#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016313.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_2016313_Fobs loop_ _publ_author_name 'Tafeenko, Viktor A.' 'Panin, Gennady N.' 'Baranov, Andrey N.' 'Bardasov, Ivan N.' 'Aslanov, Leonid A.' _publ_section_title ; Luminescent properties of three structures built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrol-2-olate and cadmium ; _journal_coeditor_code GA3063 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m541 _journal_page_last m547 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.610 _cell_angle_beta 72.523 _cell_angle_gamma 88.340 _cell_length_a 6.9511 _cell_length_b 8.4052 _cell_length_c 11.3293 _exptl_crystal_F_000 322.00 _reflns_d_resolution_high 0.7577 _[local]_cod_data_source_file ga3063IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd_yel in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.92 _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' 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 1 0 0 163.94 163.86 11.92 o 2 0 0 589.33 556.54 21.42 o 3 0 0 470.98 412.40 23.97 o 4 0 0 989.64 945.80 23.20 o 5 0 0 552.25 568.29 27.11 o 6 0 0 250.94 261.92 19.67 o 7 0 0 141.88 126.39 17.91 o 8 0 0 46.59 38.64 16.10 o -8 1 0 99.73 96.29 20.38 o -7 1 0 196.81 204.36 36.10 o -6 1 0 965.78 901.41 33.14 o -5 1 0 211.13 214.76 17.47 o -4 1 0 685.00 683.58 39.49 o -3 1 0 3854.87 4032.09 40.65 o -2 1 0 22.79 18.32 9.19 o -1 1 0 2374.90 2347.27 82.25 o 0 1 0 1072.82 1065.32 13.17 o 1 1 0 3950.16 3918.50 200.28 o 2 1 0 16.86 19.94 8.62 o 3 1 0 597.01 565.27 27.21 o 4 1 0 85.47 55.44 12.27 o 5 1 0 500.39 439.04 21.27 o 6 1 0 87.86 57.56 18.10 o 7 1 0 15.58 7.90 15.83 o 8 1 0 80.01 96.20 18.14 o -8 2 0 45.46 47.79 18.42 o -7 2 0 58.61 83.46 18.22 o -6 2 0 307.77 286.99 34.28 o -5 2 0 24.20 9.12 15.69 o -4 2 0 642.35 642.34 50.04 o -3 2 0 2641.44 2628.51 35.44 o -2 2 0 156.52 136.86 10.92 o -1 2 0 2148.86 2091.80 26.45 o 0 2 0 68.35 56.96 9.13 o 1 2 0 208.07 199.33 11.35 o 2 2 0 856.14 832.21 17.77 o 3 2 0 4077.51 4049.68 84.85 o 4 2 0 339.03 326.64 17.66 o 5 2 0 506.91 476.23 23.27 o 6 2 0 138.52 146.53 16.62 o 7 2 0 157.83 155.80 22.47 o 8 2 0 173.12 149.61 42.62 o -8 3 0 41.28 7.76 20.39 o -7 3 0 345.03 327.77 26.06 o -6 3 0 44.92 59.64 28.22 o -5 3 0 230.72 250.33 20.81 o -4 3 0 840.27 821.76 31.66 o -3 3 0 1664.46 1654.02 30.98 o -2 3 0 838.01 816.83 20.46 o -1 3 0 206.94 212.84 12.14 o 0 3 0 2753.91 2710.67 38.46 o 1 3 0 411.82 371.55 19.81 o 2 3 0 5262.77 5321.91 