#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015572.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_2015572_Fobs loop_ _publ_author_name 'Moreno, Yanko' 'Hermosilla, Patricio' 'Garland, Mar\'ia Teresa' 'Pe\~na, Octavio' 'Baggio, Ricardo' _publ_section_title ; An unusual eight-coordinated copper complex: bis(4,7-diphenyl-1,10-phenanthroline)dinitratocopper(II) ; _journal_coeditor_code MY3006 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m404 _journal_page_last m406 _journal_volume 62 _journal_year 2006 _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 124.350 _cell_angle_gamma 90.000 _cell_length_a 20.3372 _cell_length_b 17.7445 _cell_length_c 12.7349 _exptl_crystal_F_000 1756.00 _reflns_d_resolution_high 0.7536 _[local]_cod_data_source_file my3006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AIYM236511ab3 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.67 _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 2580.03 3129.96 60.73 o 4 0 0 31700.21 35156.83 458.05 o 6 0 0 30171.05 30054.17 424.16 o 8 0 0 17164.34 15667.40 287.66 o 10 0 0 6080.89 5515.01 157.85 o 12 0 0 2748.30 2770.22 219.30 o 14 0 0 1337.14 984.23 144.96 o 16 0 0 9612.18 8709.79 333.51 o 18 0 0 609.99 811.81 233.68 o 20 0 0 3410.36 3708.74 430.30 o 1 1 0 25877.99 30702.99 468.27 o 3 1 0 8279.41 8994.93 219.18 o 5 1 0 933.00 923.05 41.13 o 7 1 0 2177.50 1794.99 59.41 o 9 1 0 7110.17 6828.26 121.92 o 11 1 0 6923.29 6652.84 138.02 o 13 1 0 953.24 846.44 89.19 o 15 1 0 1097.68 1228.51 181.88 o 17 1 0 901.85 854.39 128.94 o 19 1 0 1423.43 1623.34 167.19 o 21 1 0 63.53 243.19 140.67 o 0 2 0 742.58 1001.65 46.91 o 2 2 0 10948.51 12044.23 124.19 o 4 2 0 937.15 936.75 40.51 o 6 2 0 349.56 367.98 34.65 o 8 2 0 1824.64 1745.04 66.37 o 10 2 0 458.72 417.07 44.77 o 12 2 0 2194.84 2356.96 92.80 o 14 2 0 7.02 62.78 61.44 o 16 2 0 23.77 99.02 65.02 o 18 2 0 387.66 418.84 97.84 o 20 2 0 1.96 120.31 130.14 o 1 3 0 2036.82 2018.77 45.62 o 3 3 0 203.92 221.32 28.75 o 5 3 0 7202.05 7620.57 112.34 o 7 3 0 41.31 35.79 27.44 o 9 3 0 1702.84 1913.22 84.15 o 11 3 0 186.62 153.95 41.79 o 13 3 0 2613.45 2478.85 219.47 o 15 3 0 571.33 639.04 91.73 o 17 3 0 48.72 78.88 83.94 o 19 3 0 214.48 218.95 112.81 o 21 3 0 62.76 135.49 200.23 o 0 4 0 133531.23 152354.28 1786.16 o 2 4 0 3587.33 4093.11 66.68 o 4 4 0 24275.94 25680.09 260.01 o 6 4 0 982.83 910.51 48.73 o 8 4 0 3268.69 