#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012752.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_2012752_Fobs loop_ _publ_author_name 'Zavalij, Peter Y.' 'Burton, Benjamin L.' 'Jones, Wayne E.' _publ_section_title ; New structures in the bipyridine--copper(II) nitrate--methanol system: [(bpy)~2~Cu(NO~3~)]NO~3~·CH~3~OH and [(bpy)~2~Cu(NO~3~)]NO~3~ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m330 _journal_page_last m333 _journal_volume 58 _journal_year 2002 _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 119.129 _cell_angle_gamma 90.000 _cell_length_a 12.3474 _cell_length_b 26.5400 _cell_length_c 7.1648 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.8662 _[local]_cod_data_source_file fr1363IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title '[dpy2Cu(NO3)](NO3) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.09 _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 21735.27 24967.79 178.69 o 6 0 0 44.98 26.85 43.26 o 8 0 0 5670.02 5906.21 325.31 o 10 0 0 982.09 1400.13 180.37 o 12 0 0 10.00 257.64 134.29 o 1 1 0 28907.68 32938.56 625.05 o 5 1 0 10.91 91.84 42.87 o 7 1 0 1400.24 1180.75 63.71 o 9 1 0 1171.53 1050.85 110.94 o 11 1 0 65.04 194.67 172.38 o 0 2 0 1109.33 1016.54 98.02 o 2 2 0 958.87 884.40 37.69 o 4 2 0 1105.13 1057.72 44.25 o 6 2 0 52.61 14.08 71.06 o 8 2 0 97.79 -48.86 97.97 o 10 2 0 94.33 207.36 84.88 o 12 2 0 11.10 111.86 110.26 o 3 3 0 9416.33 8537.49 127.83 o 5 3 0 9875.39 9669.86 169.56 o 7 3 0 791.63 736.10 60.31 o 9 3 0 1207.87 1171.01 91.87 o 11 3 0 609.01 633.28 98.31 o 4 4 0 10430.47 12050.37 230.62 o 6 4 0 8499.41 8905.07 179.07 o 8 4 0 2303.11 2142.64 92.35 o 10 4 0 776.27 975.86 90.42 o 12 4 0 276.56 284.12 124.12 o 3 5 0 198.15 404.71 38.27 o 5 5 0 2993.60 2666.43 86.37 o 7 5 0 166.91 200.92 56.43 o 9 5 0 918.00 672.49 136.80 o 11 5 0 106.90 38.78 78.69 o 0 6 0 114.66 143.46 36.46 o 2 6 0 224.87 256.92 38.55 o 4 6 0 8.55 -20.68 31.57 o 6 6 0 349.44 376.51 54.10 o 8 6 0 0.78 -25.39 61.19 o 10 6 0 199.89 237.57 82.34 o 12 6 0 15.92 196.24 91.19 o 3 7 0 4492.42 4329.40 96.72 o 5 7 0 4610.36 4464.76 121.58 o 7 7 0 752.11 785.52 70.90 o 9 7 0 310.46 366.65 108.84 o 11 7 0 193.42 185.01 88.79 o 4 8 0 12361.46 13070.24 266.05 o 6 8 0 3179.89 2835.43 108.40 o 8 8 0 433.00 571.27 78.56 o 10 8 0 5.90 -60.73 69.41 o 12 8 0 245.38 214.44 93.43 o 1 9 0 287.42 404.88 32.50 o 3 9 0 10370.16 11728.78 186.30 o 5 9 0 781.95 719.64 52.18 o 7 9 0 1139.96 1017.23 72.85 o 9 9 0 730.14 757.07 77.44 o 11 9 0 447.20 334.59 97.46 o 0 10 0 384.69 497.70 53.07 o 2 10 0 6.34 16.94 25.57 o 4 10 0 114.24 170.84 42.91 o 6 10 0 3.74 0.15 49.85 o 8 10 0 2.16 57.54 64.47 o 10 10 0 3.21 -47.12 139.61 o 1 11 0 3004.11 2943.81 79.12 o 3 11 0 25360.07 