60.31 o 3 3 0 106.84 132.66 16.30 o 4 3 0 806.72 758.32 25.19 o 5 3 0 1.46 11.76 14.13 o 6 3 0 80.12 74.94 18.87 o 7 3 0 160.38 155.02 22.57 o 8 3 0 93.02 71.69 29.23 o -8 4 0 4.02 12.03 20.98 o -7 4 0 92.96 157.22 56.25 o -6 4 0 156.02 136.38 20.65 o -5 4 0 38.91 43.07 20.35 o -4 4 0 546.29 561.00 23.76 o -3 4 0 392.08 399.41 19.35 o -2 4 0 15.02 24.18 11.15 o -1 4 0 917.47 885.29 23.40 o 0 4 0 122.10 107.93 12.69 o 1 4 0 1371.04 1294.44 42.55 o 2 4 0 170.57 174.84 20.40 o 3 4 0 1363.97 1401.66 30.52 o 4 4 0 455.84 452.18 75.66 o 5 4 0 306.29 285.06 21.43 o 6 4 0 195.26 150.56 19.66 o 7 4 0 90.48 95.78 18.63 o 8 4 0 121.88 126.96 34.81 o -7 5 0 26.02 27.41 17.65 o -6 5 0 73.08 64.83 18.81 o -5 5 0 93.51 124.33 17.31 o -4 5 0 185.36 207.91 20.60 o -3 5 0 577.57 568.67 56.95 o -2 5 0 1098.12 1064.26 28.45 o -1 5 0 660.99 693.33 23.17 o 0 5 0 2775.69 2946.77 42.73 o 1 5 0 1201.07 1242.07 28.76 o 2 5 0 20.38 0.68 13.75 o 3 5 0 198.24 217.44 17.66 o 4 5 0 550.63 543.17 70.47 o 5 5 0 987.10 941.70 32.89 o 6 5 0 75.41 74.31 19.24 o 7 5 0 33.67 42.70 19.84 o -7 6 0 77.13 48.59 22.46 o -6 6 0 153.42 164.40 21.26 o -5 6 0 118.09 94.87 19.67 o -4 6 0 71.57 83.31 21.78 o -3 6 0 318.11 358.72 27.71 o -2 6 0 520.48 499.13 23.74 o -1 6 0 406.39 394.57 22.83 o 0 6 0 386.82 426.37 22.71 o 1 6 0 120.88 114.10 18.99 o 2 6 0 650.63 662.51 27.24 o 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1 9 0 103.58 61.31 29.00 o 2 9 0 96.89 112.39 31.03 o 3 9 0 63.99 51.44 19.21 o 4 9 0 30.65 38.55 18.35 o 5 9 0 9.43 21.19 17.12 o -3 10 0 22.29 29.74 15.42 o -2 10 0 48.53 100.21 18.44 o -1 10 0 63.30 28.91 20.31 o 0 10 0 10.98 18.23 18.23 o 1 10 0 121.54 119.69 21.36 o 2 10 0 1.85 11.06 17.68 o 3 10 0 127.71 144.32 20.65 o 0 11 0 53.20 21.18 37.66 o -3 -10 1 13.49 28.29 21.17 o -2 -10 1 89.26 51.38 29.18 o -1 -10 1 10.88 13.52 22.10 o 0 -10 1 21.01 10.12 22.66 o 1 -10 1 19.04 34.48 21.56 o 2 -10 1 63.10 90.06 22.32 o 3 -10 1 9.84 1.98 20.67 o -4 -9 1 70.13 72.81 26.69 o -3 -9 1 13.26 15.49 23.41 o -2 -9 1 27.78 29.62 22.06 o -1 -9 1 49.54 23.17 24.74 o 0 -9 1 125.85 117.17 27.14 o 1 -9 1 163.46 142.26 29.95 o 2 -9 1 50.44 9.17 24.58 o 3 -9 1 88.53 101.72 26.51 o 4 -9 1 31.36 38.53 24.43 o 5 -9 1 14.22 4.23 25.14 o -5 -8 1 87.53 83.92 26.94 o -4 -8 1 13.33 30.94 22.04 o -3 -8 1 131.84 127.54 26.70 o -2 -8 1 212.98 190.93 30.45 o -1 -8 1 167.17 164.86 26.98 o 0 -8 1 119.95 141.56 27.74 o 1 -8 1 177.43 188.38 28.80 o 2 -8 1 47.37 88.13 21.87 o 3 -8 1 40.46 35.65 21.97 o 4 -8 1 28.06 