3306.72 134.54 o 10 4 0 6588.65 6487.41 168.09 o 12 4 0 6967.64 6828.19 160.11 o 14 4 0 190.99 179.52 68.55 o 16 4 0 472.20 600.47 90.37 o 18 4 0 1082.02 1326.35 172.13 o 20 4 0 888.03 943.17 147.81 o 1 5 0 37356.45 40699.84 371.07 o 3 5 0 2656.30 2649.04 69.06 o 5 5 0 475.02 382.21 35.34 o 7 5 0 7835.29 7821.63 128.74 o 9 5 0 2891.23 2717.31 89.69 o 11 5 0 2726.66 3062.36 157.00 o 13 5 0 7411.84 6819.91 195.48 o 15 5 0 2697.18 2788.48 155.24 o 17 5 0 1756.93 1882.93 177.12 o 19 5 0 878.10 1070.80 187.14 o 21 5 0 314.71 529.03 202.69 o 0 6 0 9490.94 9780.10 171.02 o 2 6 0 10946.33 10641.42 121.69 o 4 6 0 2670.35 2440.13 75.54 o 6 6 0 8126.82 7993.53 128.20 o 8 6 0 6663.71 6150.68 166.77 o 10 6 0 459.19 464.85 67.04 o 12 6 0 6896.63 6791.91 238.89 o 14 6 0 209.33 276.82 72.62 o 16 6 0 354.09 424.68 102.31 o 18 6 0 616.13 372.73 226.84 o 20 6 0 517.44 553.52 154.04 o 1 7 0 6440.90 6011.82 92.01 o 3 7 0 209.05 222.00 28.21 o 5 7 0 223.99 203.69 36.94 o 7 7 0 208.79 171.63 38.09 o 9 7 0 2443.04 2672.48 137.96 o 11 7 0 1047.13 1221.73 147.75 o 13 7 0 1077.31 1107.56 92.85 o 15 7 0 198.96 342.17 202.46 o 17 7 0 261.81 224.97 169.40 o 19 7 0 155.32 91.45 180.78 o 21 7 0 307.16 568.40 230.37 o 0 8 0 13910.15 13895.52 236.69 o 2 8 0 161.65 194.94 24.80 o 4 8 0 932.62 1166.46 64.90 o 6 8 0 24.97 17.25 41.13 o 8 8 0 5112.02 5325.61 152.41 o 10 8 0 1298.25 1441.05 80.67 o 12 8 0 659.07 724.44 113.01 o 14 8 0 1326.05 1233.59 181.08 o 16 8 0 23.88 14.32 107.27 o 18 8 0 72.83 96.52 111.56 o 20 8 0 3.24 179.16 171.32 o 1 9 0 113.02 207.68 48.30 o 3 9 0 2208.50 2354.83 66.30 o 5 9 0 1052.86 1027.93 82.42 o 7 9 0 619.79 719.66 67.05 o 9 9 0 869.98 896.91 78.14 o 11 9 0 194.60 158.84 59.48 o 13 9 0 5795.61 5728.25 236.43 o 15 9 0 243.17 357.28 128.52 o 17 9 0 93.21 233.18 125.20 o 19 9 0 161.05 500.69 260.21 o 0 10 0 11854.40 11753.49 323.18 o 2 10 0 830.42 789.45 51.32 o 4 10 0 70.29 146.99 40.44 o 6 10 0 77.87 78.88 44.16 o 8 10 0 3955.27 4107.63 133.67 o 10 10 0 428.44 408.62 68.04 o 12 10 0 8753.11 8312.95 225.29 o 14 10 0 599.06 869.89 155.61 o 16 10 0 108.51 332.28 127.68 o 18 10 0 145.12 170.21 123.48 o 1 11 0 254.41 284.58 43.18 o 3 11 0 806.63 886.59 68.79 o 5 11 0 2333.58 2323.23 104.66 o 7 11 0 1777.39 1782.29 108.85 o 9 11 0 4187.84 4123.95 147.76 o 11 11 0 4022.19 3850.72 162.70 o 13 11 0 45.22 -63.89 78.93 o 15 11 0 106.76 -13.95 112.90 o 17 11 0 384.42 