#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/78/2237884.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_2237884_Fobs loop_ _publ_author_name 'Omer, Mohammed A. S.' 'Liu, Jia-Cheng' _publ_section_title ; (3,3'-{(1E,1'E)-1,1'-[Ethane-1,2-diylbis(azan-1-yl-1-ylidene-\kN)]bis(ethan-1-yl-1-ylidene)}dipyrazine 1-oxide-\kN^4^)bis(nitrato-\kO)nickel(II) monohydrate ; _journal_coeditor_code HY2621 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m263 _journal_page_last m264 _journal_volume 69 _journal_year 2013 _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 113.427 _cell_angle_gamma 90.000 _cell_length_a 16.9930 _cell_length_b 16.2180 _cell_length_c 7.7540 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file hy2621Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ccc in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 479.73 _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 11172.90 11993.61 179.08 o 4 0 0 541.76 513.59 24.93 o 6 0 0 99.60 162.84 25.56 o 8 0 0 556.63 566.77 25.82 o 10 0 0 2722.14 2434.63 82.74 o 12 0 0 7610.09 7116.48 129.36 o 14 0 0 946.45 1051.14 64.90 o 16 0 0 3271.18 3443.69 107.47 o 18 0 0 115.19 117.87 77.07 o 3 1 0 653.47 552.70 12.14 o 5 1 0 13052.20 13425.33 126.40 o 7 1 0 981.73 1004.04 25.88 o 9 1 0 1568.28 1694.79 28.61 o 11 1 0 0.79 -15.02 16.20 o 13 1 0 51.60 25.96 24.55 o 15 1 0 55.83 87.85 34.70 o 17 1 0 85.19 109.75 46.71 o 0 2 0 57049.78 59403.61 729.91 o 2 2 0 22571.21 24192.95 156.69 o 4 2 0 468.65 463.93 15.71 o 6 2 0 103.76 121.67 10.99 o 8 2 0 6247.87 6496.57 58.65 o 10 2 0 815.38 687.57 24.89 o 12 2 0 4841.70 4979.02 75.27 o 14 2 0 4076.39 4258.84 87.74 o 16 2 0 393.84 490.51 64.19 o 18 2 0 733.10 700.15 185.88 o 1 3 0 7086.62 7426.54 51.09 o 3 3 0 141.37 174.68 11.83 o 5 3 0 6840.72 7113.53 56.94 o 7 3 0 131.92 150.98 18.42 o 9 3 0 2598.01 2643.21 34.89 o 11 3 0 923.36 849.29 33.32 o 13 3 0 988.36 1080.98 51.91 o 15 3 0 368.55 325.19 57.64 o 17 3 0 356.78 311.99 77.07 o 0 4 0 13849.66 13728.90 114.11 o 2 4 0 4455.73 4340.53 79.75 o 4 4 0 2427.38 2457.82 29.22 o 6 4 0 9700.80 9838.17 68.36 o 8 4 0 876.81 725.47 23.30 o 10 4 0 699.95 708.53 27.78 o 12 4 0 1017.54 1048.11 44.48 o 14 4 0 3093.02 3209.91 172.28 o 16 4 0 247.48 295.35 63.58 o 18 4 0 934.66 727.64 120.14 o 1 5 0 10246.61 10283.39 66.44 o 3 5 0 408.90 415.14 16.58 o 5 5 0 16678.18 17636.57 130.56 o 7 5 0 2002.07 1851.51 30.41 o 9 5 0 1537.84 1467.49 32.96 o 11 5 0 3221.82 3194.26 57.24 o 13 5 0 698.94 811.51 99.74 o 15 5 0 251.39 222.40 56.08 o 17 5 0 405.51 441.61 137.14 o 0 6 0 5666.23 5772.38 65.71 o 2 6 0 1879.85 1958.19 28.77 o 4 6 0 11196.87 11299.78 84.97 o 6 6 0 8998.01 9602.82 78.77 o 8 6 0 8.86 -2.23 14.55 o 10 6 0 7.49 18.45 20.69 o 