#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203535.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_2203535_Fobs loop_ _publ_author_name 'You, Zhong-Lu' 'Zhu, Hai-Liang' 'Liu, Wei-Sheng' _publ_section_title ; A butterfly-shaped Schiff base complex: bis[2-(cyclopropyliminiomethyl)naphthalato]dithiocyanatozinc(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m560 _journal_page_last m562 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.250 _cell_angle_beta 86.220 _cell_angle_gamma 67.200 _cell_length_a 8.8490 _cell_length_b 9.8030 _cell_length_c 17.0190 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ac6095Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.21 _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 6611.97 7051.02 284.90 o 2 0 0 1798.68 1841.88 81.88 o 3 0 0 5540.53 5235.57 234.98 o 4 0 0 873.94 770.98 23.38 o 5 0 0 2462.20 2359.11 171.02 o 6 0 0 1451.81 1358.41 58.64 o 7 0 0 59.14 63.86 26.16 o 8 0 0 5.66 11.55 23.44 o 9 0 0 0.65 -14.20 26.72 o -9 1 0 88.92 77.29 35.40 o -8 1 0 2.27 5.88 29.02 o -7 1 0 302.95 298.89 38.21 o -6 1 0 45.61 38.07 22.12 o -5 1 0 322.65 312.36 31.31 o -4 1 0 113.80 85.41 20.13 o -3 1 0 19.58 24.95 12.90 o -2 1 0 385.89 382.24 22.50 o 0 1 0 5586.75 6166.63 57.56 o 1 1 0 6252.39 6335.97 53.18 o 2 1 0 4.49 11.48 6.30 o 3 1 0 153.72 160.37 11.78 o 4 1 0 1025.19 951.38 34.62 o 5 1 0 218.72 233.56 17.35 o 6 1 0 6.07 -1.11 11.49 o 7 1 0 166.56 150.07 27.80 o 8 1 0 100.13 62.40 29.50 o 9 1 0 12.25 -15.07 24.32 o 10 1 0 1.08 -19.38 27.65 o -8 2 0 28.79 5.34 45.43 o -7 2 0 93.89 59.03 26.96 o -6 2 0 453.36 408.61 58.52 o -5 2 0 26.97 12.72 22.72 o -4 2 0 612.29 553.55 37.45 o 0 2 0 5327.64 5938.95 344.92 o 1 2 0 75.94 77.30 10.62 o 2 2 0 5011.84 5947.12 90.00 o 3 2 0 247.45 249.62 15.93 o 4 2 0 223.21 204.40 14.38 o 5 2 0 279.33 243.48 16.48 o 6 2 0 80.25 85.79 20.68 o 7 2 0 342.52 320.53 34.82 o 8 2 0 3.76 -0.04 22.26 o 9 2 0 27.97 8.76 23.40 o 10 2 0 27.98 97.05 50.24 o -8 3 0 116.40 60.50 55.15 o -7 3 0 33.64 45.43 50.77 o -6 3 0 166.86 97.59 46.82 o -5 3 0 884.09 855.30 77.60 o -4 3 0 289.34 257.17 43.40 o -3 3 0 30.34 64.41 17.64 o -2 3 0 3790.93 4124.02 71.29 o -1 3 0 62.22 72.21 14.90 o 0 3 0 2635.63 2675.07 89.78 o 1 3 0 2606.29 2937.04 49.80 o 2 3 0 658.77 789.11 33.19 o 3 3 0 399.88 478.58 16.31 o 4 3 0 1652.65 1341.33 28.86 o 5 3 0 87.33 77.36 12.97 o 6 3 0 399.04 389.32 22.92 o 7 3 0 459.09 440.32 35.26 o 8 3 0 0.16 11.96 21.44 o 9 3 0 