497.26 160.86 o 0 12 0 4031.75 4240.01 217.30 o 2 12 0 97.63 65.43 49.72 o 4 12 0 1608.70 1659.76 92.63 o 6 12 0 765.87 633.06 69.57 o 8 12 0 2006.20 2071.89 113.73 o 10 12 0 907.20 848.56 84.74 o 12 12 0 907.49 960.13 126.72 o 14 12 0 23.21 1.64 115.49 o 16 12 0 416.18 490.06 199.00 o 18 12 0 359.84 450.73 173.43 o 1 13 0 369.15 352.59 70.46 o 3 13 0 438.86 505.36 76.73 o 5 13 0 176.16 212.12 67.45 o 7 13 0 12.64 -21.35 48.40 o 9 13 0 863.58 876.83 83.59 o 11 13 0 18.11 32.69 63.39 o 13 13 0 395.69 300.94 101.51 o 15 13 0 12.41 -48.56 114.06 o 17 13 0 6.18 3.02 120.24 o 0 14 0 1492.89 1403.56 163.95 o 2 14 0 61.41 104.88 60.98 o 4 14 0 2.30 -50.64 50.64 o 6 14 0 50.27 59.25 63.09 o 8 14 0 278.34 285.42 71.67 o 10 14 0 228.83 192.79 73.51 o 12 14 0 353.42 485.40 108.59 o 14 14 0 181.73 363.04 143.75 o 16 14 0 81.33 -48.28 145.33 o 1 15 0 1650.86 1378.94 118.63 o 3 15 0 13.78 -3.00 61.19 o 5 15 0 886.27 747.22 95.37 o 7 15 0 301.15 308.38 75.74 o 9 15 0 221.25 227.71 101.41 o 11 15 0 28.23 105.24 119.16 o 13 15 0 8.59 40.74 81.08 o 15 15 0 14.36 174.55 168.32 o 0 16 0 454.20 590.97 162.48 o 2 16 0 411.44 426.07 82.83 o 4 16 0 1441.48 1468.25 125.80 o 6 16 0 1216.07 1216.05 122.97 o 8 16 0 898.45 938.95 130.16 o 10 16 0 1386.84 1435.34 159.24 o 12 16 0 153.81 -13.41 119.48 o 14 16 0 148.23 330.64 197.92 o 1 17 0 43.32 -9.73 91.32 o 3 17 0 710.88 654.89 102.19 o 5 17 0 624.30 634.76 98.04 o 7 17 0 52.51 139.37 78.64 o 9 17 0 512.86 609.26 110.75 o 11 17 0 431.74 411.16 145.31 o 13 17 0 41.58 169.83 139.36 o 0 18 0 417.37 367.76 131.25 o 2 18 0 141.74 130.05 74.38 o 4 18 0 469.11 524.92 94.76 o 6 18 0 49.66 69.72 70.98 o 8 18 0 140.11 236.38 97.34 o 10 18 0 0.47 169.75 116.13 o 12 18 0 1.08 109.75 119.98 o 1 19 0 35.77 140.12 74.87 o 3 19 0 605.40 638.08 108.88 o 5 19 0 369.56 273.18 115.85 o 7 19 0 59.15 165.76 88.59 o 9 19 0 53.20 135.21 90.43 o 11 19 0 6.62 131.49 177.16 o 0 20 0 161.07 330.05 125.53 o 2 20 0 2.65 50.64 75.08 o 4 20 0 219.93 201.51 85.23 o 6 20 0 55.79 55.49 108.66 o 8 20 0 0.66 244.66 155.83 o 10 20 0 210.07 474.50 132.31 o 1 21 0 160.03 283.82 87.30 o 3 21 0 38.58 16.79 73.41 o 5 21 0 301.64 286.57 106.99 o 7 21 0 179.23 435.23 121.47 o 9 21 0 2.43 85.04 160.40 o 0 22 0 50.84 51.00 113.30 o 2 22 0 56.15 137.07 89.18 o 4 22 0 131.75 258.56 136.36 o 1 23 0 8.65 177.40 142.00 o -21 1 1 1625.17 1578.80 278.89 o -19 1 1 959.23 889.37 163.71 