10.56 o 3 23 0 1182.82 1189.62 176.81 o 4 23 0 575.98 502.42 77.59 o 5 23 0 697.45 778.80 53.85 o 6 23 0 3.08 27.73 30.76 o 7 23 0 1257.33 1149.50 189.10 o 0 24 0 2456.84 2420.09 72.14 o 1 24 0 1490.80 1479.27 35.83 o 2 24 0 85.92 92.51 14.06 o 3 24 0 69.31 57.06 12.95 o 4 24 0 1312.07 1209.96 74.02 o 5 24 0 136.06 114.55 52.78 o 6 24 0 27.26 38.44 21.89 o 7 24 0 23.88 17.89 20.16 o 1 25 0 103.71 79.74 9.14 o 2 25 0 3743.85 3617.53 57.34 o 3 25 0 1445.59 1491.88 67.42 o 4 25 0 51.16 50.25 12.92 o 5 25 0 358.77 358.51 65.30 o 6 25 0 414.55 301.39 32.68 o 7 25 0 9.96 -29.38 29.38 o 0 26 0 333.52 475.49 57.53 o 1 26 0 7.69 -13.66 13.66 o 2 26 0 13.60 14.80 21.69 o 3 26 0 196.14 185.10 62.73 o 4 26 0 622.41 612.41 31.09 o 5 26 0 300.88 211.67 90.81 o 6 26 0 7.19 14.30 24.26 o 7 26 0 34.29 15.46 20.31 o 1 27 0 0.01 -0.77 11.40 o 2 27 0 1709.73 1761.63 81.75 o 3 27 0 3.40 -9.26 12.47 o 4 27 0 286.58 269.53 30.98 o 5 27 0 0.19 21.99 22.00 o 6 27 0 6.98 42.00 26.62 o 7 27 0 90.94 37.53 28.08 o 0 28 0 2388.54 2187.31 118.29 o 1 28 0 12.34 31.94 14.81 o 2 28 0 2.81 -5.78 17.87 o 3 28 0 1.13 -15.79 23.00 o 4 28 0 773.42 765.30 40.09 o 5 28 0 5.24 -21.52 23.27 o 6 28 0 59.30 45.19 37.23 o 1 29 0 230.48 199.87 57.86 o 2 29 0 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589.90 72.11 o -8 4 1 44.13 80.24 18.11 o -7 4 1 0.35 -8.92 14.39 o -6 4 1 10.36 4.52 15.21 o -5 4 1 169.59 183.50 16.34 o -4 4 1 141.53 147.93 8.67 o -3 4 1 3446.65 3710.72 37.32 o -2 4 1 1311.64 1302.17 17.92 o -1 4 1 7676.13 7938.32 113.71 o 0 4 1 478.82 435.25 14.13 o 1 4 1 2508.08 2205.87 41.86 o 2 4 1 26.28 44.70 16.76 o 3 4 1 598.83 524.44 35.57 o 4 4 1 2.27 3.22 12.44 o 5 4 1 1076.67 1099.09 36.67 o 6 4 1 87.52 97.95 7.43 o 7 4 1 792.54 892.16 102.82 o 8 4 1 169.07 193.93 23.72 o 9 4 1 456.41 403.10 82.61 o -9 5 1 150.69 143.80 33.22 o -8 5 1 18.30 16.39 13.43 o -7 5 1 12.37 1.86 16.59 o -6 5 1 44.84 50.35 15.84 o -5 5 1 0.74 -3.78 11.38 o -4 5 1 0.21 3.53 15.64 o -3 5 1 102.03 117.32 7.91 o -2 5 1 279.99 247.82 15.61 o -1 5 1 512.29 544.48 12.62 o 0 5 1 86.41 73.13 10.96 o 1 5 1 622.16 652.72 14.78 o 2 5 1 134.60 158.19 25.40 o 3 5 1 43.00 80.59 11.87 o 4 5 1 68.53 76.73 31.34 o 5 5 1 742.19 733.29 16.16 o 6 5 1 173.79 171.57 8.34 o 7 5 1 652.61 729.14 28.45 o 8 5 1 11.18 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