#------------------------------------------------------------------------------ #$Date: 2023-12-20 05:03:28 +0200 (Wed, 20 Dec 2023) $ #$Revision: 288434 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022975.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_2022975 _cell_angle_alpha 90.000 _cell_angle_beta 90.053 _cell_angle_gamma 90.000 _cell_length_a 11.5037 _cell_length_b 15.2440 _cell_length_c 16.8366 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.6926 _cod_data_source_file yz20446bsup12.hkl _cod_data_source_block 6b _shelx_title ' Ingrid in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 702.29 _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 3 0 0 4300.19 4817.89 61.98 o 4 0 0 442914.22 418933.62 2244.94 o 5 0 0 6954.48 7018.87 122.73 o 6 0 0 259316.67 257974.12 1636.67 o 7 0 0 5022.86 5143.23 128.06 o 8 0 0 67307.69 68524.15 657.83 o 9 0 0 908.20 929.39 71.30 o 10 0 0 8970.30 8560.14 193.64 o 11 0 0 1095.50 1183.65 113.71 o 12 0 0 1564.99 1824.30 142.17 o 13 0 0 7027.41 7123.74 264.09 o 14 0 0 1900.16 1679.03 156.54 o 15 0 0 13427.01 14242.81 422.99 o 1 1 0 9516.56 9978.46 218.12 o 2 1 0 5114.83 5342.78 42.33 o 3 1 0 101107.43 103915.34 367.17 o 4 1 0 24056.80 23906.45 156.88 o 5 1 0 121696.12 121650.18 553.87 o 6 1 0 48431.16 48444.43 280.60 o 7 1 0 123174.00 123639.65 613.04 o 8 1 0 43530.64 43887.00 320.31 o 9 1 0 85150.20 85925.93 501.34 o 10 1 0 36716.22 38039.55 309.19 o 11 1 0 47562.22 48876.30 452.01 o 12 1 0 20055.93 20478.67 306.13 o 13 1 0 33907.11 35016.38 413.98 o 14 1 0 4267.07 4373.78 166.81 o 15 1 0 17391.85 17646.28 375.52 o 16 1 0 552.95 701.46 333.73 o 0 2 0 9731.75 10198.65 140.53 o 1 2 0 166766.69 169130.64 558.98 o 2 2 0 13881.42 14460.01 83.30 o 3 2 0 401563.00 388678.19 1198.52 o 4 2 0 11929.06 12381.09 105.48 o 5 2 0 99439.66 100528.80 423.87 o 6 2 0 7663.14 7879.27 87.25 o 7 2 0 17139.43 17071.56 157.87 o 8 2 0 58.21 135.79 29.10 o 9 2 0 1759.89 1979.45 59.92 o 10 2 0 4182.88 4308.05 105.50 o 11 2 0 46.18 127.34 62.48 o 12 2 0 9124.46 9252.48 225.07 o 13 2 0 2006.43 2003.05 118.91 o 14 2 0 11086.58 11672.41 269.19 o 15 2 0 2818.86 3187.93 196.57 o 16 2 0 11296.44 12084.34 631.52 o 1 3 0 795.86 930.07 22.97 o 2 3 0 33261.24 34458.66 161.55 o 3 3 0 1292.67 1310.54 30.35 o 4 3 0 74020.30 75193.84 359.71 o 5 3 0 13960.78 13611.69 128.32 o 6 3 0 54485.95 54826.43 326.37 o 7 3 0 28264.58 28127.36 220.06 o 8 3 0 32823.61 32989.64 259.45 o 9 3 0 25596.58 25870.29 258.18 o 10 3 0 29805.43 30119.87 308.56 o 11 3 0 10907.04 10729.95 211.81 o 12 3 0 12130.53 12550.10 258.62 o 13 3 0 3955.96 3963.89 168.16 o 14 3 0 9449.69 9952.84 306.86 o 15 3 0 39.19 77.91 122.56 o 16 3 0 10164.36 10191.13 664.67 o 0 4 0 93205.04 94800.85 629.09 o 1 4 0 107915.41 107625.15 422.11 o 2 4 0 37786.73 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154969.11 159257.14 803.68 o 2 6 0 85363.28 85131.30 661.28 o 3 6 0 72643.38 73052.45 376.24 o 4 6 0 43063.99 43455.92 271.36 o 5 6 