#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016697.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_2016697_Fobs loop_ _publ_author_name 'Zouev, I.' 'Kaftory, M.' _publ_section_title ; Conformational dimorphism of the spiropyran 1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline]-6-carbaldehyde) ; _journal_coeditor_code SQ3147 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o372 _journal_page_last o375 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.570 _cell_angle_gamma 90.000 _cell_length_a 21.4470 _cell_length_b 11.2260 _cell_length_c 28.2210 _exptl_crystal_F_000 2592.00 _reflns_d_resolution_high 0.7604 _[local]_cod_data_source_file sq3147I_C2csup2.hkl _[local]_cod_data_source_block I_C2c #BEGIN Tags that were not found in dictionaries: _shelx_title ' iraspiro1 Monocl C2/c transparent plate' _shelx_refln_list_code 4 _shelx_F_calc_maximum 255.43 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 8 0 0 17310.12 15817.08 593.65 o 10 0 0 14830.15 14144.89 475.09 o 12 0 0 1369.34 1381.09 83.75 o 14 0 0 2550.55 2433.91 104.44 o 16 0 0 142.22 99.05 35.00 o 18 0 0 811.33 746.95 72.79 o 20 0 0 105.83 120.47 62.60 o 22 0 0 2.90 -39.89 47.88 o 24 0 0 34.34 2.91 73.14 o 26 0 0 10.51 -0.29 59.27 o 1 1 0 8.80 41.78 4.80 o 3 1 0 25357.43 21790.87 500.69 o 5 1 0 18.31 35.58 6.77 o 7 1 0 19428.50 18619.55 349.30 o 9 1 0 1673.14 1622.43 49.59 o 11 1 0 4307.56 4298.26 115.25 o 13 1 0 1472.92 1459.86 57.61 o 15 1 0 155.80 85.64 31.28 o 17 1 0 3.10 19.47 29.46 o 19 1 0 63.69 83.79 59.10 o 21 1 0 5.40 6.51 46.06 o 23 1 0 5.64 40.77 53.79 o 25 1 0 0.03 -12.42 50.41 o 0 2 0 61.70 96.74 14.11 o 2 2 0 906.57 689.49 22.57 o 4 2 0 23738.92 20969.89 998.40 o 6 2 0 1003.66 1020.45 40.38 o 8 2 0 5183.89 5536.61 411.66 o 10 2 0 6756.75 6897.51 395.26 o 12 2 0 822.03 713.36 39.23 o 14 2 0 987.46 943.28 47.36 o 16 2 0 30.17 46.63 58.27 o 18 2 0 329.44 368.13 46.12 o 20 2 0 19.02 22.37 42.23 o 22 2 0 0.42 -11.97 36.85 o 24 2 0 5.31 13.06 57.51 o 1 3 0 13004.09 12495.46 329.64 o 3 3 0 23805.32 20331.71 368.95 o 5 3 0 42.52 27.82 10.26 o 7 3 0 2199.84 2211.01 228.86 o 9 3 0 1.20 -0.16 20.27 o 11 3 0 6574.43 6895.98 392.91 o 13 3 0 437.89 398.10 35.81 o 15 3 0 88.83 124.04 35.22 o 17 3 0 114.63 33.99 38.72 o 19 3 0 52.01 88.86 43.90 o 21 