#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180835 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/66/2016698.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_2016698_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 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.130 _cell_angle_gamma 90.000 _cell_length_a 11.6990 _cell_length_b 11.6920 _cell_length_c 24.4060 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file sq3147I_Ccsup3.hkl _cod_data_source_block I_Cc #BEGIN Tags that were not found in dictionaries: _shelx_title ' Spiro 2 transparent plate Monocl Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.51 _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' 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 4 0 0 22152.71 22469.06 533.10 o 6 0 0 3890.06 4183.38 194.65 o 8 0 0 146.67 177.13 26.13 o 10 0 0 1518.12 1694.41 82.31 o 12 0 0 236.23 214.75 47.15 o 1 1 0 3224.83 2821.57 42.25 o 3 1 0 8042.22 7629.68 118.02 o 5 1 0 7980.54 8234.04 140.43 o 7 1 0 422.00 457.94 15.82 o 9 1 0 308.05 305.27 17.40 o 11 1 0 828.89 750.94 29.39 o 13 1 0 20.75 22.71 34.58 o 0 2 0 14.89 19.74 4.88 o 2 2 0 127.16 106.83 7.37 o 4 2 0 2157.86 2039.79 42.99 o 6 2 0 616.79 629.95 17.28 o 8 2 0 145.32 145.46 10.19 o 10 2 0 104.43 115.28 14.03 o 12 2 0 15.99 9.13 25.04 o 1 3 0 17530.15 17043.31 284.75 o 3 3 0 2090.19 2018.46 34.42 o 5 3 0 2677.40 2597.36 79.87 o 7 3 0 80.02 73.91 11.22 o 9 3 0 542.91 514.65 34.98 o 11 3 0 142.44 137.50 35.51 o 13 3 0 25.39 1.38 25.41 o 0 4 0 5777.48 5294.29 110.27 o 2 4 0 4203.15 3978.37 65.21 o 4 4 0 793.40 801.69 22.23 o 6 4 0 362.76 348.94 14.95 o 8 4 0 62.75 54.76 10.19 o 10 4 0 183.97 169.19 19.51 o 12 4 0 1.31 21.00 21.52 o 1 5 0 7027.50 6924.47 127.97 o 3 5 0 954.90 919.65 26.77 o 5 5 0 1444.02 1503.42 36.10 o 7 5 0 104.50 120.36 16.87 o 9 5 0 41.62 41.27 11.24 o 11 5 0 65.08 95.64 22.95 o 0 6 0 6841.76 6491.70 158.13 o 2 6 0 405.54 372.86 17.27 o 4 6 0 546.99 508.03 13.91 o 6 6 0 569.03 618.99 19.76 o 8 6 0 15.32 26.96 15.31 o 10 6 0 227.32 237.31 34.06 o 12 6 0 42.15 21.78 29.55 o 1 7 0 4045.81 3967.62 76.36 o 3 7 0 215.77 171.44 10.46 o 5 7 0 67.66 69.08 10.21 o 7 7 0 166.57 169.44 15.58 o 9 7 0 61.37 69.68 59.18 o 11 7 0 98.91 57.43 32.86 o 0 8 0 5.44 0.00 15.67 