#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:15:26 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181154 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223378.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_2223378_Fobs loop_ _publ_author_name 'Ahmadi, Roya' 'Kalateh, Khadijeh' 'Alizadeh, Robabeh' 'Khoshtarkib, Zeinab' 'Amani, Vahid' _publ_section_title ; Tetrakis(6-methyl-2,2'-bipyridine)-1\k^2^N,N';2\k^2^N,N';3\k^2^N,N';4\k^2^N,N'-tetra-\m-nitrato-1:2\k^2^O:O';2:3\k^3^O:O',O'';2:3\k^3^O,O':O'';3:4\k^2^O:O'-tetranitrato-1\k^4^O,O';4\k^2^O,O'-tetralead(II) ; _journal_coeditor_code HB5028 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1169 _journal_page_last m1170 _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 109.249 _cell_angle_beta 95.432 _cell_angle_gamma 105.616 _cell_length_a 11.0931 _cell_length_b 11.2662 _cell_length_c 12.6423 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7275 _cod_data_source_file hb5028Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH391-3H IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.06 _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 0 315.29 436.90 62.82 o 2 0 0 34027.38 36621.08 227.28 o 3 0 0 38169.80 42881.43 200.67 o 4 0 0 2909.08 3183.23 61.93 o 5 0 0 35375.22 35852.25 148.54 o 6 0 0 5369.71 5966.52 70.24 o 7 0 0 15023.76 16285.69 100.39 o 8 0 0 499.15 501.53 84.27 o 9 0 0 217.09 211.13 33.89 o 10 0 0 1729.54 1911.30 39.96 o 11 0 0 752.01 841.78 40.48 o 12 0 0 662.59 658.57 37.82 o 13 0 0 228.77 263.91 31.34 o 14 0 0 18.39 40.52 32.50 o -14 1 0 575.52 519.16 45.44 o -13 1 0 144.99 174.12 30.19 o -12 1 0 593.19 693.85 47.12 o -11 1 0 9.28 34.82 28.99 o -10 1 0 524.64 595.26 34.30 o -9 1 0 1398.39 1277.36 750.88 o -8 1 0 9105.65 9656.86 94.31 o -7 1 0 947.67 989.66 49.27 o -6 1 0 5124.34 5430.90 75.59 o -5 1 0 4432.42 4564.81 75.62 o -4 1 0 12368.27 13989.15 1166.67 o -3 1 0 37590.10 37053.04 243.46 o -2 1 0 1151.89 1230.00 110.51 o 0 1 0 3797.56 3666.33 89.39 o 1 1 0 33023.66 10356.02 104.43 o 5 1 0 653.61 560.34 33.36 o 6 1 0 14584.84 10823.21 6981.19 o 7 1 0 2022.98 1989.02 328.45 o 8 1 0 115.92 161.25 32.29 o 9 1 0 6212.88 7270.51 110.36 o 10 1 0 301.03 325.97 34.06 o 11 1 0 1079.89 1293.42 65.68 o 12 1 0 0.35 39.18 35.50 o 13 1 0 6.49 28.55 41.84 o -14 2 0 0.47 71.35 34.06 o -13 2 0 235.29 249.89 33.58 o -12 2 0 738.17 706.19 88.92 o -11 2 0 307.57 341.62 47.20 o -10 2 0 3017.01 2979.31 946.49 o -9 2 0 2206.09 2263.08 232.00 o -8 2 0 1088.91 1116.53 107.41 o -7 2 0 728.00 833.36 143.85 o -6 2 0 2937.94 3105.15 319.29 o -5 2 0 1635.00 1801.12 325.47 o -4 2 0 32997.97 34123.80 6968.92 o -3 2 0 7910.72 7700.58 1520.40 o -2 2 0 1810.74 2069.61 353.21 o -1 2 0 6466.13 