#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181082 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216228.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_2216228_Fobs loop_ _publ_author_name 'Hu, Jing' 'Chen, Guofeng' 'Ma, Guochun' 'Song, Hongguang' _publ_section_title ; 5,5'-Dimethyl-N,N'-(iminodiethylene)bis(1H-pyrazole-3-carboxamide) ; _journal_coeditor_code AT2491 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4806 _journal_volume 63 _journal_year 2007 _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 99.874 _cell_angle_gamma 90.000 _cell_length_a 37.0912 _cell_length_b 7.5543 _cell_length_c 11.6123 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7988 _cod_data_source_file at2491Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60718A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 413.85 _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 5461.23 2814.82 57.03 o 4 0 0 798.62 777.79 18.02 o 6 0 0 1762.80 1770.06 37.88 o 8 0 0 258.51 203.44 7.96 o 10 0 0 622.03 830.17 17.79 o 12 0 0 6410.43 5323.36 78.50 o 14 0 0 1983.30 2203.98 54.54 o 16 0 0 12145.68 11711.33 164.93 o 18 0 0 278.17 279.47 12.54 o 20 0 0 2564.24 2532.66 46.80 o 22 0 0 3221.14 3288.72 58.53 o 24 0 0 2911.64 2836.22 53.60 o 26 0 0 2.34 5.40 7.79 o 28 0 0 2470.02 2465.86 51.19 o 30 0 0 216.78 232.68 17.63 o 32 0 0 972.98 939.99 30.21 o 34 0 0 2282.96 2182.80 50.93 o 36 0 0 1.92 16.20 12.20 o 38 0 0 246.07 218.36 20.66 o 40 0 0 69.77 85.70 23.97 o 42 0 0 254.91 233.45 22.94 o 44 0 0 353.28 309.39 38.87 o 1 1 0 13133.80 12113.86 184.84 o 3 1 0 4206.84 3974.20 55.86 o 5 1 0 5690.64 5560.28 71.95 o 7 1 0 42722.18 39926.92 863.64 o 9 1 0 488.45 492.15 13.45 o 11 1 0 14363.26 14430.88 139.37 o 13 1 0 1459.72 1691.64 22.17 o 15 1 0 939.85 909.90 20.79 o 17 1 0 1711.55 1753.89 24.57 o 19 1 0 0.02 -1.45 3.90 o 21 1 0 476.43 543.62 16.12 o 23 1 0 658.29 804.83 16.91 o 25 1 0 2.88 -1.55 5.42 o 27 1 0 610.93 566.62 15.51 o 29 1 0 36.86 27.24 7.59 o 31 1 0 62.04 59.30 8.78 o 33 1 0 112.94 122.27 10.88 o 35 1 0 592.29 553.03 17.80 o 37 1 0 365.60 352.45 15.65 o 39 1 0 9.43 -1.80 13.87 o 41 1 0 149.63 192.97 17.44 o 43 1 0 143.59 161.70 17.52 o 45 1 0 15.96 31.05 15.09 o 0 2 0 22949.57 21312.53 395.35 o 2 2 0 18231.94 17898.52 196.11 o 4 2 0 3569.87 3550.72 44.07 o 6 2 0 28755.34 27376.63 296.75 o 8 2 0 8158.44 7985.71 174.08 o 10 2 0 190.97 271.92 8.68 o 12 2 0 193.29 153.86 6.37 o 14 2 0 554.57 613.72 12.33 o 16 2 0 6.47 -0.73 3.65 o 18 2 0 408.31 503.44 26.66 o 20 2 0 555.26 592.23 14.93 o 22 2 0 812.30 849.99 17.57 o 24 2 0 413.90 354.54 12.16 o 26 2 0 841.56 773.24 18.24 o 28 2 0 953.96 941.10 20.98 o 30 2 0 1302.35 1369.95 28.48 