o 2 8 0 509.39 539.15 22.82 o 4 8 0 526.44 531.63 24.30 o 6 8 0 527.06 539.85 93.59 o 8 8 0 212.73 211.63 32.21 o 10 8 0 72.61 86.03 33.61 o 1 9 0 1010.01 1092.74 35.84 o 3 9 0 182.87 198.13 15.76 o 5 9 0 139.68 117.69 14.14 o 7 9 0 245.50 273.41 23.61 o 9 9 0 114.47 65.41 37.02 o 0 10 0 917.25 866.83 63.51 o 2 10 0 140.35 157.36 34.46 o 4 10 0 539.99 489.03 32.22 o 6 10 0 71.07 82.21 27.71 o 8 10 0 15.22 7.82 31.37 o 1 11 0 56.27 50.04 26.90 o 3 11 0 152.86 147.91 17.49 o 5 11 0 211.59 233.61 37.72 o 7 11 0 32.73 0.00 36.52 o 0 12 0 57.85 79.39 34.97 o 2 12 0 367.89 383.52 31.34 o 4 12 0 28.90 0.00 107.70 o 6 12 0 4.68 0.00 31.25 o 1 13 0 158.23 143.32 37.06 o 3 13 0 79.75 109.76 38.21 o -13 1 1 69.60 86.31 43.05 o -11 1 1 265.73 233.40 21.59 o -9 1 1 13.27 21.74 11.73 o -7 1 1 1871.92 1913.93 39.53 o -5 1 1 1272.16 1199.28 25.44 o -3 1 1 6909.13 6174.37 99.03 o -1 1 1 9235.44 8903.55 149.94 o 1 1 1 4016.79 3579.32 49.22 o 3 1 1 2686.49 2425.39 48.55 o 5 1 1 1725.98 1733.75 57.75 o 7 1 1 1217.55 1284.24 29.87 o 9 1 1 275.63 284.79 19.24 o 11 1 1 641.18 680.51 74.11 o 13 1 1 2.73 12.83 29.23 o -12 2 1 171.26 156.53 42.10 o -10 2 1 95.73 94.48 14.03 o -8 2 1 340.68 390.96 15.22 o -6 2 1 1057.07 1106.35 24.44 o -4 2 1 336.67 319.53 10.16 o -2 2 1 322.14 326.86 9.90 o 0 2 1 37485.60 41466.07 1468.83 o 2 2 1 7621.24 7026.43 104.20 o 4 2 1 2155.55 1965.48 43.95 o 6 2 1 864.59 912.18 20.56 o 8 2 1 62.85 66.43 7.90 o 10 2 1 234.04 208.92 13.35 o 12 2 1 27.77 47.21 37.74 o -13 3 1 91.76 90.18 38.18 o -11 3 1 38.64 45.10 28.83 o -9 3 1 112.54 91.03 16.20 o -7 3 1 299.81 351.52 18.06 o -5 3 1 1280.67 1367.78 33.41 o -3 3 1 2783.09 2704.89 52.44 o -1 3 1 3359.28 3155.41 60.59 o 1 3 1 4648.76 4393.16 81.77 o 3 3 1 724.17 683.26 20.80 o 5 3 1 409.38 411.84 18.61 o 7 3 1 269.68 300.86 12.54 o 9 3 1 100.31 109.78 18.85 o 11 3 1 13.22 37.31 24.55 o 13 3 1 37.69 7.20 22.27 o -12 4 1 55.89 21.62 41.32 o -10 4 1 198.02 191.80 18.78 o -8 4 1 57.07 50.55 9.06 o -6 4 1 325.66 335.64 16.17 o -4 4 1 2444.74 2349.65 48.74 o -2 4 1 580.65 577.18 17.73 o 0 4 1 7120.05 6824.55 119.70 o 2 4 1 760.11 689.93 16.75 o 4 4 1 1258.95 1337.41 27.18 o 6 4 1 2292.14 2334.51 44.02 o 8 4 1 57.22 41.51 10.08 o 10 4 1 128.62 117.06 17.34 o 12 4 1 71.75 176.37 212.74 