3 0 37.43 -30.09 77.88 o 23 3 0 34.72 45.01 42.46 o 25 3 0 21.73 -29.46 63.00 o 0 4 0 25371.89 26023.44 1656.55 o 2 4 0 2717.01 2423.85 88.73 o 4 4 0 1076.32 1079.69 71.56 o 6 4 0 900.74 889.19 69.62 o 8 4 0 0.01 -13.54 19.77 o 10 4 0 3281.24 3765.02 325.58 o 12 4 0 269.69 187.07 31.05 o 14 4 0 1181.79 1204.80 56.02 o 16 4 0 26.15 57.28 31.94 o 18 4 0 21.08 -1.31 59.19 o 20 4 0 100.12 89.55 49.89 o 22 4 0 118.75 43.67 51.42 o 24 4 0 0.13 -43.05 43.05 o 1 5 0 1541.48 1183.79 54.34 o 3 5 0 2519.91 2522.79 219.32 o 5 5 0 76.18 62.11 17.30 o 7 5 0 19.92 20.34 9.10 o 9 5 0 1941.92 2181.66 69.85 o 11 5 0 167.50 123.03 57.80 o 13 5 0 196.77 140.78 61.65 o 15 5 0 23.07 -19.48 33.85 o 17 5 0 439.64 478.05 48.54 o 19 5 0 300.61 336.07 51.48 o 21 5 0 70.44 77.26 54.47 o 23 5 0 21.72 63.71 58.13 o 25 5 0 4.66 32.70 49.19 o 0 6 0 539.49 354.53 35.99 o 2 6 0 377.79 420.13 15.84 o 4 6 0 242.43 362.53 107.40 o 6 6 0 965.69 1165.57 46.57 o 8 6 0 16.25 10.01 10.06 o 10 6 0 306.96 324.85 42.97 o 12 6 0 796.63 864.56 81.06 o 14 6 0 211.11 247.12 40.59 o 16 6 0 35.38 57.76 76.61 o 18 6 0 787.71 812.66 175.88 o 20 6 0 1.65 3.50 55.39 o 22 6 0 21.71 57.54 56.14 o 24 6 0 4.08 3.53 84.57 o 1 7 0 219.97 243.72 15.35 o 3 7 0 173.77 165.83 19.85 o 5 7 0 8.02 -4.79 23.70 o 7 7 0 210.06 224.28 26.87 o 9 7 0 502.28 579.75 71.83 o 11 7 0 5.10 -15.18 33.48 o 13 7 0 838.87 900.01 59.23 o 15 7 0 0.10 69.77 41.69 o 17 7 0 1.16 -38.08 38.08 o 19 7 0 290.42 282.32 71.89 o 21 7 0 9.79 42.83 44.48 o 23 7 0 40.82 -88.47 89.93 o 0 8 0 2743.82 2223.64 276.38 o 2 8 0 49.40 35.66 11.36 o 4 8 0 1487.18 1387.27 55.01 o 6 8 0 60.42 70.53 29.25 o 8 8 0 3.52 -19.28 30.98 o 10 8 0 1106.41 1276.49 60.53 o 12 8 0 43.09 73.96 50.01 o 14 8 0 35.35 0.74 40.92 o 16 8 0 0.04 -45.12 45.12 o 18 8 0 7.16 67.06 53.03 o 20 8 0 7.57 121.25 59.14 o 22 8 0 0.00 103.86 82.82 o 1 9 0 2326.77 2528.72 84.19 o 3 9 0 1631.01 1620.10 62.62 o 5 9 0 34.54 30.61 27.56 o 7 9 0 754.94 883.95 50.22 o 9 9 0 5.91 -18.67 35.68 o 11 9 0 77.83 90.69 35.09 o 13 9 0 12.51 -7.01 34.63 o 15 9 0 5.69 36.25 47.62 o 17 9 0 26.36 50.80 42.95 o 19 9 0 116.39 105.07 50.59 o 21 9 0 12.54 -20.92 82.62 o 0 10 0 791.99 729.32 61.78 o 2 10 0 400.13 345.12 32.71 o 4 10 0 1045.43 1147.02 55.25 o 6 10 0 0.17 11.40 30.27 o 8 10 0 1155.55 1221.40 