28326.51 242.83 o 5 11 0 1938.96 1802.28 81.60 o 7 11 0 958.69 951.28 78.68 o 9 11 0 285.29 212.37 68.48 o 11 11 0 286.96 329.38 98.97 o 4 12 0 4502.86 4804.24 110.69 o 6 12 0 4552.98 4214.89 132.72 o 8 12 0 141.95 250.93 104.44 o 10 12 0 592.17 737.98 88.90 o 1 13 0 597.03 614.35 42.54 o 3 13 0 543.27 584.65 41.84 o 5 13 0 817.62 758.24 67.39 o 7 13 0 187.83 176.02 65.94 o 9 13 0 1003.53 1057.89 80.89 o 11 13 0 37.77 18.86 74.86 o 0 14 0 715.54 734.70 70.91 o 2 14 0 48.23 62.06 33.63 o 4 14 0 246.27 353.05 52.08 o 6 14 0 3.38 -19.17 58.58 o 8 14 0 328.23 264.75 74.59 o 10 14 0 0.85 67.44 73.51 o 1 15 0 9074.40 9073.03 125.87 o 3 15 0 1425.61 992.23 49.68 o 5 15 0 3006.99 2767.62 105.76 o 7 15 0 1033.10 1067.14 79.42 o 9 15 0 1289.10 1189.44 129.48 o 2 16 0 4849.88 5522.33 242.72 o 4 16 0 1358.07 1513.48 86.23 o 6 16 0 1079.75 1229.36 89.63 o 8 16 0 1823.81 1808.12 117.67 o 10 16 0 327.02 502.49 92.93 o 1 17 0 334.58 358.68 48.26 o 3 17 0 124.77 53.36 43.29 o 5 17 0 329.23 324.84 62.47 o 7 17 0 31.45 90.37 61.77 o 9 17 0 82.65 75.14 78.32 o 0 18 0 751.13 712.28 76.71 o 2 18 0 421.16 333.27 56.87 o 4 18 0 29.16 -39.91 42.50 o 6 18 0 26.33 -10.17 53.17 o 8 18 0 24.83 36.47 66.27 o 10 18 0 10.10 18.41 87.46 o 1 19 0 7689.44 7659.25 168.80 o 3 19 0 1263.44 1164.03 71.56 o 5 19 0 317.35 170.88 61.20 o 7 19 0 50.08 48.80 56.41 o 9 19 0 225.56 209.53 81.81 o 0 20 0 18851.00 20833.59 285.97 o 2 20 0 838.40 924.89 74.72 o 4 20 0 529.04 593.57 82.79 o 6 20 0 9.08 44.88 53.90 o 8 20 0 627.02 756.08 84.53 o 1 21 0 1285.69 1082.15 85.28 o 3 21 0 148.03 146.94 55.18 o 5 21 0 101.34 107.27 55.43 o 7 21 0 226.88 148.36 63.44 o 9 21 0 162.30 161.60 77.51 o 0 22 0 214.29 347.01 93.16 o 2 22 0 12.62 -15.43 51.59 o 4 22 0 3.66 88.30 60.13 o 6 22 0 30.28 75.08 58.49 o 8 22 0 10.42 66.26 99.47 o 1 23 0 351.52 425.58 66.31 o 3 23 0 1560.11 1390.74 70.53 o 5 23 0 878.42 913.62 111.24 o 7 23 0 221.05 211.71 72.81 o 0 24 0 52.95 55.16 85.81 o 2 24 0 1440.23 1497.23 84.18 o 4 24 0 1844.01 1780.78 101.65 o 6 24 0 1682.09 1581.34 110.49 o 1 25 0 45.98 35.46 57.84 o 3 25 0 824.73 689.08 76.99 o 5 25 0 643.21 632.37 86.25 o 7 25 0 213.38 163.91 71.26 o 0 26 0 1.34 11.98 84.24 o 2 26 0 115.50 149.02 62.19 o 4 26 0 34.29 -38.22 63.85 o 6 26 0 44.55 46.62 72.34 o 1 27 0 1200.83 1410.75 110.20 o 3 27 0 937.55 924.11 81.57 o 5 27 0 828.64 798.13 95.37 o 0 28 0 1349.85 1315.94 262.00 o 2 28 0 1413.47 1280.63 100.17 o 4 28 0 841.57 828.30 90.91 o 1 29 0 138.89 114.28 87.76 o 3 29 0 248.02 341.34 106.97 o 0 30 0 163.45 214.75 129.37 o 2 30 0 266.01 165.57 140.70 o -13 1 1 20.53 247.57 94.99 o -11 1 1 161.37 222.47 78.44 o -9 1 1 1605.57 1459.23 73.35 o -7 1 1 355.67 262.69 42.57 o -5 1 1 42.85 -24.91 24.91 o -3 1 1 1714.25 