129.27 161.50 46.82 o -7 4 0 6.00 6.84 50.77 o -6 4 0 108.83 131.26 56.65 o -5 4 0 15.71 114.15 50.77 o -2 4 0 19.08 4.94 16.23 o -1 4 0 357.03 418.52 38.32 o 0 4 0 125.26 99.80 18.06 o 1 4 0 3278.54 3683.07 65.05 o 2 4 0 729.78 667.24 26.66 o 3 4 0 5.34 9.46 9.50 o 4 4 0 312.20 272.79 14.70 o 5 4 0 134.68 124.82 13.39 o 6 4 0 3.79 3.68 11.89 o 7 4 0 565.84 540.30 28.39 o 8 4 0 12.57 18.08 17.45 o 10 4 0 1.52 -14.11 36.56 o -7 5 0 2.59 -12.72 50.77 o -6 5 0 178.23 247.87 63.92 o -4 5 0 105.09 82.94 45.85 o -3 5 0 259.35 300.03 54.19 o -2 5 0 539.94 528.55 37.49 o -1 5 0 59.76 59.55 19.82 o 0 5 0 1458.56 1448.50 50.68 o 1 5 0 1283.20 1342.13 129.76 o 2 5 0 54.62 45.10 15.77 o 3 5 0 1865.11 2195.81 337.87 o 4 5 0 1123.08 1013.74 41.95 o 5 5 0 825.34 697.50 25.46 o 6 5 0 438.29 412.99 34.44 o 7 5 0 64.15 105.07 21.15 o 8 5 0 171.92 184.10 27.53 o 9 5 0 181.94 167.38 43.93 o 10 5 0 2.06 -9.73 38.59 o -6 6 0 13.09 25.33 51.73 o -5 6 0 20.35 136.17 55.58 o -4 6 0 621.68 634.80 80.06 o -3 6 0 1.06 -14.64 34.20 o -2 6 0 551.63 561.62 42.67 o -1 6 0 265.49 261.31 29.32 o 0 6 0 137.10 126.11 22.66 o 1 6 0 2088.31 2328.50 64.10 o 2 6 0 4196.18 4854.71 193.41 o 3 6 0 510.27 597.54 81.93 o 4 6 0 72.80 93.84 17.71 o 5 6 0 449.50 326.13 26.83 o 6 6 0 2.18 38.06 18.47 o 7 6 0 715.24 672.84 40.08 o 8 6 0 1.93 21.50 17.85 o 9 6 0 11.33 14.75 18.70 o 10 6 0 10.34 -12.19 37.52 o -5 7 0 9.90 42.43 43.93 o -4 7 0 56.70 28.32 40.94 o -3 7 0 158.08 129.33 45.85 o -2 7 0 21.68 -5.88 31.21 o -1 7 0 473.72 553.42 43.64 o 0 7 0 525.04 575.51 41.35 o 1 7 0 140.67 150.59 23.68 o 2 7 0 359.12 456.47 36.78 o 3 7 0 559.20 598.95 50.98 o 4 7 0 43.12 18.06 33.13 o 5 7 0 361.25 435.67 52.16 o 6 7 0 16.71 22.56 17.21 o 7 7 0 51.11 36.85 19.80 o 8 7 0 19.08 33.13 30.25 o 9 7 0 0.19 12.19 29.71 o -4 8 0 32.28 36.56 53.23 o -3 8 0 15.86 56.65 50.24 o -2 8 0 402.94 307.40 58.57 o -1 8 0 11.86 5.61 23.57 o 0 8 0 551.88 603.73 44.78 o 1 8 0 853.71 889.38 122.76 o 2 8 0 100.18 85.29 25.09 o 3 8 0 587.32 514.23 61.03 o 4 8 0 318.50 462.07 64.88 o 6 8 0 88.72 86.36 39.55 o 7 8 0 210.55 232.26 44.36 o 8 8 0 0.24 1.50 26.83 o 9 8 0 9.55 20.95 29.71 o -3 9 0 7.23 11.22 40.51 o -2 9 0 12.54 29.29 46.39 o -1 9 0 7.49 9.73 36.13 o 0 9 0 8.57 -4.85 23.85 o 1 9 0 2.11 -3.95 25.31 o 2 9 0 13.28 15.18 35.59 o 3 9 0 35.00 63.38 37.09 o 4 9 0 2.89 98.55 45.43 o 5 9 0 2.59 8.34 32.17 o 6 9 0 0.61 -11.22 32.71 o 7 9 0 0.33 -11.22 27.79 o 8 9 0 23.19 3.42 28.75 o 9 9 0 46.97 