o -11 5 1 83.03 64.49 33.13 o -9 5 1 229.57 207.63 13.21 o -7 5 1 1.78 0.96 11.80 o -5 5 1 195.73 252.59 16.60 o -3 5 1 2394.89 2470.16 44.64 o -1 5 1 7295.18 7393.13 129.54 o 1 5 1 6885.49 7006.07 122.18 o 3 5 1 1147.92 1377.85 28.59 o 5 5 1 4692.39 5074.33 97.96 o 7 5 1 531.14 530.43 22.57 o 9 5 1 109.71 108.50 17.79 o 11 5 1 125.83 89.73 27.61 o -12 6 1 30.07 28.16 31.85 o -10 6 1 75.98 99.12 28.73 o -8 6 1 444.54 357.21 50.65 o -6 6 1 595.43 630.37 22.39 o -4 6 1 65.52 63.62 6.35 o -2 6 1 1964.48 1960.34 38.16 o 0 6 1 601.09 617.36 21.19 o 2 6 1 1030.54 1156.67 26.10 o 4 6 1 558.51 539.95 16.41 o 6 6 1 122.53 112.53 8.42 o 8 6 1 174.24 166.23 23.03 o 10 6 1 22.25 47.77 19.22 o 12 6 1 1.32 0.00 21.92 o -11 7 1 8.59 10.95 29.14 o -9 7 1 113.66 122.16 58.99 o -7 7 1 1126.92 1209.86 39.27 o -5 7 1 430.60 448.14 16.57 o -3 7 1 2106.02 2187.63 41.77 o -1 7 1 744.46 727.87 25.98 o 1 7 1 1829.07 1870.48 43.18 o 3 7 1 735.91 769.58 20.87 o 5 7 1 196.56 212.89 25.19 o 7 7 1 103.51 111.09 22.88 o 9 7 1 47.27 80.59 26.60 o 11 7 1 1.19 0.00 32.70 o -10 8 1 57.34 54.89 34.61 o -8 8 1 444.30 464.19 26.89 o -6 8 1 1095.52 1101.73 90.56 o -4 8 1 207.88 224.19 14.21 o -2 8 1 284.87 334.59 28.01 o 0 8 1 494.66 503.85 23.25 o 2 8 1 616.80 612.73 25.83 o 4 8 1 363.16 317.11 14.13 o 6 8 1 530.29 542.41 87.17 o 8 8 1 493.10 516.86 45.20 o 10 8 1 136.08 127.16 47.10 o -9 9 1 47.27 59.56 35.78 o -7 9 1 35.40 19.25 14.51 o -5 9 1 660.30 689.82 43.79 o -3 9 1 502.44 516.85 46.70 o -1 9 1 59.66 53.09 14.29 o 1 9 1 5.39 5.32 15.86 o 3 9 1 258.26 251.84 18.64 o 5 9 1 33.10 30.95 11.46 o 7 9 1 85.24 89.56 16.11 o 9 9 1 9.36 13.04 31.38 o -8 10 1 116.48 109.93 45.43 o -6 10 1 279.97 269.09 36.35 o -4 10 1 15.00 9.35 11.77 o -2 10 1 55.85 49.30 22.14 o 0 10 1 14.55 2.33 25.50 o 2 10 1 186.45 194.50 21.35 o 4 10 1 245.61 252.83 18.11 o 6 10 1 29.48 13.57 14.91 o 8 10 1 10.53 44.95 35.70 o -7 11 1 21.26 1.40 41.65 o -5 11 1 50.51 85.07 32.94 o -3 11 1 7.07 26.42 16.76 o -1 11 1 147.67 88.19 27.17 o 1 11 1 221.86 227.92 38.81 o 3 11 1 109.37 73.74 16.30 o 5 11 1 4.25 0.00 31.32 o 7 11 1 12.15 0.00 65.62 o -6 12 1 103.11 154.47 40.90 o -4 12 1 5.42 0.00 31.53 o -2 12 1 40.59 19.40 30.16 o 0 12 1 177.03 169.36 30.85 o 2 12 1 284.13 296.58 27.14 o 4 12 1 74.58 