#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:39 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180842 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017307.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_2017307_Fobs loop_ _publ_author_name 'Dakovi\'c, Marijana' 'Popovi\'c, Zora' _publ_section_title ; Uncommon isonicotinamide supramolecular synthons in copper(II) complexes directed by nitrate and perchlorate anions ; _journal_coeditor_code GT3009 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m361 _journal_page_last m366 _journal_volume 65 _journal_year 2009 _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 92.090 _cell_angle_gamma 90.000 _cell_length_a 18.7783 _cell_length_b 9.5648 _cell_length_c 18.2630 _exptl_crystal_F_000 1612.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file gt3009IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_1269 R = 0.11 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.94 _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 4 0 0 25788.13 28723.41 1274.21 o 6 0 0 75874.59 68899.97 238.82 o 8 0 0 52104.06 57737.57 285.20 o 10 0 0 12427.28 10689.96 39.08 o 12 0 0 3289.73 3805.15 38.22 o 14 0 0 24496.01 24999.71 151.37 o 16 0 0 6502.40 6496.33 53.65 o 18 0 0 889.18 982.76 22.22 o 20 0 0 3132.21 3032.22 45.45 o 22 0 0 778.95 859.36 24.65 o 3 1 0 7794.93 7586.03 200.59 o 5 1 0 66959.20 66406.83 292.77 o 7 1 0 88.47 94.19 4.36 o 9 1 0 435.41 480.54 6.06 o 11 1 0 5196.46 4704.15 23.46 o 13 1 0 408.17 389.98 7.15 o 15 1 0 593.56 628.48 10.55 o 17 1 0 691.31 717.58 13.83 o 19 1 0 1822.27 1777.49 20.25 o 21 1 0 65.44 62.19 12.49 o 23 1 0 139.58 122.85 15.93 o 0 2 0 50478.03 48708.62 252.49 o 2 2 0 122459.50 109529.55 1571.51 o 4 2 0 4762.85 5192.24 34.59 o 6 2 0 941.28 1159.16 9.03 o 8 2 0 22423.88 21136.89 75.39 o 10 2 0 256.93 302.05 4.94 o 12 2 0 5511.32 5323.14 23.33 o 14 2 0 1165.59 1202.73 10.68 o 16 2 0 2355.13 2317.48 21.23 o 18 2 0 1614.16 1765.13 19.16 o 20 2 0 182.81 149.73 14.68 o 22 2 0 552.91 488.69 18.34 o 1 3 0 2435.94 2497.79 11.45 o 3 3 0 74943.34 70955.89 388.27 o 5 3 0 7940.58 8486.35 20.79 o 7 3 0 13006.08 13089.34 42.87 o 9 3 0 13348.50 13343.66 42.15 o 11 3 0 4272.21 4561.65 17.64 o 13 3 0 3169.10 2962.02 17.12 o 15 3 0 709.34 734.39 9.88 o 17 3 0 2726.45 2852.44 27.00 o 19 3 0 952.95 912.87 19.54 o 21 3 0 947.63 863.97 18.63 o 23 3 0 142.51 111.91 15.70 o 0 4 0 20900.54 21305.67 149.09 o 2 4 0 3826.42 4307.50 19.81 o 4 4 0 23439.42 23640.15 105.34 o 6 4 0 10888.91 10633.40 47.89 o 8 4 0 17.96 54.57 3.67 o 10 4 0 8178.11 7714.34 33.98 o 12 4 0 68.72 75.70 4.75 o 14 4 0 1761.84 1704.70 12.62 o 16 4 0 330.70 396.30 11.25 o 18 4 0 306.30 244.39 16.14 