#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016816.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_2016816_Fobs loop_ _publ_author_name 'Yin, Hua' _publ_section_title ; The new three-dimensional supramolecule bis{\m-2-[(4-hydroxybenzoyl)hydrazonomethyl]phenolato}bis[aquacopper(II)] dinitrate ; _journal_coeditor_code SF3086 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m324 _journal_page_last m326 _journal_volume 64 _journal_year 2008 _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 106.548 _cell_angle_gamma 90.000 _cell_length_a 13.8153 _cell_length_b 12.1087 _cell_length_c 18.7869 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file sf3086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' e in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 540.50 _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 2 0 0 115736.86 110470.13 5799.17 o 4 0 0 791.54 1165.97 89.17 o 6 0 0 26795.73 25294.83 940.38 o 8 0 0 1944.40 1703.61 87.28 o 10 0 0 3238.83 3002.10 157.58 o 12 0 0 195.44 267.19 80.09 o 14 0 0 82.79 104.40 103.71 o 16 0 0 112.25 108.85 133.94 o 3 1 0 3666.39 4092.53 96.97 o 5 1 0 915.37 947.99 50.99 o 7 1 0 2732.06 2833.11 82.75 o 9 1 0 786.96 891.47 54.36 o 11 1 0 33.17 87.46 38.97 o 13 1 0 76.36 101.52 44.56 o 15 1 0 225.51 258.63 57.39 o 17 1 0 221.15 265.64 69.93 o 0 2 0 719.12 685.43 36.80 o 2 2 0 183.49 343.89 24.11 o 4 2 0 11997.90 13167.12 438.00 o 6 2 0 3281.05 2964.27 75.07 o 8 2 0 2334.50 2310.07 84.77 o 10 2 0 441.09 495.95 50.16 o 12 2 0 1082.37 1434.93 85.11 o 14 2 0 700.73 717.53 66.40 o 16 2 0 53.02 -32.61 46.39 o 1 3 0 22984.20 25415.21 463.54 o 3 3 0 933.75 976.29 34.00 o 5 3 0 154.63 192.20 27.84 o 7 3 0 4841.03 4686.64 110.87 o 9 3 0 2301.26 2070.70 92.70 o 11 3 0 1010.96 1162.29 90.61 o 13 3 0 730.17 725.98 81.20 o 15 3 0 347.40 446.12 60.31 o 0 4 0 2432.91 2072.84 78.10 o 2 4 0 4784.52 4217.96 70.22 o 4 4 0 34707.69 35045.89 745.78 o 6 4 0 17461.88 18282.95 487.11 o 8 4 0 2752.25 2861.82 78.67 o 10 4 0 5177.80 4921.62 164.47 o 12 4 0 1376.20 1491.49 95.68 o 14 4 0 578.22 597.94 79.19 o 16 4 0 609.48 547.29 87.00 o 1 5 0 4669.62 5598.84 113.07 o 3 5 0 71.01 70.98 21.96 o 5 5 0 3798.57 3900.40 83.01 o 7 5 0 3198.68 3149.88 76.39 o 9 5 0 101.77 97.22 29.31 o 11 5 0 115.56 112.32 44.87 o 13 5 0 629.02 739.23 64.93 o 15 5 0 151.81 144.87 46.76 o 0 6 0 10037.79 10063.11 239.81 o 2 6 0 10533.63 9372.21 128.53 o 4 6 0 7775.65 7322.48 160.18 o 6 6 0 7156.88 7175.81 158.19 o 8 6 0 5029.07 4986.37 110.35 o 10 6 0 1128.20 1204.11 58.85 o 12 6 0 347.06 415.84 51.11 o 14 6 0 46.91 79.22 53.30 o 1 7 0 5598.04 6457.96 94.08 o 3 7 0 876.05 1216.97 35.25 o 5 7 0 286.12 