12 6 0 288.86 366.90 71.40 o 14 6 0 34.73 77.07 74.80 o 16 6 0 1109.49 1036.06 82.77 o 1 7 0 8034.28 8089.12 60.72 o 3 7 0 5526.47 5242.04 69.26 o 5 7 0 7045.49 7224.51 65.85 o 7 7 0 1167.12 1249.54 45.84 o 9 7 0 1032.56 938.66 41.29 o 11 7 0 846.49 913.35 49.77 o 13 7 0 1160.53 1192.19 167.74 o 15 7 0 1307.83 1532.82 91.48 o 17 7 0 1013.26 1001.96 87.46 o 0 8 0 3710.69 4329.09 62.01 o 2 8 0 2248.46 2307.39 30.49 o 4 8 0 7624.39 7784.23 70.80 o 6 8 0 918.26 1022.87 28.95 o 8 8 0 348.08 462.49 29.79 o 10 8 0 184.17 154.32 33.22 o 12 8 0 148.10 173.24 39.28 o 14 8 0 88.14 197.21 86.14 o 16 8 0 57.56 -8.54 54.86 o 1 9 0 4786.89 4539.18 46.73 o 3 9 0 7255.66 7148.10 68.87 o 5 9 0 3647.35 3707.81 48.92 o 7 9 0 1706.41 1643.99 74.11 o 9 9 0 53.92 20.37 29.94 o 11 9 0 986.10 983.63 55.08 o 13 9 0 3119.48 2945.78 141.30 o 0 10 0 1111.84 1345.49 40.39 o 2 10 0 159.24 170.98 15.68 o 4 10 0 124.72 210.54 24.45 o 6 10 0 182.39 115.57 25.50 o 8 10 0 480.22 554.83 34.75 o 10 10 0 3208.25 2897.03 82.80 o 12 10 0 2.51 -23.72 37.81 o 14 10 0 17.82 106.54 88.40 o 16 10 0 6.12 -4.14 53.90 o 1 11 0 6109.42 6153.32 60.17 o 3 11 0 3425.62 3392.66 50.39 o 5 11 0 4204.78 4026.24 67.19 o 7 11 0 2220.51 2201.38 53.83 o 9 11 0 12.06 38.34 34.97 o 11 11 0 1536.12 1489.03 64.35 o 13 11 0 1415.02 1227.55 68.92 o 15 11 0 1008.62 927.12 131.47 o 0 12 0 1773.91 1731.09 70.27 o 2 12 0 864.98 847.53 32.00 o 4 12 0 979.27 1000.60 49.68 o 6 12 0 2335.90 2223.64 56.90 o 8 12 0 13.34 -12.45 27.11 o 10 12 0 16.62 8.06 48.92 o 12 12 0 21.89 -14.18 41.84 o 14 12 0 169.82 160.15 63.16 o 1 13 0 7403.97 7490.06 108.56 o 3 13 0 2191.45 2180.18 53.75 o 5 13 0 55.67 15.32 26.49 o 7 13 0 1422.56 1475.46 52.67 o 9 13 0 1128.49 1243.93 66.42 o 11 13 0 428.32 408.79 51.90 o 13 13 0 765.74 781.07 64.52 o 0 14 0 9.28 74.80 68.00 o 2 14 0 20.38 -7.15 31.44 o 4 14 0 2.08 -29.29 28.57 o 6 14 0 3860.45 3611.35 73.81 o 8 14 0 26.67 22.23 39.66 o 10 14 0 646.34 587.41 73.66 o 12 14 0 21.84 -30.88 44.59 o 1 15 0 3722.00 3518.07 104.19 o 3 15 0 163.66 223.35 55.32 o 5 15 0 66.32 77.20 34.45 o 7 15 0 263.80 244.10 39.67 o 9 15 0 461.24 451.55 54.76 o 11 15 0 1000.52 1146.87 75.44 o 0 16 0 1965.45 1824.77 131.47 o 2 16 0 2337.78 2191.89 96.17 o 4 16 0 240.53 369.15 59.39 o 6 16 0 263.19 285.15 41.92 o 8 16 0 408.63 375.54 54.03 o 10 16 0 191.40 305.96 104.71 o 1 17 0 400.45 426.21 65.72 o 3 17 0 324.52 410.97 67.99 o 5 17 0 1130.19 1138.16 66.10 o 7 17 0 281.54 314.02 53.37 o 9 17 0 304.31 531.54 106.05 o 0 18 0 1006.39 1192.33 122.41 o 2 18 0 927.58 1068.97 84.54 o 4 18 0 667.74 609.10 76.74 o 6 18 0 78.94 41.56 54.86 o 1 19 0 2.94 6.48 74.80 o 3 19 0 803.76 969.22 88.69 o -17 1 1 308.28 330.90 56.88 o -15 1 1 1799.37 1738.57 53.75 o -13 1 