o -17 1 1 77.87 75.78 60.04 o -15 1 1 1177.26 1047.65 102.89 o -13 1 1 1037.51 1092.57 101.86 o -11 1 1 2120.56 2080.32 80.59 o -9 1 1 614.66 808.11 50.94 o -7 1 1 862.55 853.08 45.12 o -5 1 1 24920.88 26211.65 256.02 o -3 1 1 16430.19 18970.06 197.87 o -1 1 1 20852.82 25315.71 274.12 o 1 1 1 230.07 323.28 22.11 o 3 1 1 53.04 69.59 21.53 o 5 1 1 677.60 690.79 45.50 o 7 1 1 404.71 508.64 40.64 o 9 1 1 2193.11 2298.07 150.74 o 11 1 1 1627.13 1698.56 113.67 o 13 1 1 1216.66 1212.02 109.84 o 15 1 1 397.03 383.76 80.73 o 17 1 1 1262.40 1392.67 131.22 o 19 1 1 87.58 451.70 111.66 o -22 2 1 160.53 282.68 150.84 o -20 2 1 566.13 631.76 162.35 o -18 2 1 1995.16 1952.78 167.69 o -16 2 1 410.17 379.16 75.85 o -14 2 1 379.77 417.95 90.12 o -12 2 1 80.01 -18.09 34.50 o -10 2 1 2026.45 2616.09 95.65 o -8 2 1 1371.79 1336.34 83.91 o -6 2 1 1286.13 1432.49 92.50 o -4 2 1 10563.99 12306.55 136.18 o -2 2 1 31429.36 34590.12 379.13 o 0 2 1 18811.32 20519.05 206.34 o 2 2 1 647.81 557.43 53.19 o 4 2 1 2560.96 2517.80 57.44 o 6 2 1 1188.43 1206.21 51.22 o 8 2 1 4558.28 4472.96 95.65 o 10 2 1 2908.06 2852.21 91.06 o 12 2 1 11576.78 9874.70 235.10 o 14 2 1 46.77 113.96 65.26 o 16 2 1 578.53 637.84 96.90 o 18 2 1 571.55 730.05 102.92 o 20 2 1 68.65 345.26 108.57 o -21 3 1 716.69 945.28 184.89 o -19 3 1 408.21 439.13 111.37 o -17 3 1 2122.75 2074.65 167.69 o -15 3 1 2200.82 2192.29 133.48 o -13 3 1 902.16 959.34 70.35 o -11 3 1 3034.26 2816.62 96.27 o -9 3 1 14364.87 13963.93 187.90 o -7 3 1 5086.41 4700.48 132.01 o -5 3 1 8451.02 9305.59 120.18 o -3 3 1 111.53 187.53 26.66 o -1 3 1 57859.42 64580.01 681.17 o 1 3 1 56957.96 64375.07 554.99 o 3 3 1 8494.52 8983.03 116.57 o 5 3 1 23.71 33.78 24.62 o 7 3 1 1189.08 1208.84 57.74 o 9 3 1 3461.02 3136.30 93.36 o 11 3 1 10827.90 10034.79 259.22 o 13 3 1 985.50 1058.30 107.96 o 15 3 1 832.98 658.72 97.45 o 17 3 1 154.53 176.08 75.51 o 19 3 1 915.21 1051.75 157.25 o -20 4 1 1048.78 1543.80 212.06 o -18 4 1 158.87 173.20 96.30 o -16 4 1 2421.20 2680.81 178.82 o -14 4 1 242.22 282.20 69.23 o -12 4 1 3385.40 3363.70 118.02 o -10 4 1 4255.13 3949.75 117.17 o -8 4 1 9085.52 9011.15 138.56 o -6 4 1 17.95 63.80 29.43 o -4 4 1 11511.90 11979.69 138.84 o -2 4 1 24351.44 27568.71 293.95 o 0 4 1 136657.56 149372.95 1241.76 o 2 4 1 445.66 404.11 42.52 o 4 4 1 2196.80 2086.99 58.90 o 6 4 1 4470.32 4363.64 156.05 o 8 4 1 9588.96 9165.18 148.89 o 