257.19 22.59 o 7 7 0 3075.61 2925.41 114.77 o 9 7 0 3674.28 3680.08 110.78 o 11 7 0 470.28 535.03 44.73 o 13 7 0 2037.46 2134.05 81.90 o 15 7 0 1652.72 1581.44 181.59 o 0 8 0 1253.90 1140.02 50.02 o 2 8 0 34.44 38.65 15.24 o 4 8 0 2716.28 2539.61 81.15 o 6 8 0 2268.41 2099.14 80.65 o 8 8 0 404.71 395.20 30.14 o 10 8 0 2420.81 2427.45 72.50 o 12 8 0 342.10 281.37 44.09 o 14 8 0 65.66 71.16 32.71 o 1 9 0 31.30 52.06 16.78 o 3 9 0 14.73 29.66 15.19 o 5 9 0 54.20 33.70 20.43 o 7 9 0 169.39 174.58 27.81 o 9 9 0 425.85 420.29 33.79 o 11 9 0 13.87 -1.39 26.95 o 13 9 0 13.23 47.39 39.53 o 0 10 0 1976.80 2226.45 57.17 o 2 10 0 4657.37 4889.67 91.75 o 4 10 0 4183.13 4172.76 96.05 o 6 10 0 5212.44 5198.46 124.36 o 8 10 0 4685.85 4623.53 119.84 o 10 10 0 4330.32 4424.75 143.91 o 12 10 0 3451.80 3055.27 104.48 o 1 11 0 769.81 667.47 43.33 o 3 11 0 36.00 20.34 20.01 o 5 11 0 495.10 492.01 59.33 o 7 11 0 976.96 1053.95 43.65 o 9 11 0 1243.42 1235.02 54.37 o 11 11 0 526.08 628.10 106.75 o 0 12 0 19.83 46.22 24.54 o 2 12 0 303.01 261.06 21.34 o 4 12 0 624.63 572.99 34.40 o 6 12 0 176.33 154.15 26.27 o 8 12 0 96.28 151.56 27.38 o 10 12 0 210.40 208.21 33.38 o 1 13 0 172.74 280.78 38.99 o 3 13 0 137.55 143.84 19.49 o 5 13 0 164.80 192.41 27.84 o 7 13 0 324.54 338.39 70.35 o 9 13 0 152.44 195.33 27.99 o 0 14 0 3144.87 3373.51 95.58 o 2 14 0 5043.30 4721.16 118.34 o 4 14 0 4485.95 4108.18 89.12 o 6 14 0 1381.06 1361.07 60.74 o 1 15 0 10.74 12.76 15.79 o 3 15 0 2.23 2.81 24.75 o 5 15 0 85.98 114.82 42.50 o -17 1 1 169.38 250.62 60.83 o -15 1 1 56.71 116.39 61.48 o -13 1 1 21.19 21.80 37.35 o -11 1 1 45.12 23.58 33.65 o -9 1 1 2990.96 2981.05 99.77 o -7 1 1 3994.09 3918.82 96.58 o -5 1 1 10486.09 11116.41 279.81 o -3 1 1 53211.79 52856.32 1478.18 o 3 1 1 6014.00 6036.55 220.63 o 5 1 1 20910.00 20533.16 453.06 o 7 1 1 12620.56 13057.02 264.06 o 9 1 1 4455.73 4357.76 132.47 o 11 1 1 2358.74 2352.65 99.32 o 13 1 1 238.32 266.12 49.38 o 15 1 1 636.02 553.28 78.88 o -16 2 1 193.89 156.80 61.06 o -14 2 1 1937.51 1826.65 104.97 o -12 2 1 7131.37 7104.29 201.33 o -10 2 1 2365.35 2257.83 87.83 o -8 2 1 6238.11 6042.94 147.89 o -6 2 1 13223.12 12843.76 256.36 o -4 2 1 16419.29 17239.29 410.37 o -2 2 1 2413.11 3119.73 69.04 o 0 2 1 9771.39 9614.20 127.60 o 2 2 1 5691.72 6562.61 212.76 o 4 2 1 960.65 1124.77 52.57 o 6 2 1 1219.45 1042.04 47.35 o 8 2 1 2095.03 2004.20 118.83 o 10 2 1 708.46 781.60 68.36 o 12 2 1 998.00 1114.99 101.06 o 14 2 1 456.98 464.67 60.31 o 16 2 1 629.80 888.12 137.98 o -17 3 1 108.26 9.99 100.39 o -15 3 1 31.91 5.96 46.08 o -13 3 1 2.60 10.67 34.08 o -11 3 1 256.98 302.56 45.76 o -9 3 1 250.71 356.21 56.61 o -7 3 1 11.94 8.88 25.43 