128.34 o 10 10 0 0.45 1.88 42.56 o 12 10 0 102.21 149.00 47.76 o 14 10 0 37.19 54.55 42.82 o 16 10 0 61.86 64.23 45.74 o 18 10 0 1.58 -9.51 62.30 o 1 11 0 8.03 9.87 41.35 o 3 11 0 16.46 6.61 33.67 o 5 11 0 252.66 156.43 37.04 o 7 11 0 91.85 105.60 47.33 o 9 11 0 420.43 382.34 54.51 o 11 11 0 140.38 123.42 38.99 o 13 11 0 68.29 96.40 54.45 o 15 11 0 79.86 70.36 58.15 o 17 11 0 24.45 -59.37 59.37 o 0 12 0 76.68 43.42 62.30 o 2 12 0 32.15 25.11 39.36 o 4 12 0 13.02 -11.19 47.67 o 6 12 0 113.30 52.89 49.40 o 8 12 0 16.09 -24.82 51.66 o 10 12 0 43.21 41.15 56.71 o 12 12 0 27.20 -16.15 44.10 o 14 12 0 2.52 61.66 80.69 o 1 13 0 13.55 20.53 45.64 o 3 13 0 16.97 112.03 54.79 o 5 13 0 21.23 -17.24 51.91 o 7 13 0 0.14 24.29 45.57 o 9 13 0 30.34 22.87 42.08 o 11 13 0 26.62 43.81 58.19 o 0 14 0 121.23 154.01 74.57 o 2 14 0 18.96 81.56 83.42 o 4 14 0 32.96 -60.96 60.96 o 6 14 0 13.71 -13.08 69.56 o -25 1 1 13.62 -12.47 52.58 o -23 1 1 9.02 44.39 50.89 o -21 1 1 81.39 93.40 72.10 o -19 1 1 297.40 309.98 58.66 o -17 1 1 36.00 64.85 30.03 o -15 1 1 0.39 9.44 25.84 o -11 1 1 493.14 383.13 34.49 o -9 1 1 16626.78 16363.59 379.85 o -7 1 1 3281.01 2725.67 60.20 o -5 1 1 21679.61 18690.90 376.19 o -3 1 1 6418.87 5596.28 194.88 o -1 1 1 3519.46 3013.12 90.62 o 1 1 1 27.29 29.17 2.78 o 3 1 1 3602.51 2765.64 112.19 o 5 1 1 15203.87 14348.96 457.79 o 7 1 1 351.48 454.00 16.03 o 9 1 1 2121.45 2413.07 72.50 o 11 1 1 1271.12 1135.90 71.95 o 13 1 1 119.07 82.58 23.64 o 15 1 1 396.92 348.70 76.89 o 17 1 1 257.21 254.69 34.64 o 19 1 1 3.50 -32.46 65.92 o 21 1 1 24.41 15.54 44.07 o 23 1 1 3.44 -11.26 52.01 o 25 1 1 0.67 75.50 70.90 o -24 2 1 47.95 21.31 46.20 o -22 2 1 6.56 -8.33 46.42 o -20 2 1 225.68 261.46 53.91 o -18 2 1 310.36 352.43 46.80 o -16 2 1 140.06 117.96 31.66 o -14 2 1 259.46 267.94 33.96 o -12 2 1 14.85 41.70 25.72 o -10 2 1 243.51 405.02 64.59 o -8 2 1 3458.54 3323.14 72.65 o -6 2 1 11707.17 11120.36 479.39 o -4 2 1 3185.25 2832.13 136.97 o 4 2 1 52.03 78.25 9.07 o 6 2 1 20.91 11.66 7.87 o 8 2 1 421.09 333.68 55.37 o 10 2 1 190.11 235.46 28.25 o 12 2 1 80.32 61.58 21.81 o 14 2 1 8.50 18.55 60.48 o 16 2 1 213.69 258.67 48.02 o 18 2 1 238.71 195.49 53.74 o 20 2 1 33.33 76.83 43.90 o 22 2 1 3.29 45.15 51.74 o 24 2 1 23.43 93.06 57.03 o -25 3 1 62.48 78.90 