#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017118.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_2017118_Fobs loop_ _publ_author_name 'Langer, Vratislav' 'Gyepesov\'a, Dalma' 'Koh\'utov\'a, M\'aria' 'Valent, Alad\'ar' _publ_section_title ; Dimeric (isoquinoline)(N-salicylidene-D,L-glutamato)copper(II) ethanol solvate ; _journal_coeditor_code SK3299 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m208 _journal_page_last m210 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.477 _cell_angle_beta 69.288 _cell_angle_gamma 69.139 _cell_length_a 9.4211 _cell_length_b 10.9490 _cell_length_c 12.5649 _exptl_crystal_F_000 506.00 _reflns_d_resolution_high 0.8425 _[local]_cod_data_source_file sk3299Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 233.63 _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 2562.34 2865.81 88.11 o 2 0 0 17.91 23.13 8.15 o 3 0 0 187.73 207.46 12.87 o 4 0 0 134.29 172.62 13.84 o 5 0 0 476.84 481.03 24.74 o 6 0 0 502.97 468.18 26.85 o 7 0 0 192.10 174.96 21.49 o 8 0 0 124.06 151.76 23.00 o 9 0 0 130.04 77.57 25.23 o 10 0 0 85.38 73.64 31.75 o -9 1 0 466.82 495.05 40.00 o -8 1 0 450.26 483.21 35.19 o -7 1 0 1189.30 1234.70 53.11 o -6 1 0 685.17 672.48 34.94 o -5 1 0 7.34 7.41 10.48 o -4 1 0 34.36 29.03 7.37 o -3 1 0 3436.82 3345.21 84.12 o -2 1 0 1242.69 1254.52 33.71 o -1 1 0 3132.43 3449.40 85.17 o 1 1 0 483.58 455.49 30.15 o 2 1 0 302.28 344.49 14.17 o 3 1 0 3214.39 3386.47 106.31 o 4 1 0 3028.66 3029.80 98.20 o 5 1 0 962.96 946.79 37.30 o 6 1 0 701.76 681.65 32.11 o 7 1 0 904.11 834.33 55.94 o 8 1 0 52.80 51.86 28.32 o 9 1 0 1.82 -21.60 21.60 o 10 1 0 145.98 142.09 30.51 o -9 2 0 343.16 315.96 42.34 o -8 2 0 344.94 309.46 30.85 o -7 2 0 30.51 45.23 18.96 o -6 2 0 2.56 3.59 13.28 o -5 2 0 512.18 505.15 21.70 o -4 2 0 4333.49 4546.60 115.04 o -3 2 0 4825.32 5470.94 136.36 o -2 2 0 3004.13 3001.45 130.87 o -1 2 0 701.13 645.91 19.92 o 0 2 0 10907.04 11700.82 282.63 o 1 2 0 6951.78 7537.51 207.52 o 2 2 0 4472.68 4705.25 115.37 o 3 2 0 888.48 1076.07 37.63 o 4 2 0 156.18 130.68 11.68 o 5 2 0 937.29 940.11 36.97 o 6 2 0 95.74 111.75 14.92 o 7 2 0 120.97 134.09 43.40 o 8 2 0 41.35 40.46 18.38 o 9 2 0 6.12 -10.56 20.94 o 10 2 0 736.11 870.76 50.71 o -9 3 0 209.42 152.24 38.75 o -8 3 0 19.30 30.41 30.15 o -7 3 0 89.97 103.96 21.26 o -6 3 0 104.22 122.78 15.61 o 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56.78 35.86 o -7 5 0 107.60 170.26 35.35 o -6 5 0 147.27 169.19 25.26 o -5 5 0 77.01 63.47 21.01 o -4 5 0 595.44 636.09 33.06 o -3 5 0 848.13 907.08 37.98 o -2 5 0 1729.26 1714.16 57.91 o -1 5 0 1197.50 1076.64 39.73 o 0 5 0 1484.26 1338.10 44.60 o 1 5 0 97.43 73.72 8.80 o 2 5 0 122.45 121.35 11.37 o 3 5 0 45.90 101.86 11.41 o 4 5 0 1157.54 1218.37 37.10 o 5 5 0 2520.88 2759.90 73.42 o 6 5 0 848.73 754.56 97.39 o 7 5 0 1082.32 1072.92 52.86 o 8 5 0 179.27 147.49 21.74 o 9 5 0 95.12 82.74 52.25 o 10 5 0 40.33 73.76 24.89 o -7 6 0 152.59 128.12 36.44 o -6 6 0 189.43 224.02 33.23 o -5 6 0 74.76 91.11 21.27 o -4 6 0 28.42 0.58 16.63 o -3 6 0 673.89 671.37 33.44 o -2 6 0 1172.54 1080.94 42.71 o -1 6 0 2564.45 2487.05 78.18 o 0 6 0 572.86 577.12 23.91 o 1 6 0 361.44 421.10 19.68 o 2 6 0 1002.02 1016.42 40.24 o 3 6 0 124.56 102.61 13.96 o 4 6 0 2218.69 2291.37 63.77 o 5 6 0 203.34 214.36 39.28 o 6 6 0 121.59 144.89 14.47 o 7 6 0 5.88 15.93 14.07 o 8 6 0 463.31 487.11 71.69 o 9 6 0 4.57 17.70 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47.43 o -4 -10 1 526.21 643.80 81.42 o -3 -10 1 0.99 -13.83 36.12 o -2 -10 1 19.50 -21.21 21.21 o -1 -10 1 0.80 -16.49 16.49 o 0 -10 1 150.23 171.49 50.75 o 1 -10 1 419.82 420.24 29.41 o 2 -10 1 188.11 171.51 24.17 o -7 -9 1 231.70 253.43 30.61 o -6 -9 1 391.11 483.39 36.68 o -5 -9 1 397.82 444.42 32.85 o -4 -9 1 518.27 456.87 29.65 o -3 -9 1 722.80 620.86 35.50 o -2 -9 1 41.34 15.32 16.13 o -1 -9 1 215.80 196.00 33.12 o 0 -9 1 339.34 315.85 22.86 o 1 -9 1 176.06 153.16 38.88 o 2 -9 1 74.11 72.80 17.08 o 3 -9 1 8.96 8.64 16.70 o 4 -9 1 81.67 101.60 22.73 o -8 -8 1 355.53 454.79 40.61 o -7 -8 1 619.54 790.19 44.52 o -6 -8 1 19.11 25.49 18.83 o -5 -8 1 60.95 56.28 16.75 o -4 -8 1 0.15 -8.98 13.06 o -3 -8 1 89.65 135.54 31.27 o -2 -8 1 84.67 98.67 20.23 o -1 -8 1 210.68 193.05 19.66 o 0 -8 1 248.70 252.39 27.27 o 1 -8 1 202.21 220.23 19.78 o 2 -8 1 93.50 102.11 47.57 o 3 -8 1 94.06 71.33 30.38 o 4 -8 1 131.10 86.35 24.22 o 5 -8 1 182.35 279.83 57.16 o -9 -7 1 307.26 321.85 34.81 o -8 -7 1 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