1643.29 45.67 o -1 1 1 10332.02 11440.79 109.41 o 1 1 1 4188.57 3750.54 87.85 o 3 1 1 880.41 873.12 39.66 o 5 1 1 650.44 639.58 47.48 o 7 1 1 38.55 16.40 70.91 o 9 1 1 504.39 727.16 89.16 o 11 1 1 26.34 181.59 85.24 o -12 2 1 60.15 99.89 84.67 o -10 2 1 2399.06 2596.00 131.44 o -8 2 1 2509.60 2361.95 169.44 o -6 2 1 1079.36 901.89 44.35 o -4 2 1 5079.18 4706.38 70.90 o -2 2 1 19214.98 20600.19 969.78 o 0 2 1 24239.68 26235.20 371.36 o 2 2 1 102.00 110.69 32.19 o 4 2 1 583.61 481.45 42.71 o 6 2 1 1116.04 1192.92 65.79 o 8 2 1 1476.08 1801.10 108.17 o 10 2 1 171.53 371.91 88.85 o -13 3 1 115.32 177.06 97.05 o -11 3 1 943.33 889.83 102.29 o -9 3 1 1351.43 1090.04 114.79 o -7 3 1 2516.96 2371.70 82.07 o -5 3 1 12130.88 12425.94 230.38 o -3 3 1 681.04 607.81 35.63 o -1 3 1 1570.04 1883.27 139.87 o 1 3 1 6097.53 7113.67 259.08 o 3 3 1 674.05 534.74 36.38 o 5 3 1 836.28 756.07 51.94 o 7 3 1 1489.18 1276.19 72.40 o 9 3 1 325.85 316.56 82.42 o 11 3 1 197.72 314.41 94.20 o -12 4 1 13.92 31.67 81.78 o -10 4 1 5.20 -44.28 61.65 o -8 4 1 8.06 -49.01 49.01 o -6 4 1 206.59 322.82 45.95 o -4 4 1 487.53 569.78 30.45 o 0 4 1 576.68 569.89 37.77 o 2 4 1 6322.94 6666.32 158.57 o 4 4 1 27.85 60.18 38.95 o 6 4 1 331.28 535.55 69.49 o 8 4 1 167.43 204.32 63.95 o 10 4 1 66.70 94.57 82.90 o -13 5 1 222.78 45.94 110.28 o -11 5 1 183.88 236.38 89.57 o -9 5 1 2268.69 2216.39 94.54 o -7 5 1 3439.14 3760.84 112.12 o -5 5 1 6281.93 7273.48 218.63 o -3 5 1 499.12 608.82 28.62 o -1 5 1 7316.24 8306.53 93.23 o 1 5 1 975.62 1057.68 71.89 o 3 5 1 586.69 620.38 40.06 o 5 5 1 1466.45 1726.47 76.53 o 7 5 1 599.10 745.64 69.72 o 9 5 1 559.99 785.58 90.41 o 11 5 1 126.69 136.79 88.69 o -12 6 1 718.90 633.74 105.82 o -10 6 1 1670.58 1608.46 86.64 o -8 6 1 6410.27 5959.89 161.64 o -6 6 1 11149.86 11141.19 224.74 o -4 6 1 6264.05 6233.88 172.18 o -2 6 1 12400.83 14026.47 242.89 o 0 6 1 4706.64 4437.44 105.52 o 2 6 1 2393.27 2068.97 53.01 o 4 6 1 4639.64 4279.16 103.76 o 6 6 1 5208.66 4660.06 148.57 o 8 6 1 1102.65 1115.54 78.09 o 10 6 1 580.26 673.21 101.99 o -11 7 1 193.04 78.62 81.16 o -9 7 1 1221.56 1151.97 78.45 o -7 7 1 3600.59 3647.42 116.46 o -5 7 1 4202.17 4425.88 118.05 o -1 7 1 60.93 124.34 27.40 o 1 7 1 37.86 63.87 28.97 o 3 7 1 4711.74 5005.32 87.21 o 5 7 1 640.39 686.58 59.67 o 7 7 1 1889.00 1504.87 83.16 o 9 7 1 14.24 19.99 76.50 o 11 7 1 115.01 73.22 92.44 o -12 8 1 9.10 -20.53 88.71 o -10 8 1 32.25 -40.19 64.52 o -8 8 1 734.57 752.14 70.60 o -6 8 1 17.07 42.98 43.77 o -4 8 1 1964.23 2020.55 59.77 o -2 8 1 3470.49 3558.88 107.23 o 0 8 1 83.21 110.12 33.04 o 2 8 1 0.19 18.60 39.79 o 4 8 1 503.84 583.95 49.21 o 6 8 1 402.26 471.65 63.87 o 8 8 1 156.89 130.81 65.75 o 10 8 1 36.90 19.64 88.13 o -11 9 1 348.39 395.79 