o -5 3 1 38.51 64.39 22.36 o -3 3 1 326.65 405.05 26.90 o -1 3 1 16.49 34.49 18.28 o 1 3 1 11144.46 11693.47 201.45 o 3 3 1 511.95 667.86 55.10 o 5 3 1 1608.14 1251.53 52.37 o 7 3 1 3142.07 2967.34 74.44 o 9 3 1 682.72 826.46 46.79 o 11 3 1 1385.08 1625.44 104.32 o 13 3 1 21.26 8.41 37.69 o 15 3 1 123.38 46.36 73.40 o -16 4 1 57.23 52.90 50.87 o -14 4 1 96.60 14.24 37.39 o -12 4 1 2176.26 2265.45 103.28 o -10 4 1 3825.02 4059.84 144.67 o -8 4 1 41.45 45.92 26.64 o -6 4 1 919.97 828.86 41.57 o -4 4 1 1382.57 1677.82 48.78 o -2 4 1 11946.96 12354.43 213.34 o 0 4 1 912.96 919.82 35.01 o 2 4 1 41583.77 44101.56 953.27 o 4 4 1 1607.51 1906.39 43.92 o 6 4 1 25.32 12.03 23.98 o 8 4 1 3689.94 3692.15 92.70 o 10 4 1 172.89 209.45 42.83 o 12 4 1 57.03 75.80 37.50 o 14 4 1 13.87 -46.97 46.97 o 16 4 1 296.14 369.03 85.57 o -15 5 1 21.40 34.00 40.70 o -13 5 1 9.79 72.29 43.12 o -11 5 1 7817.83 7579.99 203.57 o -9 5 1 5359.43 5003.66 171.51 o -7 5 1 3869.35 3984.69 101.49 o -5 5 1 32686.88 32790.82 703.00 o -3 5 1 10060.07 9543.49 150.60 o -1 5 1 21615.03 21449.58 330.40 o 1 5 1 87081.71 90461.45 2332.26 o 3 5 1 46764.50 48951.74 1283.61 o 5 5 1 15191.80 15003.84 256.70 o 7 5 1 4637.24 4433.23 105.49 o 9 5 1 6709.81 6421.02 193.99 o 11 5 1 6378.60 6228.84 204.77 o 13 5 1 1263.13 1183.15 83.45 o 15 5 1 214.63 308.54 85.07 o -16 6 1 214.85 147.36 77.76 o -14 6 1 250.72 424.48 60.63 o -12 6 1 23.71 29.30 26.97 o -10 6 1 1161.11 1119.53 51.36 o -8 6 1 10345.33 9998.12 211.52 o -6 6 1 2414.46 2347.56 62.62 o -4 6 1 2742.65 2641.64 51.95 o -2 6 1 21353.85 22689.43 377.76 o 0 6 1 3132.28 3458.01 70.30 o 2 6 1 170.18 122.49 15.55 o 4 6 1 183.62 191.03 19.05 o 6 6 1 1310.05 1373.18 38.66 o 8 6 1 1166.35 1169.22 60.62 o 10 6 1 1041.38 1175.31 104.58 o 12 6 1 440.19 460.07 54.99 o 14 6 1 2.75 -34.86 49.59 o -15 7 1 92.92 158.59 55.72 o -13 7 1 39.14 17.35 40.94 o -11 7 1 10.65 11.36 24.05 o -9 7 1 655.87 745.22 49.78 o -7 7 1 29.99 22.74 23.10 o -5 7 1 1807.60 1791.28 65.76 o -3 7 1 1942.30 1625.63 47.03 o -1 7 1 831.20 784.76 24.30 o 1 7 1 69.88 67.40 13.28 o 3 7 1 4398.89 4046.26 71.94 o 5 7 1 224.61 252.69 24.44 o 7 7 1 78.39 95.82 30.06 o 9 7 1 2319.07 2288.86 67.34 o 11 7 1 505.52 518.96 44.34 o 13 7 1 154.72 77.21 36.02 o 15 7 1 495.28 505.43 88.06 o -14 8 1 1032.89 879.51 68.96 o -12 8 1 937.26 958.76 92.55 o -10 8 1 65.82 57.12 27.44 o -8 8 1 1299.04 1154.77 55.35 o -6 8 1 6488.71 6012.79 127.06 o -4 8 1 835.25 945.37 64.81 o -2 8 1 3798.83 3501.88 58.45 o 0 8 1 9.06 26.91 15.81 o 2 8 1 10.23 -5.10 13.91 o 4 8 1 18.49 41.57 18.40 o 6 8 1 146.54 171.18 32.46 o 8 8 1 3.66 -21.78 21.78 o 10 8 1 70.63 88.69 23.81 o 12 8 1 88.35 106.04 