10 4 1 8465.39 7816.96 165.43 o 12 4 1 3815.32 3679.00 183.16 o 14 4 1 56.26 64.63 75.85 o 16 4 1 1941.51 1779.85 140.08 o 18 4 1 1017.12 1299.58 156.02 o 20 4 1 766.25 862.70 172.74 o -21 5 1 5.44 -129.49 129.49 o -19 5 1 560.50 587.90 168.49 o -17 5 1 332.83 297.13 99.06 o -15 5 1 335.82 361.65 92.46 o -13 5 1 102.93 96.72 54.91 o -11 5 1 472.38 500.85 52.66 o -9 5 1 2383.09 2706.11 82.68 o -7 5 1 6695.34 7293.92 118.60 o -5 5 1 3.89 18.75 22.86 o -3 5 1 41244.28 45915.40 470.13 o -1 5 1 2844.34 3035.86 69.29 o 1 5 1 57310.84 63153.54 558.62 o 3 5 1 2987.90 2863.92 83.57 o 5 5 1 404.57 487.69 41.42 o 7 5 1 90.41 26.12 31.68 o 9 5 1 246.34 269.01 44.91 o 11 5 1 4340.42 4697.62 168.50 o 13 5 1 9794.10 8934.65 232.63 o 15 5 1 264.66 264.04 77.75 o 17 5 1 219.68 286.40 106.13 o 19 5 1 66.56 152.47 103.59 o -20 6 1 346.29 319.95 129.29 o -18 6 1 342.87 413.90 132.83 o -16 6 1 1.17 -65.88 65.88 o -14 6 1 520.37 650.01 85.52 o -12 6 1 120.87 190.12 49.37 o -10 6 1 814.15 1021.53 64.83 o -8 6 1 1626.18 1615.67 67.69 o -6 6 1 2183.77 2123.84 140.20 o -4 6 1 8398.81 8524.61 139.55 o -2 6 1 26560.08 27396.69 308.78 o 0 6 1 1550.40 1525.99 54.34 o 2 6 1 189.01 201.80 48.86 o 4 6 1 806.32 971.42 50.77 o 6 6 1 5.01 42.66 42.15 o 8 6 1 31.01 50.49 35.62 o 10 6 1 108.26 115.71 49.23 o 12 6 1 6187.93 5964.70 190.67 o 14 6 1 453.43 447.39 170.29 o 16 6 1 2.28 -73.59 103.00 o 18 6 1 4.50 22.68 107.84 o 20 6 1 61.51 495.50 204.69 o -21 7 1 637.33 555.17 209.61 o -19 7 1 377.03 319.96 131.22 o -17 7 1 734.21 996.08 201.54 o -15 7 1 725.52 669.27 139.76 o -13 7 1 3288.38 3394.85 182.97 o -11 7 1 9.88 -15.91 39.50 o -9 7 1 340.48 403.99 45.94 o -7 7 1 3611.37 3494.73 83.90 o -5 7 1 11875.28 11357.99 191.15 o -3 7 1 3644.68 3347.07 93.68 o -1 7 1 47684.28 50861.95 468.74 o 1 7 1 7940.53 7528.97 112.16 o 3 7 1 3323.44 3009.69 73.63 o 5 7 1 978.32 875.01 80.04 o 7 7 1 364.36 354.37 46.04 o 9 7 1 129.63 117.48 43.39 o 11 7 1 3969.07 4005.63 225.81 o 13 7 1 101.75 91.43 68.73 o 15 7 1 918.46 1054.52 173.31 o 17 7 1 165.98 166.29 116.55 o 19 7 1 323.72 366.28 153.70 o -20 8 1 570.76 579.73 151.43 o -18 8 1 523.91 552.78 147.95 o -16 8 1 390.03 401.57 128.88 o -14 8 1 386.94 601.32 102.63 o -12 8 1 3532.39 3728.98 135.68 o -10 8 1 2822.95 2852.47 122.62 o -8 8 1 9647.94 9597.46 154.99 o -6 8 1 2035.77 1814.32 119.73 o -4 8 1 18197.70 18489.44 250.62 o -2 8 1 3942.25 3529.44 