0 38281.66 37481.73 248.11 o 6 6 0 13838.58 14134.77 157.98 o 7 6 0 45140.86 44712.64 310.23 o 8 6 0 3881.23 4195.75 92.19 o 9 6 0 34856.07 34708.89 296.54 o 10 6 0 943.97 1042.67 67.76 o 11 6 0 27311.19 27814.20 373.26 o 12 6 0 1668.48 1973.06 136.77 o 13 6 0 20029.84 20968.81 509.90 o 14 6 0 720.81 930.76 202.89 o 15 6 0 14038.06 15146.16 596.34 o 1 7 0 9956.95 9890.79 116.27 o 2 7 0 15014.17 14481.03 135.25 o 3 7 0 27482.31 26216.40 199.49 o 4 7 0 29382.16 29156.82 246.46 o 5 7 0 38593.45 37269.29 282.80 o 6 7 0 27579.91 27514.84 223.00 o 7 7 0 18918.17 18610.41 189.99 o 8 7 0 7577.51 7368.46 123.38 o 9 7 0 1798.65 1705.93 71.24 o 10 7 0 1279.22 1394.58 84.80 o 11 7 0 106.18 226.60 81.52 o 12 7 0 1456.98 1479.23 134.01 o 13 7 0 286.63 395.06 133.38 o 14 7 0 671.92 578.21 153.74 o 15 7 0 29.43 -161.28 434.56 o 0 8 0 6372.75 5906.55 167.85 o 1 8 0 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6252.28 97.94 o 3 10 0 2526.53 2839.50 74.31 o 4 10 0 153.28 238.23 31.72 o 5 10 0 6809.12 7350.58 139.21 o 6 10 0 130.76 171.45 42.92 o 7 10 0 5840.43 5730.29 145.43 o 8 10 0 102.20 194.11 64.54 o 9 10 0 215.86 269.55 75.97 o 10 10 0 154.67 261.24 92.29 o 11 10 0 105.96 110.49 108.11 o 12 10 0 22.57 30.80 112.25 o 13 10 0 2668.70 2657.41 189.89 o 14 10 0 605.27 597.32 311.91 o 1 11 0 409.96 483.80 50.77 o 2 11 0 2094.96 2098.93 78.94 o 3 11 0 636.92 709.74 49.30 o 4 11 0 8363.58 8274.09 150.20 o 5 11 0 206.88 291.22 50.99 o 6 11 0 25159.84 24551.22 311.87 o 7 11 0 220.50 195.91 71.10 o 8 11 0 33655.57 33156.39 390.17 o 9 11 0 2536.11 2881.59 153.63 o 10 11 0 41023.73 40811.40 565.29 o 11 11 0 2010.57 2005.03 155.27 o 12 11 0 29302.60 29029.93 531.27 o 13 11 0 839.42 698.57 188.66 o 14 11 0 13088.27 13483.18 931.65 o 0 12 0 152.13 233.90 66.81 o 1 12 0 56901.80 57094.43 473.81 o 2 12 0 1306.54 1527.95 83.72 o 3 12 0 54760.56 54658.66 566.77 o 4 12 0 2595.09 2563.54 131.63 o 5 12 0 49600.71 49258.83 420.67 o 6 12 0 8446.05 8243.10 194.93 o 7 12 0 31502.58 31224.24 386.38 o 8 12 0 13832.19 13579.07 269.13 o 9 12 0 15042.75 14885.78 319.82 o 10 12 0 19018.53 19463.22 475.68 o 11 12 0 5535.46 5533.72 247.75 o 12 12 0 13344.08 13664.43 418.14 o 13 12 0 943.36 66.26 303.52 o 1 13 0 457.13 592.87 67.82 o 2 13 0 7118.16 7342.50 183.43 o 3 13 0 656.13 591.96 73.36 o 4 13 0 18226.72 17650.55 296.95 o 5 13 0 5879.57 5451.20 174.06 o 6 13 0 14412.18 14182.14 296.48 o 7 13 0 10165.86 10561.68 266.25 o 8 13 0 14479.79 14440.61 332.13 o 9 13 0 12639.99 12631.47 324.26 o 10 13 0 8152.49 8521.81 305.15 o 11 13 0 11132.92 11502.78 385.47 o 12 13 0 4256.89 4648.86 357.07 o 13 13 0 7017.58 7336.25 1067.25 o 0 14 0 40102.57 40876.49 708.45 o 1 14 0 30022.23 30892.00 439.06 o 2 14 0 45590.62 46033.32 536.74 o 3 14 0 10592.11 11294.71 252.50 o 4 14 0 52364.43 51138.48 653.27 o 5 14 0 40.13 51.30 113.40 o 6 14 0 53923.27 52457.43 645.30 o 7 14 0 6783.89 6664.52 223.01 o 8 14 0 40537.50 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