o 20 4 0 1653.17 1708.24 22.42 o 22 4 0 14.69 15.80 13.87 o 1 5 0 2003.78 1953.41 13.72 o 3 5 0 379.63 541.64 8.50 o 5 5 0 4617.23 4274.43 14.83 o 7 5 0 2722.48 2946.20 13.23 o 9 5 0 6259.35 6392.79 29.52 o 11 5 0 8247.96 7866.71 40.48 o 13 5 0 343.94 323.23 8.18 o 15 5 0 794.49 818.54 15.47 o 17 5 0 265.07 255.67 15.55 o 19 5 0 530.65 488.79 18.34 o 21 5 0 282.89 300.11 16.87 o 0 6 0 1419.14 1644.85 17.54 o 2 6 0 3541.03 3842.60 19.74 o 4 6 0 70.72 51.96 6.75 o 6 6 0 944.06 1046.93 9.82 o 8 6 0 2072.79 2020.09 16.10 o 10 6 0 360.57 408.89 10.43 o 12 6 0 728.64 677.45 13.07 o 14 6 0 600.25 649.74 13.44 o 16 6 0 255.96 237.11 15.27 o 18 6 0 8.94 16.64 17.52 o 20 6 0 25.65 31.41 18.49 o 1 7 0 1120.45 1057.60 14.37 o 3 7 0 4389.52 4651.52 22.16 o 5 7 0 19.69 32.04 7.80 o 7 7 0 2728.89 2926.21 15.70 o 9 7 0 2111.99 1966.83 16.12 o 11 7 0 3327.42 3425.48 21.27 o 13 7 0 767.44 765.14 13.70 o 15 7 0 132.94 142.92 12.37 o 17 7 0 1155.78 1110.35 24.88 o 19 7 0 149.72 193.92 20.52 o 0 8 0 81.37 81.32 17.67 o 2 8 0 119.00 128.82 10.69 o 4 8 0 4.23 5.03 8.50 o 6 8 0 242.86 221.81 10.39 o 8 8 0 158.63 175.53 10.04 o 10 8 0 144.77 178.10 12.50 o 12 8 0 802.70 802.60 14.82 o 14 8 0 29.87 44.68 12.25 o 16 8 0 83.38 42.39 12.93 o 18 8 0 121.42 122.15 17.21 o 1 9 0 70.28 86.42 9.96 o 3 9 0 8.59 14.45 10.74 o 5 9 0 205.86 220.83 11.51 o 7 9 0 2.78 4.78 9.97 o 9 9 0 163.19 186.58 11.89 o 11 9 0 666.87 669.23 14.56 o 13 9 0 56.24 64.56 12.10 o 15 9 0 4.50 13.09 12.76 o 0 10 0 80.07 85.25 25.08 o 2 10 0 115.37 116.28 14.52 o 4 10 0 58.93 60.90 11.65 o 6 10 0 50.87 41.41 10.03 o 8 10 0 0.34 11.27 11.98 o 10 10 0 0.33 8.99 12.67 o 12 10 0 244.67 225.85 13.40 o 1 11 0 5.22 9.42 18.40 o 3 11 0 326.58 385.89 22.81 o 5 11 0 2.28 9.42 11.33 o 7 11 0 320.90 325.68 13.93 o 9 11 0 3.62 11.75 13.23 o 0 12 0 1.59 5.20 30.17 o 2 12 0 92.55 134.64 21.98 o 4 12 0 74.54 77.47 19.05 o -23 1 1 439.02 450.64 18.02 o -21 1 1 757.97 748.78 19.11 o -19 1 1 2255.70 2231.15 21.86 o -17 1 1 215.39 211.58 11.41 o -15 1 1 1667.84 1887.17 16.41 o -13 1 1 4632.76 4800.40 18.50 o -11 1 1 6321.41 6418.27 24.60 o -9 1 1 21343.94 22202.96 83.57 o -7 1 1 345.20 529.63 5.00 o -5 1 1 676.10 979.71 11.73 o -3 1 1 1072.89 1039.27 16.50 o 3 1 1 67680.22 56841.58 1632.55 o 5 1 1 51528.80 54058.14 170.75 o 7 1 1 1401.83 1154.41 9.39 o 9 1 1 14610.88 15818.21 28.59 o 11 1 1 7070.28 6670.41 17.98 o 13 1 1 3573.29 3664.97 16.87 o 15 1 1 1755.13 1513.62 16.84 o 17 1 1 615.34 887.99 14.89 o 19 1 1 5461.00 4876.09 29.68 o 21 1 1 1208.78 1285.79 19.18 o 23 1 1 240.91 286.23 17.18 o -22 2 1 189.50 153.74 15.56 o -20 2 1 365.52 395.45 16.98 o -18 2 1 756.58 684.01 13.21 o -16 2 1 749.24 802.55 10.54 o -14 2 1 94.86 