74.08 50.63 o 6 12 1 91.46 74.37 35.25 o -3 13 1 4.37 0.00 33.85 o -1 13 1 1.92 0.00 36.32 o 1 13 1 102.83 81.68 48.57 o 3 13 1 17.21 9.72 29.92 o -12 0 2 132.66 123.18 53.19 o -10 0 2 343.57 370.69 25.43 o -8 0 2 592.71 634.41 35.44 o -6 0 2 2814.73 2906.81 67.16 o -4 0 2 20576.31 21115.13 409.41 o -2 0 2 29672.46 32727.68 754.75 o 0 0 2 36.65 16.12 1.68 o 2 0 2 16773.56 16964.88 402.90 o 4 0 2 4121.31 3940.08 127.32 o 6 0 2 1811.59 1813.13 56.49 o 8 0 2 383.79 459.44 32.15 o 10 0 2 1524.07 1601.85 95.41 o 12 0 2 86.31 64.16 53.08 o -13 1 2 18.05 0.00 31.11 o -11 1 2 63.02 68.72 17.88 o -9 1 2 17.00 27.88 11.73 o -7 1 2 835.03 808.01 24.28 o -5 1 2 2348.04 2330.07 40.50 o -3 1 2 11648.44 11259.78 158.72 o -1 1 2 12495.44 12480.67 213.90 o 1 1 2 4034.28 3902.82 58.78 o 3 1 2 3957.84 3761.32 68.75 o 5 1 2 1697.92 1648.99 36.09 o 7 1 2 637.58 631.98 23.15 o 9 1 2 867.22 884.81 27.30 o 11 1 2 173.14 221.13 39.02 o 13 1 2 12.42 24.28 35.96 o -12 2 2 277.02 312.81 40.74 o -10 2 2 107.55 118.47 14.81 o -8 2 2 14.04 29.22 8.58 o -6 2 2 1308.94 1384.16 29.07 o -4 2 2 2842.47 2710.37 46.17 o -2 2 2 2080.94 1971.71 38.40 o 0 2 2 16071.27 15921.39 278.19 o 2 2 2 5763.68 5035.36 77.40 o 4 2 2 2804.77 2597.28 50.76 o 6 2 2 1831.79 1841.13 50.51 o 8 2 2 426.29 434.52 15.04 o 10 2 2 63.20 45.21 21.40 o 12 2 2 63.71 37.28 28.56 o -13 3 2 41.99 64.23 32.68 o -11 3 2 656.74 704.78 47.99 o -9 3 2 238.46 222.06 26.91 o -7 3 2 1206.85 1308.74 33.55 o -5 3 2 2898.30 3062.89 46.53 o -3 3 2 256.92 268.92 11.43 o -1 3 2 11623.89 11497.76 195.48 o 1 3 2 29937.30 30488.26 451.15 o 3 3 2 178.41 159.02 8.89 o 5 3 2 6751.48 6591.38 180.54 o 7 3 2 1332.98 1303.89 40.16 o 9 3 2 98.74 107.55 14.68 o 11 3 2 416.30 381.27 28.97 o 13 3 2 17.65 17.87 24.22 o -12 4 2 63.77 55.60 19.52 o -10 4 2 188.05 174.37 27.91 o -8 4 2 372.49 348.05 13.70 o -6 4 2 58.27 52.32 6.28 o -4 4 2 206.21 202.63 13.68 o -2 4 2 1039.97 1038.08 24.34 o 0 4 2 17274.53 17209.64 293.40 o 2 4 2 650.59 624.73 15.41 o 4 4 2 918.34 972.36 22.39 o 6 4 2 255.97 243.13 11.15 o 8 4 2 250.45 203.59 12.58 o 10 4 2 87.03 78.15 16.90 o 12 4 2 40.30 70.98 75.20 o -11 5 2 12.54 0.00 23.27 o -9 5 2 32.35 39.92 8.24 o -7 5 2 278.22 289.81 16.82 o -5 5 2 394.55 388.45 15.08 o -3 5 2 59.21 53.92 5.63 o -1 5 