38.67 o 14 8 1 177.23 239.34 64.56 o -13 9 1 1410.97 1432.55 71.06 o -11 9 1 1051.28 1099.33 86.59 o -9 9 1 3654.62 3651.63 96.29 o -7 9 1 5852.52 5549.77 130.38 o -5 9 1 8015.17 7822.06 162.21 o -3 9 1 2144.85 1976.49 41.35 o -1 9 1 12313.80 12087.51 201.32 o 1 9 1 6868.91 6394.47 117.71 o 3 9 1 1047.33 1002.51 31.05 o 5 9 1 7683.08 7534.00 154.37 o 7 9 1 2257.53 2279.70 69.50 o 9 9 1 4133.16 3998.97 98.79 o 11 9 1 2791.66 2787.76 85.18 o 13 9 1 125.48 232.17 37.26 o -12 10 1 42.01 38.03 32.60 o -10 10 1 493.99 482.59 76.17 o -8 10 1 851.94 876.81 43.30 o -6 10 1 299.12 283.47 48.48 o -4 10 1 1375.21 1329.77 40.66 o -2 10 1 163.85 218.93 22.45 o 0 10 1 94.26 107.73 18.01 o 2 10 1 58.79 30.90 19.40 o 4 10 1 291.10 278.94 25.87 o 6 10 1 22.41 19.15 25.41 o 8 10 1 5.12 5.84 22.93 o 10 10 1 38.92 25.34 30.53 o 12 10 1 36.70 -16.21 24.75 o -11 11 1 440.46 403.51 55.32 o -9 11 1 136.57 97.39 32.74 o -7 11 1 126.26 121.27 42.92 o -5 11 1 299.98 294.15 24.68 o -3 11 1 1700.11 1756.90 46.04 o -1 11 1 2482.54 2630.05 56.06 o 1 11 1 2115.32 2294.03 54.18 o 3 11 1 3947.69 3700.66 77.68 o 5 11 1 2260.23 2263.81 72.16 o 7 11 1 2010.07 1993.91 50.98 o 9 11 1 866.92 887.79 45.72 o 11 11 1 944.42 1070.27 62.95 o -10 12 1 1549.54 1472.68 94.30 o -8 12 1 2617.73 2622.58 68.84 o -6 12 1 1797.50 1768.26 59.65 o -4 12 1 857.32 794.45 34.15 o -2 12 1 2616.00 2325.58 50.43 o 0 12 1 2731.79 2441.38 49.11 o 2 12 1 50.76 74.99 21.41 o 4 12 1 1009.63 924.98 74.67 o 6 12 1 1051.44 934.61 36.70 o 8 12 1 406.52 351.86 29.10 o 10 12 1 1128.90 1126.25 46.58 o -9 13 1 130.67 98.77 35.52 o -7 13 1 136.89 95.05 21.72 o -5 13 1 875.03 944.43 45.87 o -3 13 1 22.91 16.71 20.52 o -1 13 1 854.45 870.65 56.52 o 1 13 1 1847.46 1683.57 53.84 o 3 13 1 2375.81 2203.62 51.38 o 5 13 1 1933.01 1818.41 77.61 o 7 13 1 216.12 234.97 27.93 o 9 13 1 73.16 102.57 33.28 o -8 14 1 41.80 81.28 60.41 o -6 14 1 277.49 380.37 33.27 o -4 14 1 313.43 468.68 98.66 o -2 14 1 33.30 34.78 16.36 o 0 14 1 467.46 464.56 28.51 o 2 14 1 37.99 49.83 21.33 o 4 14 1 426.19 387.83 37.16 o 6 14 1 14.56 6.18 45.85 o -5 15 1 410.32 340.48 39.68 o -3 15 1 2151.15 1985.16 42.98 o -1 15 1 1228.40 1061.50 37.61 o 1 15 1 2008.61 1972.85 76.31 o 3 15 1 1694.78 1570.70 74.61 o -16 0 2 2.77 104.33 68.76 o -14 0 2 104.08 111.75 128.41 o -12 0 2 785.50 771.13 160.56 o -10 0 2 791.26 886.50 102.65 o -8 0 2 1552.30 1494.25 103.37 o -6 0 2 11518.42 11477.50 332.09 o -4 0 2 3109.92 2834.63 159.00 o -2 0 2 18618.91 19129.65 643.11 o 2 0 2 46449.32 49537.56 1770.96 o 4 0 2 90051.48 97463.07 5078.64 o 6 0 2 87158.61 88195.52 4464.63 o 8 0 2 5122.43 5199.50 174.48 o 10 0 2 2945.78 3263.28 231.54 o 12 0 2 2870.24 