o 32 2 0 452.03 459.42 16.08 o 34 2 0 31.90 34.46 10.99 o 36 2 0 86.59 116.61 22.30 o 38 2 0 190.20 232.09 20.50 o 40 2 0 513.54 532.62 23.47 o 42 2 0 0.55 20.86 13.99 o 44 2 0 64.63 75.73 16.43 o 1 3 0 258.01 254.13 12.69 o 3 3 0 5480.84 5637.37 69.06 o 5 3 0 4054.48 4210.29 53.88 o 7 3 0 229.63 238.68 8.94 o 9 3 0 690.67 658.17 14.73 o 11 3 0 582.28 570.58 15.73 o 13 3 0 351.42 432.36 15.91 o 15 3 0 5259.61 5899.34 128.63 o 17 3 0 369.67 459.42 14.93 o 19 3 0 1013.29 985.58 30.62 o 21 3 0 3577.80 3647.38 52.75 o 23 3 0 13.44 3.51 6.92 o 25 3 0 2452.73 2329.99 35.24 o 27 3 0 541.84 578.40 16.85 o 29 3 0 860.36 790.91 25.04 o 31 3 0 446.69 435.12 27.50 o 33 3 0 5.11 -8.27 12.85 o 35 3 0 34.36 47.03 12.32 o 37 3 0 24.03 9.84 12.70 o 39 3 0 37.95 46.58 18.33 o 41 3 0 2.21 15.38 12.53 o 43 3 0 365.56 451.72 27.70 o 0 4 0 763.20 614.37 25.53 o 2 4 0 72.81 59.29 6.89 o 4 4 0 0.40 0.26 6.16 o 6 4 0 5155.99 5253.79 135.60 o 8 4 0 1354.06 1390.41 25.47 o 10 4 0 1662.15 1654.95 28.83 o 12 4 0 1397.27 1384.28 25.84 o 14 4 0 7714.56 7758.88 225.12 o 16 4 0 584.05 583.83 16.62 o 18 4 0 292.82 323.74 12.94 o 20 4 0 1174.64 1193.36 60.73 o 22 4 0 378.88 405.56 15.52 o 24 4 0 222.47 230.35 19.64 o 26 4 0 67.27 52.76 14.48 o 28 4 0 1804.37 1639.92 136.75 o 30 4 0 10.44 2.04 14.24 o 32 4 0 0.03 6.17 14.31 o 34 4 0 0.13 -7.88 14.96 o 36 4 0 777.98 825.84 37.95 o 38 4 0 668.43 700.18 35.58 o 40 4 0 3.83 -0.99 20.03 o 1 5 0 18.03 9.14 6.65 o 3 5 0 40.46 29.70 7.19 o 5 5 0 1411.98 1411.17 46.98 o 7 5 0 3444.84 3431.27 93.00 o 9 5 0 458.84 417.29 20.89 o 11 5 0 571.93 528.04 16.63 o 13 5 0 17.94 12.81 7.49 o 15 5 0 716.98 781.42 20.45 o 17 5 0 954.85 1020.75 24.26 o 19 5 0 92.57 59.73 14.22 o 21 5 0 719.32 700.96 29.58 o 23 5 0 2434.69 2402.88 81.14 o 25 5 0 392.59 331.99 22.00 o 27 5 0 92.18 55.07 18.80 o 29 5 0 6.62 9.97 22.20 o 31 5 0 220.97 194.88 22.47 o 33 5 0 80.67 60.96 18.73 o 35 5 0 168.04 149.25 32.20 o 37 5 0 239.36 282.89 29.16 o 0 6 0 1257.93 1218.62 35.66 o 2 6 0 182.60 193.57 12.01 o 4 6 0 3.62 -7.71 7.71 o 6 6 0 26.81 32.01 8.20 o 8 6 0 570.28 539.41 21.08 o 10 6 0 65.06 54.64 9.60 o 12 6 0 1067.08 1049.25 37.79 o 14 6 0 32.15 18.18 12.27 o 16 6 0 737.56 714.62 28.99 o 18 6 0 0.00 -6.16 11.29 o 20 6 0 699.66 679.98 29.44 o 22 6 0 88.12 101.91 21.14 o 24 6 0 19.49 12.31 14.17 o 26 6 0 107.70 91.31 18.50 o 28 6 0 8.92 -0.21 15.27 o 30 6 0 159.48 100.09 20.68 o 32 6 0 65.21 74.16 24.33 o 34 6 0 1.04 -20.50 33.05 o 1 7 0 369.25 354.53 16.06 o 3 7 0 20.24 17.62 9.16 o 5 7 0 201.37 177.57 13.13 o 7 7 0 54.60 68.82 11.62 o 9 7 0 68.41 71.27 14.90 o 11 7 0 1.47 5.99 11.95 o 13 7 0 2.60 3.81 27.38 o 15 7 0 0.01 -9.94 13.83 o 17 7 0 7.85 20.91 14.12 