7169.55 686.88 o 0 2 0 4330.47 4105.76 136.31 o 1 2 0 19858.41 18497.72 117.31 o 2 2 0 1207.30 1121.69 38.25 o 3 2 0 52861.86 55402.74 158.31 o 4 2 0 3646.16 3914.95 54.79 o 5 2 0 6794.18 6750.71 55.86 o 6 2 0 7436.61 8024.54 329.02 o 7 2 0 297.56 318.86 24.93 o 8 2 0 10007.44 11373.50 102.81 o 9 2 0 12.76 29.26 26.90 o 10 2 0 2101.42 2389.60 80.05 o 11 2 0 603.97 607.39 37.62 o 12 2 0 4.77 42.98 40.77 o 13 2 0 658.14 546.83 43.32 o -15 3 0 76.08 52.96 57.67 o -14 3 0 184.81 248.96 47.04 o -13 3 0 1335.29 1388.30 176.67 o -12 3 0 111.54 127.55 33.64 o -11 3 0 3947.44 4262.80 679.97 o -10 3 0 0.88 42.87 34.53 o -9 3 0 1439.26 1695.56 568.35 o -8 3 0 1307.83 1344.14 495.63 o -7 3 0 1042.47 1148.03 231.42 o -6 3 0 12232.16 13067.41 2534.96 o -5 3 0 13373.54 13498.07 2132.60 o -4 3 0 6368.44 6915.13 1375.22 o -3 3 0 1025.96 1223.30 208.04 o -2 3 0 11701.68 12888.02 1440.51 o -1 3 0 126.04 171.87 30.73 o 0 3 0 44086.46 39864.03 1161.32 o 1 3 0 724.45 678.96 34.43 o 2 3 0 27179.35 24985.73 102.39 o 3 3 0 11509.60 11703.48 75.17 o 4 3 0 1406.62 1443.30 34.68 o 5 3 0 17770.82 19460.09 89.62 o 6 3 0 0.53 -22.42 42.88 o 7 3 0 13855.93 14497.56 571.81 o 8 3 0 261.13 276.45 26.27 o 9 3 0 1414.29 1514.38 67.43 o 10 3 0 2569.40 2914.88 44.54 o 11 3 0 0.64 18.29 32.59 o 12 3 0 1411.54 1414.64 60.25 o 13 3 0 5.01 -7.50 58.78 o -15 4 0 75.54 90.33 56.74 o -14 4 0 1398.11 1457.78 64.76 o -13 4 0 103.50 70.51 50.36 o -12 4 0 3741.67 4055.88 519.51 o -11 4 0 481.87 435.50 165.34 o -10 4 0 580.64 657.75 177.62 o -9 4 0 8253.61 8738.67 2545.96 o -8 4 0 43.87 41.73 30.59 o -7 4 0 12209.38 13632.45 1767.81 o -6 4 0 1429.66 1510.20 181.13 o -5 4 0 7446.33 7785.34 1442.15 o -4 4 0 5461.76 5958.34 1048.84 o -3 4 0 13587.08 13985.80 1960.17 o -2 4 0 8180.40 8221.89 1016.25 o -1 4 0 24083.97 23770.12 1570.97 o 0 4 0 831.34 786.11 33.26 o 1 4 0 1298.75 1314.26 46.83 o 2 4 0 14422.34 13492.48 77.14 o 3 4 0 46.44 143.00 39.78 o 4 4 0 24708.99 23607.65 87.73 o 5 4 0 550.49 595.58 42.61 o 6 4 0 8618.28 8598.65 58.37 o 7 4 0 2342.88 2580.05 37.34 o 8 4 0 101.58 144.44 25.75 o 9 4 0 3998.69 4410.52 79.60 o 10 4 0 4.04 -2.76 36.00 o 11 4 0 1968.38 2055.29 109.71 o 12 4 0 88.59 141.37 65.17 o -15 5 0 985.03 947.24 76.46 o -14 5 0 162.72 193.51 55.13 o -13 5 0 1105.60 1273.74 59.01 o -12 5 0 2099.06 2617.41 63.05 o -11 5 0 38.40 42.89 40.83 o -10 5 0 5455.36 6283.38 1371.07 o -9 5 0 7.48 40.41 26.70 o -8 5 0 7803.18 8847.04 976.56 o -7 5 0 2568.02 2650.61 278.38 o -6 5 0 646.43 600.23 96.48 o -5 5 0 18309.19 18653.01 3236.63 o -4 5 0 1066.90 1150.58 151.27 o -3 5 0 18718.33 17791.07 2053.32 o -2 5 0 4692.24 4893.89 402.59 o -1 5 0 331.69 328.25 27.13 o 0 5 0 4183.50 3951.50 204.40 o 1 5 0 8158.69 7262.96 