106.81 6.85 o -12 2 1 281.76 216.18 6.59 o -10 2 1 2277.67 2337.38 19.03 o -8 2 1 11611.43 11830.60 35.88 o -6 2 1 2508.13 2786.31 14.11 o -4 2 1 6316.55 6178.63 25.85 o -2 2 1 414.72 527.62 5.26 o 0 2 1 58398.40 55025.84 330.76 o 2 2 1 14117.60 14048.72 71.59 o 4 2 1 25373.11 27565.09 99.72 o 6 2 1 3706.62 3989.55 10.54 o 8 2 1 9480.69 9883.07 26.91 o 10 2 1 244.22 289.07 4.30 o 12 2 1 745.03 696.34 6.57 o 14 2 1 634.11 645.77 9.05 o 16 2 1 221.38 176.58 10.55 o 18 2 1 95.49 62.31 10.98 o 20 2 1 31.44 15.46 13.22 o 22 2 1 75.82 75.70 15.54 o -23 3 1 143.04 134.47 15.52 o -21 3 1 201.17 191.33 14.37 o -19 3 1 154.28 142.33 13.98 o -17 3 1 790.51 885.24 14.67 o -15 3 1 1956.78 1789.10 17.64 o -13 3 1 32.31 53.55 5.59 o -11 3 1 2124.00 1981.51 9.05 o -9 3 1 2566.03 2859.98 16.12 o -7 3 1 2199.18 1877.82 7.31 o -5 3 1 3290.56 3385.94 21.81 o -3 3 1 919.70 593.34 6.03 o -1 3 1 24984.84 25530.12 131.78 o 1 3 1 2504.68 2646.76 10.88 o 3 3 1 4467.18 5286.48 19.27 o 5 3 1 25814.78 24830.54 74.27 o 7 3 1 23355.86 24462.95 109.23 o 9 3 1 9433.23 9270.86 40.08 o 11 3 1 2965.55 3123.25 10.55 o 13 3 1 2965.93 2817.18 21.33 o 15 3 1 893.09 910.25 13.02 o 17 3 1 1097.35 958.80 18.00 o 19 3 1 1495.52 1588.60 22.32 o 21 3 1 1020.70 971.40 19.43 o 23 3 1 814.64 855.75 19.37 o -22 4 1 94.03 49.74 13.85 o -20 4 1 1949.43 2038.03 26.63 o -18 4 1 2340.47 2483.96 26.81 o -16 4 1 2394.65 2339.75 18.81 o -14 4 1 124.32 82.91 8.05 o -12 4 1 5743.25 5334.16 16.35 o -10 4 1 1748.31 1765.05 10.37 o -8 4 1 6133.34 5787.92 20.52 o -6 4 1 11880.15 12008.27 35.56 o -4 4 1 12848.70 13736.87 53.37 o -2 4 1 31403.78 32195.01 173.32 o 0 4 1 12455.99 12845.84 39.20 o 2 4 1 2275.28 2343.45 12.01 o 4 4 1 3723.39 3788.52 18.26 o 6 4 1 1249.89 1117.66 7.99 o 8 4 1 8357.41 8686.09 42.64 o 10 4 1 6549.94 6240.91 31.29 o 12 4 1 7074.07 7414.75 33.25 o 14 4 1 74.03 78.57 6.76 o 16 4 1 2115.07 2293.70 24.19 o 18 4 1 1146.39 1057.37 20.49 o 20 4 1 230.04 270.59 15.28 o 22 4 1 4.06 17.63 14.96 o -21 5 1 301.69 325.89 18.11 o -19 5 1 154.05 140.69 16.85 o -17 5 1 475.63 476.58 14.65 o -15 5 1 142.77 140.33 10.98 o -13 5 1 431.95 404.38 10.10 o -11 5 1 18.32 36.25 6.01 o -9 5 1 177.58 148.82 5.96 o -7 5 1 1736.40 1627.14 10.79 o -5 5 1 1667.74 1622.82 11.08 o -3 5 1 5.50 17.12 6.15 o -1 5 1 804.46 787.41 10.01 o 1 5 1 441.91 513.09 8.27 o 3 5 1 113.22 179.75 5.79 o 5 5 1 2202.11 2499.71 15.85 o 7 5 1 10170.38 10050.30 29.32 o 9 5 1 3614.87 3537.50 35.27 o 11 5 1 737.73 741.13 8.77 o 13 5 1 1465.68 1397.22 12.47 o 15 5 1 181.48 183.03 11.84 o 17 5 1 331.96 314.72 16.12 o 19 5 1 729.24 788.41 19.69 o 21 5 1 481.76 470.47 16.90 o -20 6 1 578.05 560.77 23.90 o -18 6 1 645.63 689.47 23.08 o -16 6 1 37.55 