30.78 36.56 o -1 10 0 37.18 68.83 48.74 o 1 10 0 173.89 154.13 51.20 o 2 10 0 52.74 127.30 46.39 o 3 10 0 137.54 185.87 54.19 o 4 10 0 2.32 16.57 38.59 o 5 10 0 9.46 2.46 32.17 o 6 10 0 2.98 -9.73 36.56 o 7 10 0 3.91 1.92 32.71 o 8 10 0 43.99 44.89 39.98 o 1 11 0 136.77 135.64 54.62 o 2 11 0 405.90 444.00 77.60 o 3 11 0 0.93 28.75 44.36 o 4 11 0 68.62 97.59 48.31 o 5 11 0 86.98 121.96 46.39 o 6 11 0 1.18 -6.31 39.98 o 7 11 0 65.68 94.17 43.93 o -6 -11 1 69.98 119.07 43.40 o -5 -11 1 44.71 76.10 46.39 o -4 -11 1 13.66 17.10 33.67 o -3 -11 1 99.54 146.33 54.19 o -2 -11 1 87.59 125.38 49.81 o -8 -10 1 0.22 48.31 39.55 o -7 -10 1 6.85 9.30 35.17 o -6 -10 1 4.98 -12.72 33.13 o -5 -10 1 51.03 106.89 47.35 o -4 -10 1 6.55 35.17 34.63 o -3 -10 1 21.18 38.05 38.59 o -2 -10 1 9.59 28.32 42.01 o -1 -10 1 7.96 6.84 39.55 o 1 -10 1 38.59 61.99 39.55 o -9 -9 1 16.83 20.52 32.17 o -8 -9 1 6.37 1.50 30.25 o -7 -9 1 165.66 173.16 45.85 o -6 -9 1 74.05 58.57 37.09 o -5 -9 1 125.97 89.78 39.01 o -4 -9 1 85.67 59.54 38.59 o -3 -9 1 71.74 86.90 39.55 o -2 -9 1 12.84 28.32 36.56 o -1 -9 1 223.06 265.44 38.53 o 0 -9 1 168.29 87.62 26.96 o 1 -9 1 4.62 -0.96 41.47 o 2 -9 1 129.63 149.75 54.19 o -9 -8 1 19.25 34.20 34.63 o -8 -8 1 164.43 148.79 42.01 o -7 -8 1 48.43 57.08 30.78 o -6 -8 1 17.85 -0.96 26.83 o -5 -8 1 322.11 341.07 55.58 o -3 -8 1 61.06 109.24 42.43 o -2 -8 1 238.53 258.65 59.32 o -1 -8 1 43.86 40.18 23.87 o 0 -8 1 170.33 155.76 30.35 o 1 -8 1 216.49 242.52 49.81 o 2 -8 1 80.62 59.54 43.93 o 3 -8 1 115.68 124.95 47.78 o 4 -8 1 7.21 6.31 48.31 o -9 -7 1 7.64 0.96 28.75 o -8 -7 1 0.89 16.57 25.33 o -7 -7 1 67.86 77.60 32.17 o -6 -7 1 69.47 141.52 37.09 o -5 -7 1 97.94 122.31 40.03 o -4 -7 1 443.52 386.93 51.20 o -3 -7 1 541.33 612.67 48.79 o -2 -7 1 131.29 123.97 22.01 o -1 -7 1 494.96 602.39 55.37 o 0 -7 1 11.74 19.16 23.06 o 1 -7 1 34.86 34.15 23.13 o 2 -7 1 300.28 313.28 56.65 o 3 -7 1 0.45 -23.94 39.55 o 4 -7 1 57.52 19.99 42.43 o 5 -7 1 73.66 69.26 52.16 o -9 -6 1 88.13 125.91 42.01 o -8 -6 1 63.93 75.06 21.53 o -6 -6 1 254.70 215.98 22.72 o -5 -6 1 466.28 473.83 39.78 o -4 -6 1 289.73 300.01 23.26 o -3 -6 1 3130.96 3769.98 273.95 o -2 -6 1 114.72 104.96 37.57 o -1 -6 1 822.95 991.40 48.88 o 0 -6 1 1719.99 2022.59 65.87 o 1 -6 1 187.57 142.95 24.19 o 2 -6 1 954.72 910.69 49.33 o 3 -6 1 429.69 477.67 62.96 o 4 -6 1 0.45 -11.22 38.59 o 5 -6 1 18.85 27.36 50.24 o 6 -6 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