49.74 o -23 3 1 85.89 12.99 53.25 o -21 3 1 0.41 6.45 37.90 o -19 3 1 6.29 -9.75 39.79 o -17 3 1 119.95 166.04 34.50 o -15 3 1 53.69 65.22 26.86 o -13 3 1 44.09 75.72 25.11 o -11 3 1 752.36 864.67 43.20 o -9 3 1 20.07 24.18 19.03 o -7 3 1 822.35 954.56 45.54 o -5 3 1 223.52 163.95 13.21 o -3 3 1 5898.64 5649.88 212.64 o -1 3 1 6625.20 6344.62 145.66 o 1 3 1 846.98 831.17 30.78 o 3 3 1 10994.39 9625.09 219.00 o 5 3 1 45.16 51.44 10.79 o 7 3 1 103.54 90.44 17.71 o 9 3 1 436.40 397.30 24.85 o 11 3 1 677.68 615.95 35.32 o 13 3 1 325.63 365.00 34.50 o 15 3 1 361.11 294.56 62.93 o 17 3 1 37.41 15.02 27.17 o 19 3 1 121.10 80.31 37.01 o 21 3 1 92.73 125.79 41.53 o 23 3 1 26.95 69.69 37.93 o -24 4 1 2.41 3.94 48.09 o -22 4 1 20.53 -34.78 42.06 o -20 4 1 192.71 198.78 42.72 o -18 4 1 1.64 -32.34 41.23 o -16 4 1 728.31 810.55 121.34 o -14 4 1 28.42 8.65 25.90 o -12 4 1 12.01 22.99 25.53 o -10 4 1 483.21 421.16 41.74 o -8 4 1 2294.82 2363.32 172.15 o -6 4 1 118.15 105.52 18.49 o -4 4 1 43.18 26.38 7.80 o -2 4 1 2098.84 1787.60 65.23 o 0 4 1 6440.04 6345.55 156.23 o 2 4 1 477.67 562.36 36.05 o 4 4 1 849.19 918.78 31.00 o 6 4 1 240.69 252.56 44.56 o 8 4 1 2848.69 3124.88 282.93 o 10 4 1 137.77 176.98 27.36 o 12 4 1 26.04 20.36 21.26 o 14 4 1 1024.54 1209.29 60.02 o 16 4 1 569.95 620.31 92.32 o 18 4 1 1084.18 1149.60 139.50 o 20 4 1 67.30 103.79 98.96 o 22 4 1 141.24 108.91 46.18 o 24 4 1 1.76 47.56 78.65 o -25 5 1 1.93 73.14 88.76 o -23 5 1 0.04 -27.95 57.06 o -21 5 1 59.90 26.04 45.75 o -19 5 1 24.66 80.67 39.02 o -17 5 1 39.90 70.33 42.02 o -15 5 1 46.69 15.38 23.65 o -13 5 1 162.03 168.81 32.77 o -11 5 1 1623.62 1846.20 170.59 o -9 5 1 597.72 771.02 76.83 o -7 5 1 1863.96 1806.12 77.21 o -5 5 1 927.80 1035.47 86.77 o -3 5 1 2737.51 2831.24 84.84 o -1 5 1 5585.82 5017.95 154.78 o 1 5 1 2210.50 1804.79 98.90 o 3 5 1 513.63 550.69 36.82 o 5 5 1 5998.64 5610.81 565.37 o 7 5 1 1775.11 2036.93 221.59 o 11 5 1 1233.82 1238.76 107.17 o 13 5 1 1259.76 1459.59 62.60 o 15 5 1 1005.76 1062.90 175.50 o 17 5 1 447.01 470.75 49.71 o 19 5 1 51.99 70.13 34.58 o 21 5 1 47.70 54.91 43.96 o 23 5 1 34.79 68.21 42.79 o -24 6 1 0.22 11.07 57.18 o -22 6 1 131.28 74.81 47.22 o -20 6 1 2.75 36.20 42.62 o -18 6 1 82.90 -18.02 91.07 o -16 6 1 15.35 7.33 38.78 o -14 6 1 30.25 22.85 