55.55 o 2 5 0 369.85 334.74 30.16 o 3 5 0 12885.55 12071.90 64.87 o 4 5 0 66.58 25.33 38.97 o 5 5 0 1366.90 1488.07 47.46 o 6 5 0 4757.42 5235.39 58.58 o 7 5 0 36.58 27.29 31.17 o 8 5 0 3761.30 4039.17 156.89 o 9 5 0 7.43 43.06 34.52 o 10 5 0 1410.94 1674.34 42.12 o 11 5 0 342.58 374.86 33.36 o -15 6 0 128.05 101.29 55.14 o -14 6 0 236.18 210.57 55.71 o -13 6 0 1938.46 2195.39 64.22 o -12 6 0 26.59 112.63 51.90 o -11 6 0 4001.98 5123.86 1054.16 o -10 6 0 61.81 114.45 33.89 o -9 6 0 3949.60 4610.57 464.60 o -8 6 0 6375.55 7008.99 709.21 o -7 6 0 73.38 72.87 22.56 o -6 6 0 20450.03 21551.76 3589.58 o -5 6 0 6.96 9.57 22.84 o -4 6 0 19693.87 18780.38 2689.78 o -3 6 0 598.65 563.72 47.81 o -2 6 0 283.70 351.70 45.81 o -1 6 0 11371.01 10381.60 441.20 o 0 6 0 2859.96 2496.36 50.58 o 1 6 0 7143.57 6378.27 51.34 o 2 6 0 3542.95 3235.83 40.71 o 3 6 0 111.76 87.15 29.71 o 4 6 0 399.17 430.90 42.89 o 5 6 0 5068.78 4958.60 46.58 o 6 6 0 569.58 597.42 45.55 o 7 6 0 3600.62 4183.43 57.50 o 8 6 0 25.18 -43.86 56.15 o 9 6 0 238.34 414.20 75.52 o 10 6 0 805.44 820.15 73.53 o 11 6 0 0.43 -12.56 102.98 o -14 7 0 1168.75 1378.20 60.65 o -13 7 0 6.23 68.15 50.56 o -12 7 0 2676.29 3530.27 67.08 o -11 7 0 447.52 514.47 48.67 o -10 7 0 1267.15 1441.26 120.51 o -9 7 0 6399.81 7650.39 1025.05 o -8 7 0 4.14 40.33 24.12 o -7 7 0 16003.77 17016.54 2587.51 o -6 7 0 251.06 274.08 36.05 o -5 7 0 8227.09 8050.94 1237.13 o -4 7 0 8582.45 8333.30 945.10 o -3 7 0 3.40 91.71 21.47 o -2 7 0 17731.86 17162.13 1127.25 o -1 7 0 1700.46 1869.14 105.54 o 0 7 0 9483.90 9225.66 108.55 o 1 7 0 7.96 12.25 41.86 o 2 7 0 316.36 325.96 30.37 o 3 7 0 3287.59 3232.55 41.53 o 4 7 0 3509.70 3729.63 53.17 o 5 7 0 2053.55 2165.61 49.91 o 6 7 0 1170.69 1279.42 48.96 o 7 7 0 87.64 83.33 47.15 o 8 7 0 31.19 8.51 48.85 o 9 7 0 1078.55 1086.49 30.98 o 10 7 0 137.04 151.03 54.61 o -14 8 0 17.11 -42.50 52.30 o -13 8 0 765.04 862.78 56.66 o -12 8 0 637.19 789.65 54.61 o -11 8 0 194.48 174.24 41.59 o -10 8 0 4497.32 5319.14 487.16 o -9 8 0 5.82 39.06 24.20 o -8 8 0 8265.67 8825.49 1179.27 o -7 8 0 1321.51 1263.81 225.79 o -6 8 0 2593.71 2419.48 315.94 o -5 8 0 12021.98 11833.58 1399.22 o -4 8 0 128.30 185.98 59.18 o -3 8 0 14958.75 14256.36 904.36 o -2 8 0 113.00 118.21 30.92 o -1 8 0 6407.05 6274.38 459.88 o 0 8 0 3695.65 3671.67 156.39 o 1 8 0 76.25 85.77 21.22 o 2 8 0 8298.20 8437.73 62.94 o 3 8 0 805.07 881.95 45.60 o 4 8 0 3107.30 3226.24 53.49 o 5 8 0 27.31 79.10 45.97 o 6 8 0 115.39 99.81 34.00 o 7 8 0 731.61 719.48 58.90 o 8 8 0 808.16 835.88 95.90 o 9 8 0 242.85 232.16 33.37 o -14 9 0 36.78 89.25 51.61 o -13 9 0 396.73 473.91 53.86 o -12 9 0 71.05 168.70 60.56 o -11 9 0 2297.25 2750.84 348.14 o -10 9 0 6.72 7.56 31.37 o -9 9 0 1819.36 1808.23 217.52 o -8 9 0 2394.37 2102.32 313.87 o -7 9 0 151.81 153.94 25.64 o -6 9 0 11145.67 10728.00 1238.86 o -5 9 0 6.95 23.64 23.24 o -4 9 0 7852.19 7925.62 833.22 o -3 9 0 6025.60 5623.00 440.63 o -2 9 0 1270.84 1268.01 73.33 o -1 9 0 11093.99 10627.82 1076.32 o 0 9 0 8.15 40.07 25.30 o 1 9 0 7969.02 7837.68 309.68 o 2 9 0 2.22 -7.28 24.90 o 3 9 0 835.83 903.61 46.66 o 4 9 0 1020.89 1056.42 36.61 o 5 9 0 115.81 220.16 46.24 o 6 9 0 1288.52 1344.37 41.91 o 7 9 0 312.19 343.38 37.32 o 8 9 0 260.55 270.00 32.79 o -12 10 0 315.24 303.28 72.62 o -11 10 0 22.43 38.69 56.96 o -10 10 0 243.67 213.49 33.24 o -9 10 0 983.17 941.14 428.14 o -8 10 0 130.83 148.05 44.98 o -7 10 0 6119.71 5619.89 935.71 o -6 10 0 81.04 104.58 25.96 o -5 10 0 3942.69 3730.71 440.08 o -4 10 0 3716.47 3445.51 778.24 o -3 10 0 272.97 247.37 22.19 o -2 10 0 12904.40 12510.17 1380.93 o -1 10 0 244.39 284.61 21.51 o 0 10 0 5854.44 5660.88 276.68 o 1 10 0 229.57 246.81 90.01 o 2 10 0 36.82 84.60 25.18 o 3 10 0 2684.25 2635.73 33.40 o 4 10 0 252.06 252.25 63.63 o 5 10 0 1935.14 1823.44 45.96 o 6 10 0 18.31 30.05 70.31 o 7 10 0 199.51 205.09 47.48 o -12 11 0 2.44 36.82 57.87 o -11 11 0 115.54 159.57 35.36 o -10 11 0 714.39 776.51 198.40 o -9 11 0 293.18 297.74 98.78 o -8 11 0 1563.64 1471.79 475.57 o -7 11 0 82.79 91.72 30.34 o -6 11 0 459.75 508.39 73.79 o -5 11 0 2110.21 2095.70 416.87 o -4 11 0 25.99 35.14 31.90 o -3 11 0 6309.34 5819.46 531.74 o -2 11 0 4.51 62.97 33.84 o -1 11 0 3052.34 2695.71 196.34 o 0 11 0 1476.67 1674.22 51.59 o 1 11 0 56.98 48.03 77.34 o 2 11 0 4088.62 3804.38 33.24 o 3 11 0 26.70 56.74 35.61 o 4 11 0 2033.27 2115.67 41.04 o 5 11 0 92.35 82.01 118.39 o -12 12 0 465.95 366.35 64.16 o -11 12 0 179.24 152.98 33.14 o -10 12 0 532.10 429.32 93.95 o -9 12 0 70.44 90.63 30.53 o -8 12 0 71.75 131.97 75.45 o -7 12 0 69.35 126.09 37.89 o -6 12 0 1398.25 1361.65 204.46 o -5 12 0 426.74 539.13 54.13 o -4 12 0 2174.21 1872.18 315.94 o -3 12 0 63.13 70.85 44.01 o -2 12 0 420.78 387.87 69.90 o -1 12 0 2028.39 1875.45 48.03 o 0 12 0 2.79 25.41 32.26 o 1 12 0 2880.16 2846.81 56.62 o 2 12 0 5.51 61.44 69.25 o 3 12 0 788.15 739.59 89.00 o 4 12 0 383.91 383.68 32.05 o -10 13 0 101.57 145.59 51.61 o -9 13 0 21.44 32.12 31.52 o -8 13 0 675.66 598.43 167.98 o -7 13 0 546.09 583.05 149.46 o -6 13 0 359.05 352.66 97.83 o -5 13 0 258.09 286.13 97.71 o -4 13 0 119.24 166.28 114.11 o -3 13 0 17.63 33.22 77.14 o -2 13 0 1435.36 1369.82 143.40 o -1 13 0 109.94 162.59 27.12 o 0 13 0 1043.38 985.55 150.77 o 1 13 0 32.24 47.48 66.54 o 2 13 0 71.98 22.26 27.96 o -8 14 0 22.81 34.74 66.01 o -7 14 0 304.18 358.68 70.66 o -6 14 0 19.73 15.96 31.79 o -5 14 0 193.11 143.87 44.27 o -4 14 0 335.28 