3134.43 160.50 o 14 0 2 16.75 -66.76 93.27 o 16 0 2 8.83 35.15 61.55 o -17 1 2 283.16 321.54 65.40 o -15 1 2 613.47 796.47 117.36 o -13 1 2 1144.35 1143.99 74.16 o -11 1 2 15.04 -23.79 35.86 o -9 1 2 29.83 26.10 29.05 o -7 1 2 15606.37 14986.16 333.73 o -5 1 2 286.71 393.43 50.07 o -3 1 2 24968.62 26148.41 926.21 o 1 1 2 14147.76 14237.17 252.41 o 3 1 2 292139.59 299276.00 20202.54 o 5 1 2 4676.72 5081.91 104.80 o 7 1 2 670.13 751.23 38.56 o 9 1 2 616.99 706.51 53.89 o 11 1 2 235.79 277.51 40.46 o 13 1 2 2.61 25.44 53.44 o 15 1 2 431.15 452.93 60.80 o -16 2 2 30.75 30.85 57.29 o -14 2 2 245.08 195.34 52.51 o -12 2 2 265.03 266.75 51.55 o -10 2 2 109.99 127.67 36.61 o -8 2 2 100.56 123.53 44.20 o -6 2 2 247.52 186.51 29.29 o -4 2 2 8.21 31.77 26.02 o -2 2 2 16165.20 16968.19 371.16 o 0 2 2 36.13 54.80 24.58 o 2 2 2 13565.26 14157.93 272.90 o 4 2 2 6336.34 6660.95 186.20 o 6 2 2 5851.66 5919.11 117.66 o 8 2 2 156.23 123.11 30.51 o 10 2 2 75.61 87.66 31.84 o 12 2 2 387.32 331.66 45.30 o 14 2 2 143.14 137.27 56.75 o 16 2 2 31.49 36.34 44.41 o -17 3 2 1128.71 1212.92 145.26 o -15 3 2 2953.33 2799.90 203.78 o -13 3 2 6208.95 6318.34 233.64 o -11 3 2 4280.25 4202.93 141.25 o -9 3 2 6665.58 6399.32 168.99 o -7 3 2 10087.91 9735.12 234.88 o -5 3 2 3980.54 3735.71 94.63 o -3 3 2 24571.15 25377.90 514.23 o -1 3 2 8076.26 7370.17 96.57 o 1 3 2 26227.53 27318.65 455.80 o 3 3 2 785.90 758.16 31.56 o 5 3 2 8369.91 8152.59 186.11 o 7 3 2 603.48 741.23 48.69 o 9 3 2 51.89 76.31 30.56 o 11 3 2 0.95 16.65 36.16 o 13 3 2 414.49 592.26 129.29 o 15 3 2 78.94 155.42 59.57 o -16 4 2 15.39 156.31 66.08 o -14 4 2 45.57 106.90 52.60 o -12 4 2 1836.85 1743.87 106.05 o -10 4 2 4806.53 4688.75 213.93 o -8 4 2 2222.78 2177.24 82.44 o -6 4 2 11935.87 11753.62 212.08 o -4 4 2 769.82 665.39 29.89 o -2 4 2 4504.73 3995.60 84.25 o 0 4 2 31475.65 31641.57 571.51 o 2 4 2 11648.49 10758.98 201.60 o 4 4 2 22312.90 23047.88 469.22 o 6 4 2 4761.35 4782.34 94.22 o 8 4 2 6919.18 6814.80 160.25 o 10 4 2 4907.07 5054.58 154.05 o 12 4 2 2464.54 2595.31 126.57 o 14 4 2 833.35 885.86 67.88 o 16 4 2 54.56 173.39 53.91 o -15 5 2 104.71 85.36 89.70 o -13 5 2 62.16 30.43 36.22 o -11 5 2 151.49 184.88 41.26 o -9 5 2 0.66 4.45 29.01 o -7 5 2 3271.48 3290.51 88.88 o -5 5 2 634.85 629.68 29.32 o -3 5 2 2478.38 2848.25 48.00 o -1 5 2 9028.75 10081.14 147.30 o 1 5 2 2856.64 2868.59 82.73 o 3 5 2 490.83 548.04 21.03 o 5 5 2 9073.28 9288.01 162.68 o 7 5 2 253.13 213.63 33.76 o 9 5 2 11.68 35.27 26.03 o 11 5 2 903.57 1003.62 71.06 o 13 5 2 25.60 54.17 35.73 o 15 5 2 351.71 385.48 58.66 o -16 6 2 60.28 162.59 51.12 o -14 6 2 2.54 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