1 3639.43 3565.07 73.64 o -11 1 1 6883.69 6970.98 83.05 o -9 1 1 5565.49 5319.40 69.06 o -7 1 1 508.25 463.52 26.36 o -5 1 1 2138.36 2415.02 25.75 o -3 1 1 16022.70 15705.64 98.17 o -1 1 1 32451.88 32226.14 184.33 o 1 1 1 4458.62 4632.40 35.85 o 3 1 1 36245.96 36452.68 215.09 o 5 1 1 10014.56 10062.59 113.60 o 7 1 1 2090.96 1876.47 25.76 o 9 1 1 12.50 -5.07 14.38 o 11 1 1 1487.30 1615.98 47.90 o 13 1 1 903.28 876.73 45.06 o 15 1 1 1247.74 1327.73 64.10 o 17 1 1 935.81 1050.52 143.94 o -18 2 1 47.54 -20.08 100.87 o -16 2 1 609.19 654.82 130.34 o -14 2 1 1109.16 1209.25 52.14 o -12 2 1 1645.53 1733.79 38.26 o -10 2 1 6324.05 6393.18 65.19 o -8 2 1 2.31 7.02 11.94 o -6 2 1 472.45 486.47 17.05 o -4 2 1 23750.98 24267.59 150.59 o -2 2 1 1552.11 1502.98 18.81 o 0 2 1 3080.27 3229.02 25.16 o 2 2 1 21815.46 22183.17 138.24 o 4 2 1 11464.52 11720.22 83.80 o 6 2 1 7891.22 8104.05 69.19 o 8 2 1 13.09 23.90 14.23 o 10 2 1 737.87 758.31 35.16 o 12 2 1 1691.93 1818.19 65.44 o 14 2 1 780.46 727.78 55.06 o 16 2 1 836.23 942.51 62.11 o -19 3 1 518.27 532.40 72.29 o -17 3 1 241.29 124.88 52.24 o -15 3 1 4195.82 4139.17 176.81 o -13 3 1 1852.64 1899.99 42.63 o -11 3 1 601.97 560.04 23.48 o -9 3 1 4339.18 4408.87 45.18 o -7 3 1 5854.79 5612.02 52.05 o -5 3 1 1945.34 1730.61 21.96 o -3 3 1 6769.97 7011.16 54.60 o -1 3 1 3403.73 3653.80 29.44 o 1 3 1 2911.01 3203.97 85.56 o 3 3 1 11079.16 10742.20 91.56 o 5 3 1 9976.11 10103.93 78.69 o 7 3 1 401.64 400.53 15.73 o 9 3 1 3994.27 3904.14 52.37 o 11 3 1 6389.29 6315.49 101.01 o 13 3 1 703.16 794.57 56.92 o 15 3 1 1264.06 1331.38 67.24 o 17 3 1 587.22 757.39 82.26 o -18 4 1 234.07 237.54 64.19 o -16 4 1 18.37 -31.74 68.00 o -14 4 1 892.88 774.51 46.68 o -12 4 1 897.99 1021.68 32.93 o -10 4 1 4255.13 4321.29 47.08 o -8 4 1 1416.53 1409.03 28.79 o -6 4 1 15030.99 15615.01 96.55 o -4 4 1 6708.19 6878.02 70.33 o -2 4 1 5567.50 5713.77 54.32 o 0 4 1 7621.20 7697.43 58.49 o 2 4 1 20533.42 20884.88 130.31 o 4 4 1 3712.85 3754.14 38.79 o 6 4 1 5343.68 5168.67 48.10 o 8 4 1 5.46 7.31 14.96 o 10 4 1 758.17 767.65 34.16 o 12 4 1 188.37 203.76 36.22 o 14 4 1 244.32 163.79 41.07 o 16 4 1 1628.04 1601.72 92.80 o -19 5 1 55.72 61.75 58.82 o -17 5 1 881.87 1134.68 82.77 o -15 5 1 1218.25 1394.08 129.21 o -13 5 1 1042.57 991.98 49.14 o -11 5 1 2611.74 2435.95 49.77 o -9 5 1 3860.87 3787.20 46.87 o -7 5 1 2172.44 2182.91 28.53 o -5 5 1 2228.05 2090.50 30.28 o -3 5 1 1869.45 1752.64 27.05 o -1 5 1 14727.89 15308.33 111.10 o 1 5 1 11896.57 12346.89 78.30 o 3 5 1 4331.12 4556.08 46.18 o 5 5 1 13686.15 13879.59 116.74 o 7 5 1 2829.23 2615.27 37.69 o 9 5 1 1073.24 911.44 37.17 o 11 5 1 702.95 706.81 47.65 o 13 5 1 534.53 616.82 48.44 o 15 5 1 300.23 333.96 83.87 o 17 5 1 435.09 