41.21 o -12 6 1 0.23 9.48 30.71 o -10 6 1 658.72 724.23 47.08 o -8 6 1 64.00 71.03 20.53 o -6 6 1 35.78 62.72 19.76 o -4 6 1 7575.30 8098.52 524.92 o -2 6 1 1.61 -10.28 14.42 o 0 6 1 8038.85 7381.05 438.69 o 2 6 1 184.07 148.55 24.89 o 4 6 1 1769.67 1844.55 94.72 o 6 6 1 1414.06 1424.70 71.57 o 8 6 1 872.35 821.80 57.27 o 10 6 1 11.02 34.51 23.32 o 12 6 1 10.43 -12.09 43.26 o 14 6 1 68.00 26.83 35.71 o 16 6 1 53.08 47.60 47.12 o 18 6 1 12.64 70.85 47.68 o 20 6 1 7.83 -20.10 51.10 o 22 6 1 27.56 66.84 52.75 o 24 6 1 13.50 50.68 68.54 o -23 7 1 9.95 -31.73 79.82 o -21 7 1 4.42 28.92 54.41 o -19 7 1 601.23 613.41 133.63 o -17 7 1 199.64 183.84 35.75 o -15 7 1 1401.66 1526.56 163.60 o -13 7 1 320.78 341.66 71.35 o -11 7 1 27.07 29.81 16.80 o -9 7 1 5.62 -3.95 11.35 o -7 7 1 33.45 35.19 23.44 o -5 7 1 1364.28 1428.52 188.66 o -3 7 1 94.18 117.93 11.37 o -1 7 1 1148.17 933.20 53.72 o 1 7 1 248.18 267.64 15.20 o 3 7 1 316.66 426.28 31.58 o 5 7 1 3.81 11.59 24.81 o 7 7 1 75.06 112.27 42.31 o 9 7 1 247.42 259.71 34.70 o 11 7 1 101.42 41.64 34.05 o 13 7 1 76.12 118.70 37.74 o 15 7 1 121.46 76.56 37.07 o 17 7 1 388.01 390.88 55.42 o 19 7 1 0.04 16.28 44.53 o 21 7 1 113.01 106.12 56.58 o 23 7 1 12.07 32.32 85.97 o -22 8 1 34.22 16.93 80.78 o -20 8 1 138.54 233.49 60.84 o -18 8 1 316.02 266.67 57.68 o -16 8 1 143.31 94.05 68.09 o -14 8 1 83.79 81.91 43.51 o -12 8 1 6.94 3.97 37.05 o -10 8 1 371.64 350.83 40.86 o -8 8 1 24.83 31.61 31.10 o -6 8 1 678.63 660.31 61.46 o -4 8 1 531.41 508.81 67.37 o -2 8 1 3139.74 2661.79 163.87 o 0 8 1 1002.75 822.24 84.75 o 2 8 1 633.29 644.82 28.71 o 4 8 1 2352.59 2350.27 80.59 o 6 8 1 1067.90 1164.41 72.23 o 8 8 1 315.96 293.69 38.14 o 10 8 1 31.19 44.01 29.84 o 12 8 1 114.24 112.72 40.42 o 14 8 1 171.99 247.27 35.22 o 16 8 1 139.36 190.34 44.77 o 18 8 1 0.06 22.32 43.09 o 20 8 1 31.07 -0.65 9.47 o 22 8 1 101.15 60.06 91.04 o -21 9 1 14.00 58.22 82.85 o -19 9 1 7.39 35.49 49.82 o -17 9 1 111.03 184.09 57.61 o -15 9 1 5.73 -38.56 38.56 o -13 9 1 21.41 -26.40 43.17 o -11 9 1 11.13 -39.78 39.78 o -9 9 1 134.40 149.16 33.19 o -7 9 1 93.82 128.98 38.70 o -5 9 1 285.22 356.10 36.54 o -3 9 1 0.00 -31.72 31.72 o -1 9 1 262.63 251.18 35.14 o 1 9 1 68.28 61.00 27.10 o 3 9 1 4.42 40.55 32.31 o 5 9 1 546.35 547.76 41.40 o 7 9 1 