2 3593.08 3680.14 68.26 o 1 5 2 784.20 718.57 20.27 o 3 5 2 495.42 461.75 13.21 o 5 5 2 501.88 551.57 18.65 o 7 5 2 250.01 252.30 18.74 o 9 5 2 65.38 56.85 13.22 o 11 5 2 0.95 28.82 26.92 o -12 6 2 5.23 15.80 34.37 o -10 6 2 144.32 127.68 41.10 o -8 6 2 34.21 20.98 15.95 o -6 6 2 3.91 0.00 9.13 o -4 6 2 221.57 250.28 12.28 o -2 6 2 747.38 794.86 25.15 o 0 6 2 1033.31 937.32 25.97 o 2 6 2 2.33 4.30 7.54 o 4 6 2 690.49 697.24 18.42 o 6 6 2 624.86 663.76 18.17 o 8 6 2 65.63 45.20 13.11 o 10 6 2 170.89 179.04 17.97 o 12 6 2 10.15 42.36 38.65 o -11 7 2 17.77 47.53 42.20 o -9 7 2 3.25 5.62 31.76 o -7 7 2 14.50 2.74 19.47 o -5 7 2 718.53 676.33 19.88 o -3 7 2 327.14 322.46 13.79 o -1 7 2 837.07 940.47 26.56 o 1 7 2 2313.62 2390.43 53.49 o 3 7 2 278.98 282.85 13.93 o 5 7 2 0.30 0.18 8.69 o 7 7 2 155.55 157.60 44.17 o 9 7 2 114.08 111.24 35.71 o 11 7 2 1.08 0.00 43.53 o -10 8 2 83.82 95.71 36.72 o -8 8 2 36.89 32.85 13.36 o -6 8 2 0.88 0.00 22.41 o -4 8 2 24.90 27.52 7.82 o -2 8 2 144.65 155.21 16.64 o 0 8 2 378.24 374.23 19.95 o 2 8 2 275.17 309.42 19.52 o 4 8 2 264.50 265.42 14.59 o 6 8 2 35.07 7.20 23.23 o 8 8 2 5.80 16.95 24.10 o 10 8 2 88.45 148.79 68.35 o -9 9 2 84.36 45.89 33.97 o -7 9 2 246.24 251.96 22.81 o -5 9 2 98.02 117.24 14.97 o -3 9 2 371.22 334.45 28.10 o -1 9 2 264.97 287.82 28.23 o 1 9 2 1781.70 1784.08 49.46 o 3 9 2 1328.17 1328.59 69.87 o 5 9 2 190.92 192.64 16.37 o 7 9 2 491.16 541.19 25.38 o 9 9 2 31.34 44.64 33.58 o -8 10 2 78.55 90.55 36.04 o -6 10 2 67.18 41.64 68.67 o -4 10 2 323.05 311.38 27.58 o -2 10 2 111.01 114.27 28.03 o 0 10 2 556.51 542.35 41.00 o 2 10 2 254.54 271.00 26.96 o 4 10 2 162.26 136.94 17.71 o 6 10 2 101.97 120.46 31.30 o 8 10 2 21.30 0.00 32.86 o -7 11 2 32.46 55.30 37.14 o -5 11 2 22.59 13.91 25.23 o -3 11 2 38.11 27.10 14.32 o -1 11 2 119.02 101.08 25.88 o 1 11 2 87.88 136.20 30.50 o 3 11 2 49.53 51.06 18.28 o 5 11 2 68.83 74.72 38.57 o 7 11 2 115.32 122.90 40.24 o -6 12 2 35.98 11.99 72.68 o -4 12 2 48.53 68.51 41.52 o -2 12 2 14.82 0.00 29.82 o 0 12 2 28.52 0.00 29.75 o 2 12 2 62.35 53.52 26.02 o 4 12 2 22.65 32.16 27.93 o 6 12 2 82.42 102.92 39.49 o -5 13 2 22.85 0.00 35.76 o -3 13 2 61.10 32.12 32.39 o -1 13 2 13.21 47.08 45.43 o 1 13 2 125.41 97.22 38.91 o 3 13 2 8.89 9.60 37.58 o -13 1 3 90.21 112.41 62.77 o -11 1 3 56.92 61.58 15.38 o -9 1 3 427.54 453.17 20.06 o -7 1 3 2209.94 2094.84 43.01 o -5 1 3 2209.37 2184.66 40.68 o -3 1 3 13708.10 13504.82 185.59 o -1 1 3 1832.65 1688.07 29.82 o 1 1 3 11356.71 10654.42 125.28 o 3 1 3 720.20 649.12 19.53 o 5 1 3 1296.63 1303.10 30.95 o 7 1 3 65.02 64.19 11.00 o 9 1 3 58.47 62.93 10.75 o 11 1 3 459.87 465.04 74.75 o 13 1 3 1.45 0.00 33.22 o -12 2 3 109.83 71.48 26.88 o -10 2 3 568.35 637.13 27.84 o -8 2 3 390.91 389.97 21.48 o -6 2 3 1007.40 999.28 22.99 o -4 2 3 1380.10 1322.36 26.16 o -2 2 3 7320.42 6792.28 123.69 o 0 2 3 46443.61 53187.35 1719.15 o 2 2 3 5082.86 4708.59 62.20 o 4 2 3 1275.97 1237.12 24.21 o 6 2 3 59.92 52.55 9.48 o 8 2 3 60.63 67.51 16.16 o 10 2 3 105.52 47.47 18.82 o 12 2 3 21.98 7.57 23.66 o -13 3 3 21.91 28.25 35.59 o -11 3 3 60.42 75.40 30.65 o -9 3 3 586.11 595.19 34.68 o -7 3 3 194.14 198.59 16.35 o -5 3 3 2741.53 2631.90 41.85 o -3 3 3 959.44 893.62 21.54 o -1 3 3 5090.65 4851.57 89.57 o 1 3 3 6370.29 5998.54 86.87 o 3 3 3 2758.37 2679.19 38.90 o 5 3 3 3372.73 3539.58 80.29 o 7 3 3 2081.68 2064.80 82.06 o 9 3 3 502.85 541.22 30.56 o 11 3 3 132.45 143.15 21.33 o -12 4 3 26.78 14.49 23.55 o -10 4 3 103.10 124.51 15.98 o -8 4 3 175.80 169.44 10.26 o -6 4 3 1559.41 1640.77 32.58 o -4 4 3 137.03 145.14 16.45 o -2 4 3 229.43 239.67 11.54 o 0 4 3 5912.67 5375.30 97.55 o 2 4 3 443.41 442.70 12.74 o 4 4 3 2063.13 2234.99 37.27 o 6 4 3 321.31 341.26 15.53 o 8 4 3 15.75 14.48 9.83 o 10 4 3 356.06 331.43 23.63 o 12 4 3 3.33 7.92 22.18 o -11 5 3 67.72 53.25 21.77 o -9 5 3 266.67 249.17 22.39 o -7 5 3 589.16 630.62 26.16 o -5 5 3 3469.98 3647.27 66.74 o -3 5 3 1834.23 2020.24 45.24 o -1 5 3 6359.89 6258.80 119.11 o 1 5 3 2798.19 2848.77 57.78 o 3 5 3 720.15 718.08 19.24 o 5 5 3 300.32 325.97 9.81 o 7 5 3 62.62 57.29 9.44 o 9 5 3 134.09 109.25 15.88 o 11 5 3 39.14 30.76 20.48 o -12 6 3 9.56 20.07 39.96 o -10 6 3 30.40 56.81 19.28 o -8 6 3 109.40 89.33 12.49 o -6 6 3 148.62 149.64 14.90 o -4 6 3 535.49 521.22 15.89 o -2 6 3 158.92 199.13 13.66 o 0 6 3 4650.87 4889.34 124.98 o 2 6 3 881.98 924.13 22.53 o 4 6 3 78.91 69.11 8.63 o 6 6 3 36.63 61.66 15.03 o 8 6 3 98.85 80.24 13.63 o 10 6 3 89.23 61.18 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