74.20 o -9 9 1 45.52 -27.73 65.27 o -7 9 1 4961.89 5211.71 169.44 o -5 9 1 11497.34 12678.95 236.46 o -3 9 1 9395.20 10951.26 282.67 o -1 9 1 254.89 332.31 31.38 o 1 9 1 9231.69 9805.97 179.70 o 3 9 1 3000.50 3103.42 75.28 o 5 9 1 3089.72 2971.56 108.71 o 7 9 1 36.48 -10.69 57.78 o 9 9 1 337.35 582.72 91.47 o -12 10 1 766.33 1040.69 130.60 o -10 10 1 5.99 -46.41 79.32 o -8 10 1 1031.76 1051.95 74.37 o -6 10 1 5411.63 4880.77 140.52 o -4 10 1 27724.09 30212.73 640.55 o -2 10 1 9125.07 9202.39 210.79 o 0 10 1 491.03 402.60 49.45 o 2 10 1 13288.70 12820.20 288.83 o 4 10 1 5175.57 4663.17 99.25 o 6 10 1 924.54 784.70 70.02 o 8 10 1 25.68 -4.94 107.21 o 10 10 1 61.88 113.66 86.71 o -11 11 1 472.29 546.20 87.65 o -9 11 1 74.88 40.81 63.48 o -7 11 1 2180.08 2159.11 95.81 o -5 11 1 2449.19 2765.06 98.16 o -3 11 1 2969.32 3389.23 74.27 o -1 11 1 1417.13 1460.94 86.51 o 1 11 1 4201.66 4456.40 136.98 o 3 11 1 961.40 1114.82 56.17 o 5 11 1 261.67 312.06 59.65 o 7 11 1 132.85 72.57 61.58 o 9 11 1 252.80 257.22 76.40 o -12 12 1 6.40 176.36 74.87 o -10 12 1 120.95 35.81 80.81 o -8 12 1 79.02 55.55 64.22 o -6 12 1 462.83 557.67 66.93 o -4 12 1 61.42 39.50 37.29 o -2 12 1 2308.38 2717.41 73.77 o 0 12 1 2140.85 2300.59 161.30 o 2 12 1 828.14 745.32 39.56 o 4 12 1 179.99 390.64 63.88 o 6 12 1 573.24 609.05 108.76 o 8 12 1 4.13 4.06 61.82 o 10 12 1 72.16 182.38 78.99 o -11 13 1 403.75 542.77 88.13 o -9 13 1 905.35 1145.84 85.41 o -7 13 1 2873.21 2876.16 136.37 o -5 13 1 1104.04 1093.92 63.87 o -3 13 1 2560.38 2674.57 62.66 o -1 13 1 1027.87 950.39 49.70 o 1 13 1 49.68 131.79 35.98 o 3 13 1 2456.25 2432.60 76.91 o 5 13 1 487.76 497.88 65.59 o 7 13 1 2155.53 2107.62 108.97 o 9 13 1 8.33 -13.47 73.75 o -10 14 1 2054.34 2268.57 141.86 o -8 14 1 4734.48 4561.10 152.63 o -6 14 1 2815.26 2625.99 131.53 o -4 14 1 835.52 718.32 47.51 o -2 14 1 3011.06 2726.83 76.81 o 0 14 1 3212.46 2923.85 103.25 o 2 14 1 66.35 9.79 34.52 o 4 14 1 537.80 490.30 62.16 o 6 14 1 2109.89 1850.31 124.86 o 8 14 1 1264.53 1230.64 83.49 o 10 14 1 531.24 579.26 93.90 o -11 15 1 141.94 221.68 85.80 o -9 15 1 1820.51 1775.05 104.58 o -7 15 1 625.90 732.04 75.42 o -5 15 1 1461.09 1476.30 77.15 o -3 15 1 24.98 -36.14 36.14 o -1 15 1 1641.64 1812.18 87.86 o 1 15 1 813.60 763.36 58.59 o 3 15 1 141.39 143.21 47.70 o 5 15 1 1140.08 1107.55 72.50 o 7 15 1 249.80 252.40 80.23 o 9 15 1 507.19 541.11 81.00 o -10 16 1 46.15 70.24 75.08 o -8 16 1 45.59 -70.31 70.31 o -6 16 1 138.20 167.73 57.39 o -4 16 1 17.46 17.69 47.44 o -2 16 1 104.83 151.00 45.19 o 0 16 1 70.55 130.58 40.88 o 2 16 1 520.90 631.74 51.46 o 4 16 1 238.00 239.92 58.85 o 6 16 1 8.40 55.82 57.50 o 8 16 1 172.20 128.70 69.98 o -11 17 1 398.35 598.91 98.66 o -9 17 1 1107.82 1180.23 96.20 o -7 