399.55 72.60 o -18 6 1 117.59 158.59 61.32 o -16 6 1 128.75 174.54 86.14 o -14 6 1 1156.05 1182.78 57.46 o -12 6 1 2598.95 2541.60 67.73 o -10 6 1 47.28 40.77 21.92 o -8 6 1 7097.37 7197.15 63.72 o -6 6 1 3286.06 3218.14 59.55 o -4 6 1 110.20 106.34 13.14 o -2 6 1 10564.77 11064.63 135.17 o 0 6 1 39.74 27.83 8.71 o 2 6 1 7579.74 8079.43 67.02 o 4 6 1 10295.23 10803.49 84.80 o 6 6 1 15.30 67.11 21.40 o 8 6 1 3895.34 4167.01 72.21 o 10 6 1 479.84 564.66 35.66 o 12 6 1 147.14 195.48 50.32 o 14 6 1 332.54 373.65 61.96 o 16 6 1 623.34 587.03 97.47 o -17 7 1 157.87 131.47 90.67 o -15 7 1 76.60 84.59 40.60 o -13 7 1 1145.47 1180.63 56.70 o -11 7 1 1117.86 1081.02 40.78 o -9 7 1 4480.32 4615.74 67.41 o -7 7 1 557.79 558.90 30.76 o -5 7 1 681.68 725.97 22.82 o -3 7 1 159.40 291.69 15.94 o -1 7 1 968.13 859.62 20.88 o 1 7 1 12269.58 12651.06 94.94 o 3 7 1 5126.76 5769.31 57.81 o 5 7 1 6354.50 6795.49 65.88 o 7 7 1 1629.77 1654.55 48.75 o 9 7 1 72.34 106.07 27.59 o 11 7 1 253.09 275.46 40.88 o 13 7 1 50.05 12.54 87.27 o 15 7 1 25.29 126.94 58.72 o -18 8 1 738.62 825.11 136.01 o -16 8 1 959.66 1078.94 88.43 o -14 8 1 3675.31 3627.08 90.60 o -12 8 1 928.44 869.49 52.82 o -10 8 1 1948.73 1822.05 56.47 o -8 8 1 1401.24 1299.79 42.08 o -6 8 1 12.67 21.26 18.92 o -4 8 1 1098.58 1310.86 24.09 o -2 8 1 10075.19 10113.58 74.14 o 0 8 1 634.71 531.43 18.77 o 2 8 1 8398.10 8455.27 71.47 o 4 8 1 5459.56 5154.83 57.33 o 6 8 1 4005.79 4001.16 55.79 o 8 8 1 752.14 737.78 36.16 o 10 8 1 2294.88 2222.66 83.82 o 12 8 1 467.16 423.56 70.27 o 14 8 1 1473.05 1324.95 113.34 o 16 8 1 719.32 862.53 88.43 o -17 9 1 8.43 -47.60 90.67 o -15 9 1 45.66 80.82 43.45 o -13 9 1 1209.53 1249.45 62.86 o -11 9 1 23.97 -20.21 31.98 o -9 9 1 0.75 7.70 25.78 o -7 9 1 1635.69 1572.45 44.65 o -5 9 1 28.14 19.01 18.81 o -3 9 1 157.66 216.05 21.01 o -1 9 1 1078.38 1135.95 25.82 o 1 9 1 1.54 14.19 12.36 o 3 9 1 2020.68 1946.20 37.51 o 5 9 1 179.26 244.23 24.31 o 7 9 1 3.54 1.36 22.93 o 9 9 1 2444.49 2384.11 86.47 o 11 9 1 159.72 41.70 46.15 o 13 9 1 176.83 259.07 59.90 o 15 9 1 38.28 42.57 56.64 o -16 10 1 2117.28 2101.28 106.36 o -14 10 1 1877.74 1748.68 73.45 o -12 10 1 507.02 633.35 52.30 o -10 10 1 1396.62 1366.94 48.34 o -8 10 1 1433.13 1321.68 44.58 o -6 10 1 2526.43 2271.76 51.73 o -4 10 1 6176.89 5799.07 76.67 o -2 10 1 2777.25 2635.69 37.73 o 0 10 1 12906.22 12641.97 92.73 o 2 10 1 3831.76 3654.54 50.84 o 4 10 1 2775.16 2671.94 54.34 o 6 10 1 2480.53 2487.37 45.51 o 8 10 1 109.21 140.72 36.64 o 10 10 1 2543.88 2481.59 196.08 o 12 10 1 2777.53 2781.49 108.81 o 14 10 1 250.59 200.33 61.57 o -15 11 1 184.81 204.24 50.81 o -13 11 1 15.69 3.39 41.76 o -11 11 1 433.10 478.14 48.58 o -9 11 1 338.96 317.93 38.93 o -7 11 1 508.43 550.42 