o 19 7 0 67.00 85.82 17.06 o 21 7 0 75.56 73.92 18.30 o 23 7 0 294.64 301.14 25.59 o 25 7 0 9.18 11.24 19.79 o 27 7 0 69.96 37.51 18.40 o 29 7 0 111.06 117.47 21.99 o 0 8 0 3.41 10.40 14.76 o 2 8 0 3.53 -11.45 11.45 o 4 8 0 342.62 338.06 25.82 o 6 8 0 77.38 70.31 15.59 o 8 8 0 537.28 558.94 24.54 o 10 8 0 24.77 14.60 15.50 o 12 8 0 6.61 -1.09 14.74 o 14 8 0 60.54 54.89 17.94 o 16 8 0 4.91 19.99 29.08 o 18 8 0 109.04 87.28 20.44 o 20 8 0 49.36 27.67 16.94 o 22 8 0 210.11 193.64 25.81 o 24 8 0 83.38 53.34 34.05 o 1 9 0 0.64 9.62 18.91 o 3 9 0 88.52 68.90 22.16 o 5 9 0 1.56 1.27 17.62 o 7 9 0 95.28 78.31 17.91 o 9 9 0 0.00 -9.34 14.58 o 11 9 0 95.95 121.61 19.15 o 13 9 0 14.98 17.03 20.07 o -45 1 1 94.58 126.20 21.32 o -43 1 1 336.42 332.21 21.80 o -41 1 1 188.85 168.87 16.97 o -39 1 1 32.12 15.27 11.41 o -37 1 1 0.43 -4.71 11.29 o -35 1 1 704.30 757.85 20.60 o -33 1 1 334.60 351.03 14.60 o -31 1 1 824.93 778.59 19.41 o -29 1 1 768.72 789.80 18.81 o -27 1 1 0.50 -5.70 5.70 o -25 1 1 137.95 168.63 11.83 o -23 1 1 3453.22 3873.41 52.07 o -21 1 1 208.19 239.24 9.40 o -19 1 1 426.92 444.54 11.35 o -17 1 1 1393.68 1490.17 21.68 o -15 1 1 2705.02 2721.98 42.65 o -13 1 1 108.16 128.20 6.34 o -11 1 1 1466.38 1451.21 18.77 o -9 1 1 33041.76 32224.30 303.56 o -7 1 1 7005.17 7101.85 70.33 o -5 1 1 173.44 198.84 4.60 o -3 1 1 5109.71 4941.61 69.51 o -1 1 1 302.63 236.55 7.66 o 1 1 1 12032.71 11535.76 217.61 o 3 1 1 320.10 409.02 11.84 o 5 1 1 24965.19 23445.78 606.29 o 7 1 1 9210.46 9376.37 91.46 o 9 1 1 3380.01 3204.87 35.11 o 11 1 1 21085.52 20832.00 198.72 o 13 1 1 6954.67 7445.85 76.29 o 15 1 1 1038.32 1140.39 19.49 o 17 1 1 14222.52 15222.58 171.95 o 19 1 1 78.31 106.15 7.13 o 21 1 1 632.36 591.11 14.20 o 23 1 1 3040.92 3071.30 40.32 o 25 1 1 535.02 493.86 18.10 o 27 1 1 7.26 -0.50 6.23 o 29 1 1 37.86 29.86 7.95 o 31 1 1 448.70 455.89 15.43 o 33 1 1 159.48 157.25 20.76 o 35 1 1 8.70 3.12 10.18 o 37 1 1 166.28 198.10 14.29 o 39 1 1 593.25 601.64 23.40 o 41 1 1 0.13 14.35 17.15 o 43 1 1 3.44 14.23 13.93 o -44 2 1 12.67 -11.24 17.14 o -42 2 1 0.57 -10.96 10.96 o -40 2 1 116.92 151.04 16.93 o -38 2 1 245.59 236.65 18.66 o -36 2 1 1198.60 1149.09 31.68 o -34 2 1 2110.44 1814.81 39.81 o -32 2 1 1078.89 1103.53 29.49 o -30 2 1 152.26 153.06 12.12 o -28 2 1 9.22 6.44 6.75 o -26 2 1 65.81 66.17 7.77 o -24 2 1 698.72 696.61 16.44 o -22 2 1 456.39 542.43 17.62 o -20 2 1 1240.43 1338.34 21.73 o -18 2 1 819.26 732.19 14.52 o -16 2 1 2449.06 2562.24 28.95 o -14 2 1 348.81 369.94 9.09 o -12 2 1 300.88 288.81 7.57 o -10 2 1 394.80 364.02 9.03 o -8 2 1 4595.32 4373.12 64.27 o -6 2 1 9349.86 8973.67 122.17 o -4 2 1 18159.95 17225.10 353.01 o -2 2 1 16341.87 