17 1 997.60 1105.65 75.41 o -5 17 1 2570.11 2564.40 102.33 o -3 17 1 2481.89 2538.44 119.80 o -1 17 1 2203.79 2154.04 67.89 o 1 17 1 1318.59 1344.35 80.27 o 3 17 1 652.92 639.37 50.02 o 5 17 1 457.07 498.15 83.74 o 7 17 1 633.23 711.06 124.82 o 9 17 1 539.28 647.46 92.96 o -10 18 1 1490.93 1500.11 96.68 o -8 18 1 822.57 869.89 85.23 o -6 18 1 1856.42 1816.81 90.79 o -4 18 1 2615.17 2370.35 82.30 o -2 18 1 7931.41 8003.09 190.15 o 0 18 1 7971.83 8388.93 239.68 o 2 18 1 1776.55 1637.83 74.62 o 4 18 1 928.76 870.99 73.28 o 6 18 1 529.32 726.04 73.48 o 8 18 1 687.77 820.27 134.53 o -9 19 1 287.26 229.79 75.35 o -7 19 1 207.28 295.53 64.33 o -5 19 1 204.41 194.17 53.35 o -3 19 1 1409.85 1384.92 92.65 o -1 19 1 2333.11 2250.13 85.20 o 1 19 1 3420.43 3121.82 85.05 o 3 19 1 435.53 467.72 55.50 o 5 19 1 25.80 80.57 52.06 o 7 19 1 147.54 185.41 65.50 o -10 20 1 86.13 153.07 75.54 o -8 20 1 181.01 204.70 63.33 o -6 20 1 132.52 211.22 60.24 o -4 20 1 77.27 25.33 53.04 o -2 20 1 723.72 671.56 70.13 o 0 20 1 6.96 -17.83 51.35 o 2 20 1 382.84 318.16 60.64 o 4 20 1 3.47 -12.90 50.58 o 6 20 1 123.99 212.67 60.45 o 8 20 1 13.61 91.64 71.05 o -9 21 1 1363.34 1220.05 87.00 o -7 21 1 769.56 947.09 73.12 o -5 21 1 2053.03 2126.27 100.46 o -3 21 1 628.23 867.57 80.14 o -1 21 1 7138.31 7423.84 163.70 o 1 21 1 3039.22 3121.28 127.97 o 3 21 1 818.82 848.65 68.67 o 5 21 1 544.90 557.12 67.64 o 7 21 1 288.46 352.98 71.80 o -8 22 1 1238.17 1074.37 90.54 o -6 22 1 868.36 725.44 97.27 o -4 22 1 1775.22 1707.43 77.69 o -2 22 1 2285.91 2261.35 81.55 o 0 22 1 2071.62 1964.31 85.77 o 2 22 1 519.85 486.45 61.09 o 4 22 1 648.65 678.73 68.98 o 6 22 1 637.27 604.39 73.96 o -7 23 1 32.21 104.10 71.06 o -5 23 1 371.29 313.07 101.04 o -3 23 1 93.88 133.07 56.49 o -1 23 1 293.52 225.92 67.92 o 1 23 1 437.84 513.24 75.81 o 3 23 1 314.21 325.74 68.77 o 5 23 1 79.15 106.98 61.97 o 7 23 1 207.30 160.45 67.06 o -8 24 1 293.15 162.23 96.90 o -6 24 1 347.03 307.29 83.17 o -4 24 1 957.89 844.49 68.58 o -2 24 1 90.75 239.87 70.78 o 0 24 1 827.92 685.62 88.51 o 2 24 1 3.10 -9.28 65.10 o 4 24 1 647.98 576.68 74.19 o 6 24 1 9.43 -60.43 60.43 o -7 25 1 1526.73 1371.67 169.06 o -5 25 1 1421.96 1337.76 96.77 o -3 25 1 1617.03 1538.64 81.11 o -1 25 1 127.89 32.85 62.04 o 1 25 1 248.00 394.35 73.91 o 3 25 1 980.18 1034.92 97.00 o 5 25 1 785.65 741.56 106.88 o -6 26 1 1110.59 880.61 115.29 o -4 26 1 490.76 349.83 102.68 o -2 26 1 239.15 315.50 76.71 o 0 26 1 17.08 14.49 63.76 o 2 26 1 572.11 604.58 107.16 o 4 26 1 483.76 369.75 91.30 o -5 27 1 6.91 -41.02 89.47 o -3 27 1 25.92 31.84 63.66 o -1 27 1 4.01 58.42 69.82 o 1 27 1 332.77 293.14 72.88 o 3 27 1 96.23 206.85 82.15 o -4 28 1 126.97 146.22 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