40.45 o -5 11 1 62.32 39.37 23.42 o -3 11 1 244.59 247.21 26.19 o -1 11 1 106.89 113.34 17.30 o 1 11 1 342.09 329.69 27.33 o 3 11 1 696.19 749.14 41.14 o 5 11 1 182.34 179.50 27.71 o 7 11 1 373.60 370.94 42.22 o 9 11 1 10.93 -0.89 35.56 o 11 11 1 174.91 79.07 62.34 o 13 11 1 5.49 0.65 55.83 o -14 12 1 327.79 386.50 54.04 o -12 12 1 1737.14 1594.99 138.72 o -10 12 1 549.40 659.90 57.26 o -8 12 1 4181.95 4043.30 110.40 o -6 12 1 271.74 269.59 31.87 o -4 12 1 6165.88 5988.50 82.95 o -2 12 1 6527.27 6383.77 83.19 o 0 12 1 8499.64 8383.95 84.09 o 2 12 1 443.73 447.31 27.93 o 4 12 1 6381.60 6345.11 92.16 o 6 12 1 246.17 366.63 57.56 o 8 12 1 1706.81 1820.40 67.08 o 10 12 1 377.51 499.63 115.61 o 12 12 1 1181.27 1156.07 113.34 o -13 13 1 88.70 5.73 48.87 o -11 13 1 103.14 96.84 45.16 o -9 13 1 151.71 79.11 32.66 o -7 13 1 1661.55 1575.17 52.94 o -5 13 1 163.36 119.33 31.41 o -3 13 1 152.14 141.73 27.79 o -1 13 1 2.20 -5.40 28.93 o 1 13 1 714.46 739.18 33.00 o 3 13 1 713.04 651.33 38.79 o 5 13 1 195.05 177.51 32.02 o 7 13 1 2.45 9.01 38.19 o 9 13 1 753.93 679.94 60.89 o 11 13 1 178.20 204.59 62.45 o 13 13 1 259.73 346.52 68.42 o -12 14 1 1264.02 1201.44 72.37 o -10 14 1 2519.55 2464.59 84.00 o -8 14 1 758.10 793.68 48.03 o -6 14 1 384.19 345.51 38.08 o -4 14 1 202.96 275.08 34.06 o -2 14 1 1772.35 1600.96 69.60 o 0 14 1 1807.52 1803.21 61.03 o 2 14 1 1047.60 1150.73 47.35 o 4 14 1 2859.23 2753.73 64.48 o 6 14 1 2822.27 2800.08 104.05 o 8 14 1 659.16 783.42 61.40 o 10 14 1 184.28 170.18 63.18 o 12 14 1 214.33 341.28 115.61 o -11 15 1 509.84 547.62 62.74 o -9 15 1 1465.30 1470.39 60.50 o -7 15 1 38.31 53.46 33.86 o -5 15 1 125.97 131.79 41.43 o -3 15 1 153.36 137.12 50.50 o -1 15 1 331.44 303.20 41.51 o 1 15 1 1140.09 1148.85 105.41 o 3 15 1 186.84 266.60 35.85 o 5 15 1 1984.22 1977.40 117.79 o 7 15 1 616.46 612.09 57.02 o 9 15 1 42.16 44.47 47.33 o 11 15 1 13.21 23.87 62.93 o -10 16 1 909.27 965.72 70.18 o -8 16 1 264.79 323.92 44.72 o -6 16 1 522.25 596.37 56.68 o -4 16 1 18.09 -53.50 36.22 o -2 16 1 415.28 411.30 49.70 o 0 16 1 90.30 98.52 53.53 o 2 16 1 2069.16 1999.76 92.94 o 4 16 1 942.33 961.85 75.82 o 6 16 1 996.68 1040.43 67.55 o 8 16 1 265.12 324.46 66.32 o -9 17 1 681.38 658.65 62.71 o -7 17 1 565.92 544.50 56.25 o -5 17 1 314.50 290.32 70.03 o -3 17 1 415.81 461.64 71.31 o -1 17 1 1169.86 1149.83 83.59 o 1 17 1 1120.91 1517.37 296.95 o 3 17 1 1571.25 1766.03 95.12 o 5 17 1 816.10 729.91 108.81 o 7 17 1 56.68 24.44 44.89 o -8 18 1 323.77 270.33 53.57 o -6 18 1 619.95 579.28 59.26 o -4 18 1 417.68 537.02 95.21 o -2 18 1 44.88 27.32 58.72 o 0 18 1 289.77 291.64 64.78 o 2 18 1 555.59 545.25 102.01 o 4 18 1 294.20 197.21 90.67 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