14751.77 200.66 o 0 2 1 19394.09 19624.75 258.53 o 2 2 1 57747.02 52917.16 726.59 o 4 2 1 517.43 503.78 11.13 o 6 2 1 9738.38 9646.71 109.43 o 8 2 1 266.77 285.81 9.43 o 10 2 1 10771.53 11199.38 260.77 o 12 2 1 1637.35 1384.60 80.79 o 14 2 1 59.76 26.89 4.52 o 16 2 1 6174.20 6546.64 155.81 o 18 2 1 610.33 658.83 33.72 o 20 2 1 1464.19 1444.72 35.20 o 22 2 1 47.35 63.14 6.91 o 24 2 1 11.85 6.32 5.86 o 26 2 1 1164.54 1041.69 25.45 o 28 2 1 1224.93 1148.87 24.83 o 30 2 1 2666.10 2665.50 90.64 o 32 2 1 391.59 407.04 15.64 o 34 2 1 1490.13 1446.38 37.49 o 36 2 1 76.45 58.76 10.82 o 38 2 1 147.23 182.93 17.20 o 40 2 1 93.76 85.25 14.62 o 42 2 1 3.86 5.87 13.75 o 44 2 1 576.24 664.87 47.10 o -43 3 1 72.10 39.90 16.41 o -41 3 1 107.19 112.27 17.19 o -39 3 1 264.05 306.10 23.31 o -37 3 1 42.11 59.63 14.86 o -35 3 1 3.53 7.29 12.07 o -33 3 1 2.12 -10.22 10.22 o -31 3 1 1179.88 1128.87 34.70 o -29 3 1 19.17 7.30 9.39 o -27 3 1 574.39 507.18 19.74 o -25 3 1 216.95 216.49 18.60 o -23 3 1 2792.09 2747.49 68.08 o -21 3 1 293.13 269.73 12.53 o -19 3 1 219.59 205.46 10.12 o -17 3 1 1580.41 1703.46 56.32 o -15 3 1 3578.83 3730.12 115.84 o -13 3 1 78.86 101.41 7.33 o -11 3 1 158.98 134.65 7.32 o -9 3 1 3016.57 2892.57 47.04 o -7 3 1 1142.82 1177.00 20.76 o -5 3 1 5770.08 5536.16 67.84 o -3 3 1 2979.27 2891.97 43.17 o -1 3 1 453.13 357.61 11.54 o 1 3 1 5.80 6.90 4.26 o 3 3 1 5037.63 4975.76 62.35 o 5 3 1 4803.98 5125.65 72.99 o 7 3 1 3546.55 3594.37 48.09 o 9 3 1 10501.86 11316.33 217.39 o 11 3 1 7208.36 7465.53 115.65 o 13 3 1 110.57 104.75 9.61 o 15 3 1 753.83 825.73 31.57 o 17 3 1 422.44 418.58 13.86 o 19 3 1 0.00 6.39 6.28 o 21 3 1 13.38 3.95 6.57 o 23 3 1 2158.29 2236.40 100.43 o 25 3 1 5023.50 5141.81 86.09 o 27 3 1 1743.77 1684.30 64.50 o 29 3 1 207.52 201.22 12.93 o 31 3 1 6.42 10.05 8.00 o 33 3 1 684.22 697.35 25.08 o 35 3 1 21.22 34.40 12.96 o 37 3 1 572.76 594.20 24.42 o 39 3 1 4.14 -12.25 12.25 o 41 3 1 32.02 33.38 15.03 o -40 4 1 42.05 38.79 19.97 o -38 4 1 567.71 540.68 83.84 o -36 4 1 64.50 39.45 18.77 o -34 4 1 4.77 6.92 15.41 o -32 4 1 95.20 81.09 17.34 o -30 4 1 2.87 -0.32 13.97 o -28 4 1 1580.53 1527.55 132.63 o -26 4 1 18.61 16.67 12.37 o -24 4 1 534.32 525.96 25.89 o -22 4 1 493.45 532.68 36.74 o -20 4 1 47.04 27.75 18.94 o -18 4 1 482.35 492.40 14.83 o -16 4 1 429.41 498.11 14.81 o -14 4 1 654.03 691.12 19.16 o -12 4 1 84.65 82.70 7.45 o -10 4 1 849.22 615.52 15.56 o -8 4 1 820.43 805.33 20.10 o -6 4 1 852.68 704.08 22.58 o -4 4 1 345.79 311.25 11.33 o -2 4 1 541.38 500.42 15.69 o 0 4 1 334.50 415.25 13.77 o 2 4 1 449.92 398.41 12.82 o 4 4 1 3842.88 4296.01 58.02 o 6 4 1 3609.25 3419.06 48.57 o 8 4 1 1067.93 1014.16 21.52 o 10 4 1 3951.57 