313.05 27.48 o -3 14 0 803.92 677.58 86.24 o -2 14 0 153.36 165.98 23.74 o -1 14 0 295.65 364.82 61.99 o 0 -14 1 125.90 169.64 36.64 o 1 -14 1 1466.25 1289.66 107.37 o 2 -14 1 1.11 43.40 34.28 o 3 -14 1 799.58 714.38 130.31 o 4 -14 1 710.72 738.36 178.87 o 5 -14 1 16.10 79.27 33.36 o 6 -14 1 1793.76 1769.38 468.55 o 7 -14 1 17.43 -12.73 26.42 o 8 -14 1 863.42 717.24 249.50 o 9 -14 1 308.82 272.93 93.06 o -2 -13 1 586.05 548.60 134.57 o -1 -13 1 552.71 648.35 113.32 o 0 -13 1 629.55 683.64 129.67 o 1 -13 1 5.29 52.17 33.40 o 2 -13 1 24.58 48.15 31.92 o 3 -13 1 1504.87 1376.98 164.87 o 4 -13 1 80.15 87.50 86.64 o 5 -13 1 2271.24 2060.76 253.74 o 6 -13 1 64.95 96.47 26.45 o 7 -13 1 674.17 690.05 212.69 o 8 -13 1 1217.04 1100.10 298.89 o 9 -13 1 4.77 41.36 31.27 o 10 -13 1 1855.85 1494.35 457.99 o 11 -13 1 5.30 32.74 36.56 o -4 -12 1 906.89 864.12 102.81 o -3 -12 1 365.10 410.89 31.11 o -2 -12 1 839.95 884.76 30.96 o -1 -12 1 44.43 70.43 54.04 o 0 -12 1 163.32 176.83 72.92 o 1 -12 1 539.17 554.64 75.57 o 2 -12 1 1790.93 1720.22 196.15 o 3 -12 1 599.67 550.21 116.99 o 4 -12 1 1811.96 1883.47 303.28 o 5 -12 1 151.68 167.70 55.87 o 6 -12 1 144.64 130.81 22.76 o 7 -12 1 2284.40 2028.37 654.64 o 8 -12 1 0.76 13.59 46.62 o 9 -12 1 2834.48 2338.76 700.53 o 10 -12 1 51.22 84.30 75.46 o 11 -12 1 660.38 595.46 53.39 o 12 -12 1 588.35 443.73 73.61 o -6 -11 1 25.70 -12.82 25.00 o -5 -11 1 1471.21 1535.31 40.52 o -4 -11 1 26.75 42.64 28.96 o -3 -11 1 912.99 907.88 62.82 o -2 -11 1 778.04 896.52 56.66 o -1 -11 1 174.12 210.63 32.27 o 0 -11 1 3009.54 2947.64 192.27 o 1 -11 1 1051.79 1047.12 45.13 o 2 -11 1 2063.79 1882.26 193.46 o 3 -11 1 85.35 63.07 25.21 o 4 -11 1 423.73 504.24 107.24 o 5 -11 1 857.84 814.90 101.84 o 6 -11 1 2802.49 2713.55 780.87 o 7 -11 1 527.84 494.59 164.64 o 8 -11 1 2024.14 2035.77 539.02 o 9 -11 1 547.49 467.02 153.29 o 10 -11 1 115.26 203.70 56.44 o 11 -11 1 1261.93 1139.40 102.18 o -7 -10 1 45.98 16.51 52.33 o -6 -10 1 1575.29 1650.33 30.46 o -5 -10 1 174.50 242.55 34.44 o -4 -10 1 419.62 402.05 40.69 o -3 -10 1 3889.40 3936.22 70.36 o -2 -10 1 8.86 32.73 48.07 o -1 -10 1 6686.33 6143.98 303.41 o 0 -10 1 188.55 189.98 32.33 o 1 -10 1 1037.83 1134.75 139.02 o 2 -10 1 1517.90 1496.56 155.24 o 3 -10 1 643.61 676.85 26.54 o 4 -10 1 2986.37 3050.06 685.25 o 5 -10 1 2691.43 2778.14 609.59 o 6 -10 1 2952.08 2837.34 708.24 o 7 -10 1 269.33 315.61 58.48 o 8 -10 1 1029.67 906.73 237.74 o 9 -10 1 33.31 60.27 82.33 o 10 -10 1 1950.40 2178.71 268.22 o 11 -10 1 37.51 68.27 45.96 o 12 -10 1 1223.29 1346.34 40.93 o 13 -10 1 318.85 367.18 53.69 o -8 -9 1 31.64 71.63 39.60 o -7 -9 1 973.08 1153.75 33.81 o -6 -9 1 666.30 798.47 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