58.28 21.81 o 5 -8 1 110.62 144.94 27.94 o 6 -8 1 18.58 12.79 21.54 o -6 -7 1 61.62 73.00 26.94 o -5 -7 1 155.61 161.33 27.56 o -4 -7 1 0.44 5.39 22.28 o -3 -7 1 44.55 55.31 23.13 o -2 -7 1 122.03 106.41 22.32 o -1 -7 1 677.91 719.90 38.06 o 0 -7 1 191.94 202.09 24.92 o 1 -7 1 6.51 38.91 21.64 o 2 -7 1 235.64 222.93 27.44 o 3 -7 1 109.94 121.18 22.92 o 4 -7 1 47.07 23.71 25.77 o 5 -7 1 54.23 73.40 25.32 o 6 -7 1 73.69 60.24 25.87 o -7 -6 1 9.64 13.47 27.47 o -6 -6 1 60.80 64.82 22.37 o -5 -6 1 119.12 150.12 28.53 o -4 -6 1 582.44 656.33 40.47 o -3 -6 1 208.97 181.04 27.42 o -2 -6 1 210.88 204.64 26.88 o -1 -6 1 138.34 167.95 23.26 o 0 -6 1 258.41 250.37 25.91 o 1 -6 1 343.03 340.38 29.13 o 2 -6 1 509.96 468.76 33.83 o 3 -6 1 393.03 379.22 32.14 o 4 -6 1 254.23 286.41 29.59 o 5 -6 1 5.77 23.79 15.65 o 6 -6 1 91.98 130.40 24.18 o 7 -6 1 19.68 12.44 24.30 o -7 -5 1 47.96 26.54 25.97 o -6 -5 1 46.96 42.63 24.96 o -5 -5 1 65.35 86.07 23.21 o -4 -5 1 599.21 555.44 37.06 o -3 -5 1 463.42 507.46 32.59 o -2 -5 1 318.11 377.29 26.92 o -1 -5 1 10.11 9.57 16.83 o 0 -5 1 65.28 58.62 18.28 o 1 -5 1 118.51 72.04 19.61 o 2 -5 1 1042.68 887.45 39.51 o 3 -5 1 559.42 611.56 36.83 o 4 -5 1 25.58 23.59 21.53 o 5 -5 1 177.36 214.80 26.88 o 6 -5 1 94.18 113.01 24.09 o 7 -5 1 172.54 196.22 28.95 o -7 -4 1 32.24 38.85 23.63 o -6 -4 1 34.17 49.63 22.31 o -5 -4 1 190.77 201.82 28.12 o -4 -4 1 40.72 37.35 21.83 o -3 -4 1 480.96 482.80 31.20 o -2 -4 1 169.01 178.86 20.40 o -1 -4 1 1628.87 1470.23 38.50 o 0 -4 1 1571.20 1508.95 38.58 o 1 -4 1 1881.96 1918.03 43.70 o 2 -4 1 411.85 363.95 25.61 o 3 -4 1 1505.39 1412.60 45.78 o 4 -4 1 213.84 197.55 26.92 o 5 -4 1 224.61 263.30 27.85 o 6 -4 1 392.07 415.91 34.65 o 7 -4 1 71.86 69.93 27.35 o 8 -4 1 67.68 24.85 25.86 o -8 -3 1 83.55 53.84 29.60 o -7 -3 1 90.18 140.69 25.81 o -6 -3 1 420.45 353.03 32.52 o -5 -3 1 325.71 310.44 32.67 o -4 -3 1 624.24 655.07 34.09 o -3 -3 1 814.81 920.15 34.51 o -2 -3 1 1833.47 1841.62 41.07 o -1 -3 1 5802.51 5719.43 61.86 o 0 -3 1 2141.28 2082.22 37.40 o 1 -3 1 2.12 6.26 12.94 o 2 -3 1 1442.45 1434.57 36.44 o 3 -3 1 925.45 932.17 34.79 o 4 -3 1 217.80 250.93 23.17 o 5 -3 1 259.05 273.69 26.79 o 6 -3 1 340.98 363.72 33.63 o 7 -3 1 4.09 11.16 20.90 o 8 -3 1 46.31 32.62 28.11 o -8 -2 1 43.94 69.17 22.65 o -7 -2 1 118.17 143.66 30.02 o -6 -2 1 211.08 243.19 29.36 o -5 -2 1 258.67 272.23 29.09 o -4 -2 1 372.26 384.84 28.03 o -3 -2 1 496.84 472.35 25.32 o -2 -2 1 490.56 473.19 20.77 o -1 -2 1 6253.06 6048.72 55.84 