3822.44 53.34 o 12 4 1 76.18 101.79 8.96 o 14 4 1 602.16 674.47 29.58 o 16 4 1 99.24 101.38 9.80 o 18 4 1 729.37 739.37 17.44 o 20 4 1 0.28 8.10 6.50 o 22 4 1 4011.49 4046.08 220.23 o 24 4 1 55.38 38.96 19.20 o 26 4 1 181.02 173.20 18.99 o 28 4 1 1256.77 1239.28 58.23 o 30 4 1 656.63 642.69 30.13 o 32 4 1 738.06 698.13 32.11 o 34 4 1 38.34 11.49 20.21 o 36 4 1 245.76 243.70 20.22 o 38 4 1 287.75 316.93 22.91 o 40 4 1 4.42 -8.36 20.53 o -39 5 1 135.48 129.66 48.66 o -37 5 1 16.32 7.97 20.72 o -35 5 1 25.03 1.65 17.59 o -33 5 1 72.44 33.23 40.71 o -31 5 1 9.96 6.24 15.27 o -29 5 1 512.24 487.90 27.54 o -27 5 1 2.89 19.05 14.82 o -25 5 1 498.78 427.16 54.33 o -23 5 1 898.10 879.89 64.33 o -21 5 1 212.45 207.34 19.51 o -19 5 1 210.27 259.62 20.21 o -17 5 1 2212.27 2198.32 146.61 o -15 5 1 271.67 238.84 17.90 o -13 5 1 95.56 90.29 9.41 o -11 5 1 35.27 9.27 6.67 o -9 5 1 792.46 791.27 19.89 o -7 5 1 326.15 367.50 14.09 o -5 5 1 1364.79 1266.62 26.02 o -3 5 1 1870.26 1872.97 33.69 o -1 5 1 2060.68 1993.52 35.15 o 1 5 1 439.24 452.82 13.66 o 3 5 1 448.25 433.09 22.81 o 5 5 1 2841.73 2814.83 44.48 o 7 5 1 35.27 20.77 7.06 o 9 5 1 48.48 39.03 7.46 o 11 5 1 307.35 299.04 13.40 o 13 5 1 2.99 2.20 6.75 o 15 5 1 129.03 99.47 10.28 o 17 5 1 286.73 285.44 14.37 o 19 5 1 1292.60 1328.68 47.06 o 21 5 1 62.39 33.80 12.50 o 23 5 1 254.03 287.13 19.87 o 25 5 1 0.59 8.11 13.03 o 27 5 1 20.51 16.27 14.95 o 29 5 1 7.50 -8.71 14.72 o 31 5 1 68.19 66.87 18.95 o 33 5 1 47.62 63.02 19.67 o 35 5 1 55.44 64.38 20.92 o 37 5 1 1.87 18.12 20.27 o -34 6 1 0.16 -18.92 18.92 o -32 6 1 27.35 2.09 17.84 o -30 6 1 36.63 14.26 17.24 o -28 6 1 345.68 386.81 27.53 o -26 6 1 98.31 77.52 17.28 o -24 6 1 72.25 38.53 20.36 o -22 6 1 315.03 327.43 32.98 o -20 6 1 64.68 65.00 27.24 o -18 6 1 140.17 167.32 18.36 o -16 6 1 652.89 650.81 27.95 o -14 6 1 1263.14 1244.44 37.84 o -12 6 1 143.14 145.33 16.34 o -10 6 1 812.32 725.55 27.82 o -8 6 1 154.44 217.45 17.68 o -6 6 1 195.30 217.11 20.58 o -4 6 1 157.44 167.94 12.69 o -2 6 1 1014.53 1048.42 23.20 o 0 6 1 603.18 621.21 22.56 o 2 6 1 1700.64 1857.60 32.21 o 4 6 1 79.46 76.90 13.60 o 6 6 1 3060.35 2963.60 49.13 o 8 6 1 147.44 155.40 12.20 o 10 6 1 1225.07 1303.30 29.38 o 12 6 1 265.53 251.99 14.73 o 14 6 1 571.75 569.24 19.57 o 16 6 1 659.55 638.85 32.91 o 18 6 1 112.83 110.78 16.22 o 20 6 1 10.83 -5.06 11.96 o 22 6 1 334.31 329.79 23.83 o 24 6 1 337.44 340.78 25.48 o 26 6 1 116.33 107.21 19.11 o 28 6 1 301.54 379.63 42.70 o 30 6 1 13.16 12.33 18.41 o 32 6 1 9.72 29.07 28.16 o 34 6 1 96.22 79.72 21.27 o -31 7 1 137.92 137.74 38.02 o -29 7 1 11.89 23.50 18.09 o -27 7 1 37.54 13.96 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