90.52 o 0 8 1 46069.20 47657.13 451.14 o 2 8 1 912.33 726.69 43.50 o 4 8 1 5961.02 5887.52 110.45 o 6 8 1 4558.80 4440.40 164.99 o 8 8 1 3289.26 3131.77 144.33 o 10 8 1 1563.15 1707.72 100.96 o 12 8 1 2113.29 2018.16 161.88 o 14 8 1 391.95 504.67 102.20 o 16 8 1 205.80 163.11 122.71 o 18 8 1 500.03 602.48 154.35 o -21 9 1 8.62 323.72 169.32 o -19 9 1 416.01 335.40 195.08 o -17 9 1 1118.30 1496.86 207.47 o -15 9 1 66.84 -79.87 91.66 o -13 9 1 2736.33 2775.08 153.56 o -11 9 1 180.53 153.99 55.19 o -9 9 1 8772.16 8223.36 311.92 o -7 9 1 1979.06 2079.74 94.84 o -5 9 1 976.15 1325.25 74.97 o -3 9 1 9.71 37.39 34.05 o -1 9 1 2222.00 2371.97 105.95 o 1 9 1 4121.46 3720.27 113.89 o 3 9 1 8690.14 9259.01 208.79 o 5 9 1 20.78 13.84 32.47 o 7 9 1 2846.11 2872.10 99.20 o 9 9 1 948.67 1130.93 87.56 o 11 9 1 1485.20 1447.79 118.24 o 13 9 1 628.46 566.35 126.73 o 15 9 1 136.73 50.84 172.63 o 17 9 1 97.30 262.01 136.41 o -20 10 1 0.63 216.69 175.63 o -18 10 1 148.69 49.72 124.05 o -16 10 1 89.54 -151.17 151.17 o -14 10 1 486.07 592.30 110.98 o -12 10 1 4621.59 4574.66 184.73 o -10 10 1 2536.83 2274.95 114.29 o -8 10 1 408.14 372.86 59.12 o -6 10 1 1615.83 1740.17 90.21 o -4 10 1 940.38 1060.18 72.46 o -2 10 1 2.04 -3.71 30.50 o 0 10 1 303.02 267.28 33.74 o 2 10 1 445.23 436.83 39.16 o 4 10 1 2276.74 2161.81 105.37 o 6 10 1 636.25 693.09 67.71 o 8 10 1 1425.16 1439.80 167.72 o 10 10 1 407.92 428.90 81.73 o 12 10 1 34.17 122.39 71.73 o 14 10 1 511.29 241.89 132.21 o 16 10 1 13.51 -33.92 174.16 o 18 10 1 299.60 650.88 161.33 o -19 11 1 81.92 42.93 394.00 o -17 11 1 744.92 863.43 180.29 o -15 11 1 129.29 197.90 97.31 o -13 11 1 889.99 1048.71 111.13 o -11 11 1 45.18 -19.59 59.09 o -9 11 1 5.97 -23.94 46.08 o -7 11 1 851.15 811.26 73.85 o -5 11 1 694.48 729.70 68.61 o -3 11 1 11.76 3.30 35.28 o -1 11 1 910.37 830.76 60.72 o 1 11 1 568.99 668.57 57.55 o 3 11 1 203.56 207.96 49.63 o 5 11 1 1998.58 2146.39 105.06 o 7 11 1 3.59 15.04 49.93 o 9 11 1 67.24 6.66 52.61 o 11 11 1 1753.60 1691.32 128.62 o 13 11 1 230.06 82.15 121.21 o 15 11 1 0.18 31.59 115.24 o 17 11 1 26.22 39.26 113.05 o -18 12 1 181.17 169.32 129.80 o -16 12 1 139.04 433.22 147.73 o -14 12 1 3585.35 3702.38 282.64 o -12 12 1 933.69 1149.92 113.67 o -10 12 1 1514.20 1396.48 115.66 o -8 12 1 1369.84 1471.20 97.40 o -6 12 1 1815.33 1595.86 96.88 o -4 12 1 2620.40 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