o 0 -2 1 5290.99 5474.04 49.32 o 1 -2 1 6367.12 6767.57 59.93 o 2 -2 1 510.95 486.08 22.45 o 3 -2 1 1330.38 1310.95 35.87 o 4 -2 1 647.76 660.29 32.03 o 5 -2 1 455.72 459.83 33.22 o 6 -2 1 96.33 62.15 25.70 o 7 -2 1 237.40 222.72 30.70 o 8 -2 1 34.44 46.22 21.37 o -8 -1 1 69.30 75.60 28.63 o -7 -1 1 306.76 269.07 38.73 o -6 -1 1 140.04 109.52 25.99 o -5 -1 1 138.05 151.45 25.01 o -4 -1 1 1798.25 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1327.08 45.03 o 2 5 1 222.44 222.36 26.28 o 3 5 1 212.05 221.02 25.61 o 4 5 1 53.06 74.17 22.16 o 5 5 1 89.03 89.89 28.65 o 6 5 1 266.39 276.53 32.07 o 7 5 1 114.19 116.48 29.42 o -7 6 1 38.49 4.18 26.38 o -6 6 1 16.56 23.99 22.45 o -5 6 1 15.46 23.79 22.04 o -4 6 1 380.52 365.09 35.45 o -3 6 1 124.46 136.04 25.73 o -2 6 1 330.07 315.27 29.66 o -1 6 1 156.25 123.71 25.09 o 0 6 1 559.68 593.68 35.40 o 1 6 1 271.54 254.78 29.25 o 2 6 1 618.11 673.99 40.22 o 3 6 1 137.76 107.89 26.69 o 4 6 1 826.77 791.72 45.21 o 5 6 1 125.49 138.59 24.46 o 6 6 1 155.55 156.41 30.66 o 7 6 1 141.44 179.71 29.74 o -6 7 1 66.48 37.13 27.23 o -5 7 1 40.64 29.26 27.23 o -4 7 1 64.37 70.21 22.71 o -3 7 1 356.45 340.43 34.81 o -2 7 1 473.15 493.18 38.07 o -1 7 1 61.87 50.12 25.19 o 0 7 1 583.85 661.81 41.33 o 1 7 1 616.21 688.26 42.11 o 2 7 1 284.33 288.43 32.92 o 3 7 1 162.03 151.49 29.74 o 4 7 1 49.02 61.10 26.63 o 5 7 1 116.48 141.30 28.86 o 6 7 1 38.67 12.69 26.40 o -5 8 1 106.07 150.99 24.16 o -4 8 1 26.28 62.31 22.53 o -3 8 1 54.41 14.80 24.93 o -2 8 1 53.54 3.53 24.93 o -1 8 1 167.09 111.10 30.14 o 0 8 1 20.53 46.86 25.48 o 1 8 1 351.26 372.99 37.20 o 2 8 1 56.54 79.36 27.38 o 3 8 1 228.79 210.97 33.80 o 4 8 1 8.11 23.81 26.60 o 5 8 1 74.23 86.13 27.16 o 6 8 1 9.12 13.12 23.31 o -4 9 1 33.92 41.06 26.31 o -3 9 1 95.05 182.50 25.62 o -2 9 1 43.19 37.12 24.95 o -1 9 1 96.51 74.98 28.07 o 0 9 1 147.77 169.36 30.73 o 1 9 1 10.70 28.89 24.45 o 2 9 1 167.08 181.75 34.08 o 3 9 1 28.24 45.56 25.18 o 4 9 1 113.67 76.69 29.98 o 5 9 1 90.94 144.51 26.82 o -3 10 1 44.60 25.21 25.73 o -2 10 1 54.49 64.81 24.65 o -1 10 1 56.46 70.87 25.37 o 0 10 1 63.38 31.38 28.28 o 1 10 1 8.09 4.48 25.60 o 2 10 1 94.20 47.83 31.32 o 3 10 1 9.77 25.02 25.02 o 0 11 1 1.61 19.61 26.95 o 1 11 1 69.66 58.37 26.92 o -2 -10 2 5.44 12.13 23.75 o -1 -10 2 55.71 89.21 24.01 o 0 -10 2 5.19 12.49 23.93 o 1 -10 2 64.65 100.01 25.51 o 2 -10 2 14.33 22.07 22.96 o 3 -10 2 30.13 12.27 26.48 o -4 -9 2 20.14 30.92 24.49 o -3 -9 2 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