36.61 13.72 o -14 6 1 431.17 424.95 12.63 o -12 6 1 1523.47 1637.33 16.73 o -10 6 1 269.13 194.50 7.70 o -8 6 1 648.75 687.27 9.31 o -6 6 1 180.44 162.14 7.01 o -4 6 1 7146.65 7323.52 36.48 o -2 6 1 690.51 797.66 15.21 o 0 6 1 614.62 587.14 8.96 o 2 6 1 9229.24 9352.42 40.51 o 4 6 1 62.91 43.60 6.20 o 6 6 1 256.27 257.22 6.97 o 8 6 1 345.70 295.97 7.44 o 10 6 1 3751.08 4071.45 30.53 o 12 6 1 1221.29 1002.42 12.76 o 14 6 1 62.82 66.34 12.02 o 16 6 1 1693.94 1745.52 27.47 o 18 6 1 308.66 310.69 20.44 o 20 6 1 311.69 325.26 21.11 o -19 7 1 14.14 15.95 18.11 o -17 7 1 92.31 111.78 16.09 o -15 7 1 1.19 0.23 12.57 o -13 7 1 104.31 109.01 10.77 o -11 7 1 364.77 371.72 11.54 o -9 7 1 456.82 421.56 11.07 o -7 7 1 239.33 275.21 8.61 o -5 7 1 387.18 430.45 9.14 o -3 7 1 73.26 101.36 9.48 o -1 7 1 21.80 39.41 8.93 o 1 7 1 53.99 77.37 8.64 o 3 7 1 157.49 202.88 8.09 o 5 7 1 1285.00 1330.38 12.05 o 7 7 1 171.03 208.62 9.22 o 9 7 1 162.02 129.43 9.50 o 11 7 1 13.04 19.48 10.21 o 13 7 1 1326.19 1363.51 15.90 o 15 7 1 66.46 80.30 12.12 o 17 7 1 14.64 43.01 17.79 o 19 7 1 129.24 191.40 20.66 o -18 8 1 54.35 65.08 16.71 o -16 8 1 8.12 0.77 14.88 o -14 8 1 617.10 671.10 14.41 o -12 8 1 15.78 13.77 10.99 o -10 8 1 649.40 689.80 12.28 o -8 8 1 925.15 968.18 13.85 o -6 8 1 1507.27 1386.82 14.12 o -4 8 1 769.21 690.30 12.48 o -2 8 1 1807.32 1841.30 17.07 o 0 8 1 2509.10 2551.19 20.61 o 2 8 1 4192.91 4051.41 30.84 o 4 8 1 432.41 397.21 11.24 o 6 8 1 126.11 131.18 9.30 o 8 8 1 1104.81 1146.05 13.80 o 10 8 1 1165.91 1127.39 16.66 o 12 8 1 919.72 984.34 15.26 o 14 8 1 1366.14 1299.20 18.72 o 16 8 1 1322.74 1252.59 21.68 o 18 8 1 588.57 606.73 21.51 o -15 9 1 0.17 11.17 13.98 o -13 9 1 15.27 17.78 11.60 o -11 9 1 40.76 40.96 11.27 o -9 9 1 233.18 257.20 10.94 o -7 9 1 87.80 102.60 10.21 o -5 9 1 26.53 48.73 10.61 o -3 9 1 90.06 78.79 10.26 o -1 9 1 87.17 89.75 14.53 o 1 9 1 23.43 57.94 12.17 o 3 9 1 318.89 350.92 13.95 o 5 9 1 58.22 51.05 9.88 o 7 9 1 44.21 41.15 9.90 o 9 9 1 17.70 33.74 11.17 o 11 9 1 34.26 43.14 12.45 o 13 9 1 97.84 86.58 13.34 o 15 9 1 188.86 204.83 14.39 o -12 10 1 48.47 54.38 12.31 o -10 10 1 17.37 33.71 11.81 o -8 10 1 95.40 79.10 10.59 o -6 10 1 160.67 155.40 11.29 o -4 10 1 166.32 185.03 11.22 o -2 10 1 807.00 802.17 17.06 o 0 10 1 8.43 15.26 17.93 o 2 10 1 1093.36 1128.63 20.63 o 4 10 1 6.55 12.38 12.80 o 6 10 1 92.87 88.50 11.32 o 8 10 1 28.79 39.19 11.09 o 10 10 1 534.34 575.31 14.84 o 12 10 1 94.84 120.06 12.74 o -9 11 1 56.81 59.70 13.34 o -7 11 1 105.88 117.69 12.15 o -5 11 1 3.72 12.13 11.09 o -3 11 1 5.94 19.53 15.40 o -1 11 1 141.09 168.49 19.99 o 1 11 1 109.24 121.76 19.78 o 3 11 1 40.12 40.31 20.02 o 5 11 1 85.75 94.81 12.36 o 7 11 1 417.09 