61.91 51.40 26.17 o 9 9 1 0.52 5.71 38.11 o 11 9 1 114.28 115.66 74.03 o 13 9 1 3.04 23.08 68.22 o 15 9 1 32.32 17.81 42.74 o 17 9 1 58.29 49.60 44.49 o 19 9 1 27.48 39.54 61.33 o 21 9 1 12.45 -37.36 74.89 o -18 10 1 0.02 86.68 48.67 o -16 10 1 4.47 -16.65 54.35 o -14 10 1 117.93 150.27 41.81 o -12 10 1 245.40 278.32 51.74 o -10 10 1 32.38 61.81 70.77 o -8 10 1 958.20 1107.55 101.98 o -6 10 1 110.17 72.80 33.36 o -4 10 1 252.81 178.04 38.61 o -2 10 1 491.71 393.44 66.75 o 0 10 1 135.55 109.95 39.22 o 2 10 1 410.88 374.82 43.21 o 4 10 1 769.63 988.78 55.10 o 6 10 1 204.73 265.72 43.59 o 8 10 1 405.41 444.06 59.89 o 10 10 1 182.72 158.22 40.29 o 12 10 1 2.99 35.08 38.20 o 14 10 1 46.71 39.11 51.78 o 16 10 1 0.44 -23.58 88.36 o 18 10 1 0.45 4.11 51.13 o -17 11 1 114.76 140.34 52.48 o -15 11 1 202.10 203.69 53.70 o -13 11 1 76.54 82.18 36.31 o -11 11 1 471.33 527.09 51.10 o -9 11 1 21.61 -46.27 46.27 o -7 11 1 298.19 230.64 39.17 o -5 11 1 91.38 101.86 58.20 o -3 11 1 102.98 118.47 43.91 o -1 11 1 280.20 247.79 37.97 o 1 11 1 13.68 16.78 39.62 o 3 11 1 25.27 21.74 41.50 o 5 11 1 0.01 3.46 33.40 o 7 11 1 52.65 79.88 41.08 o 9 11 1 3.16 -3.75 39.83 o 11 11 1 10.84 0.24 52.67 o 13 11 1 1.52 -50.79 50.79 o 15 11 1 34.68 -21.81 44.49 o 17 11 1 2.56 6.12 56.55 o -14 12 1 9.46 62.03 57.28 o -12 12 1 3.82 -46.65 46.65 o -10 12 1 147.87 124.17 54.04 o -8 12 1 1.09 -22.77 52.68 o -6 12 1 12.31 -19.81 44.44 o -4 12 1 118.20 87.00 40.98 o -2 12 1 55.21 66.15 37.80 o 0 12 1 218.67 249.34 65.73 o 2 12 1 135.75 100.81 61.55 o 4 12 1 29.79 46.47 38.16 o 6 12 1 1.22 -11.82 35.20 o 8 12 1 11.16 -1.71 40.77 o 10 12 1 4.35 9.40 43.67 o 12 12 1 128.17 180.13 46.02 o 14 12 1 47.42 25.35 75.83 o -11 13 1 13.89 74.33 49.35 o -9 13 1 3.20 22.53 47.32 o -7 13 1 17.12 38.43 43.98 o -5 13 1 21.47 48.14 52.59 o -3 13 1 0.07 4.26 43.77 o -1 13 1 4.73 11.47 42.45 o 1 13 1 26.87 -3.08 71.54 o 3 13 1 4.95 -8.99 43.16 o 5 13 1 72.88 89.76 55.54 o 7 13 1 9.82 -60.93 79.09 o 9 13 1 110.98 23.56 47.53 o 11 13 1 31.47 38.79 61.44 o -6 14 1 3.68 -19.55 75.77 o -4 14 1 3.88 46.13 45.03 o -2 14 1 2.67 -17.13 54.48 o 0 14 1 2.69 13.09 69.75 o 2 14 1 0.45 -52.48 54.35 o 4 14 1 8.70 20.27 37.39 o 6 14 1 10.71 30.98 69.73 o -26 0 2 44.14 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