412.10 14.60 o 9 11 1 70.76 79.65 12.25 o -4 12 1 220.17 224.24 21.77 o -2 12 1 282.25 270.28 23.27 o 0 12 1 4.03 4.63 20.82 o 2 12 1 215.93 215.27 21.57 o 4 12 1 14.34 30.36 16.15 o -22 0 2 2605.15 2560.41 35.35 o -20 0 2 3310.68 3174.03 73.03 o -18 0 2 1453.01 1495.96 25.70 o -16 0 2 1913.48 1984.50 21.34 o -14 0 2 2435.64 1969.20 19.29 o -12 0 2 8448.19 8153.16 31.80 o -10 0 2 9709.71 10404.86 43.30 o -8 0 2 75814.59 73768.87 341.53 o -6 0 2 16176.53 16604.28 135.31 o -4 0 2 404.54 641.71 14.22 o 4 0 2 40.97 240.04 5.63 o 6 0 2 7233.28 7528.46 32.52 o 8 0 2 73392.47 72940.35 406.50 o 10 0 2 692.30 697.75 13.04 o 12 0 2 3144.00 2656.45 24.01 o 14 0 2 6483.73 6729.68 80.27 o 16 0 2 1081.99 1148.56 31.54 o 18 0 2 1523.71 1415.31 40.55 o 20 0 2 24.99 22.12 16.90 o 22 0 2 478.20 529.19 23.01 o -23 1 2 46.13 50.19 15.51 o -21 1 2 1.60 8.88 13.97 o -19 1 2 0.57 4.71 11.36 o -17 1 2 644.49 749.17 11.50 o -15 1 2 693.36 716.30 11.09 o -13 1 2 3420.61 3284.43 13.99 o -11 1 2 2454.37 2735.36 17.72 o -9 1 2 1352.79 1351.38 13.55 o -7 1 2 177.87 386.64 4.73 o -5 1 2 11292.10 11164.49 21.57 o -3 1 2 26685.70 25398.83 386.60 o 3 1 2 19372.37 20612.83 556.64 o 5 1 2 22342.15 24201.45 87.96 o 7 1 2 1157.88 1479.96 6.05 o 9 1 2 3181.68 3035.48 11.60 o 11 1 2 19.25 10.01 3.77 o 13 1 2 610.33 490.90 10.24 o 15 1 2 2306.52 2381.57 18.93 o 17 1 2 352.04 438.24 12.87 o 19 1 2 13.28 25.95 13.27 o 21 1 2 40.30 36.63 12.64 o 23 1 2 60.07 57.87 15.00 o -22 2 2 39.49 34.63 15.07 o -20 2 2 2854.06 2939.72 28.68 o -18 2 2 121.34 103.47 12.97 o -16 2 2 543.78 500.39 12.93 o -14 2 2 460.48 451.33 8.63 o -12 2 2 551.68 490.86 7.92 o -10 2 2 16320.47 15284.81 61.18 o -8 2 2 135.93 261.81 3.74 o -6 2 2 9124.76 8362.04 27.28 o -4 2 2 1721.48 1877.34 16.86 o -2 2 2 21327.81 23345.41 123.87 o 0 2 2 44057.20 45079.00 229.42 o 2 2 2 27392.89 29558.20 138.55 o 4 2 2 1698.38 1705.67 31.83 o 6 2 2 1172.28 936.70 5.35 o 8 2 2 2325.08 3292.39 17.29 o 10 2 2 5282.24 4530.90 26.14 o 12 2 2 236.30 274.50 4.87 o 14 2 2 1062.84 1122.81 9.25 o 16 2 2 300.63 373.52 12.13 o 18 2 2 86.64 38.87 10.98 o 20 2 2 379.24 400.12 14.64 o 22 2 2 188.21 166.57 16.44 o -23 3 2 6.03 23.13 14.34 o -21 3 2 574.88 709.74 18.12 o -19 3 2 1359.70 1305.95 20.87 o -17 3 2 27.29 37.13 10.25 o -15 3 2 3068.49 3254.45 25.27 o -13 3 2 375.87 384.33 7.32 o -11 3 2 419.52 267.65 4.72 o -9 3 2 73.87 55.86 4.88 o -7 3 2 1127.62 1302.05 9.63 o -5 3 2 1918.35 1673.28 8.12 o -3 3 2 8.87 13.98 4.70 o -1 3 2 10705.83 11126.16 41.46 o 1 3 2 8494.51 8354.83 30.65 o 5 3 2 10.89 95.04 3.51 o 7 3 2 938.51 813.59 15.47 o 9 3 2 1995.98 1777.57 11.14 o 11 3 2 6094.27 5861.13 25.61 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