#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204837.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_2204837_Fobs loop_ _publ_author_name 'Krause Bauer, Jeanette A.' 'Edison, Sara E.' 'Baldwin, Michael J.' _publ_section_title ; Bis(ethylenediamine)nickel(II) dinitrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m82 _journal_page_last m84 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.998 _cell_angle_gamma 90.000 _cell_length_a 8.2382 _cell_length_b 10.0125 _cell_length_c 7.8277 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8377 _[local]_cod_data_source_file ac6145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 135.84 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 7975.79 7301.90 76.32 o 2 0 0 2295.80 1836.81 36.79 o 3 0 0 271.43 177.54 9.23 o 4 0 0 313.86 318.38 7.98 o 5 0 0 2236.29 2040.05 27.68 o 6 0 0 844.58 759.41 15.05 o 7 0 0 4.31 3.25 2.88 o 1 1 0 48.92 51.07 1.13 o 2 1 0 306.28 293.46 2.81 o 3 1 0 40.66 34.35 0.88 o 4 1 0 3.41 2.37 0.78 o 5 1 0 273.21 245.82 5.44 o 6 1 0 43.13 42.92 2.51 o 7 1 0 72.53 67.19 6.80 o 8 1 0 24.85 26.03 3.13 o 0 2 0 10577.77 10205.58 171.29 o 1 2 0 1824.16 2089.71 43.67 o 2 2 0 432.38 511.05 4.60 o 3 2 0 495.19 577.40 9.58 o 4 2 0 549.34 544.05 8.26 o 5 2 0 1440.99 1326.63 61.89 o 6 2 0 508.09 521.99 14.14 o 7 2 0 48.06 43.85 3.21 o 8 2 0 108.58 97.97 14.52 o 1 3 0 1254.37 1083.12 9.23 o 2 3 0 735.05 687.77 6.98 o 3 3 0 26.61 29.38 1.19 o 4 3 0 29.06 33.55 1.40 o 5 3 0 56.07 54.60 1.42 o 6 3 0 21.71 23.51 2.10 o 7 3 0 27.39 31.08 3.51 o 8 3 0 10.02 12.38 1.67 o 0 4 0 655.95 593.36 8.34 o 1 4 0 47.52 64.12 1.27 o 2 4 0 4103.77 4368.77 94.93 o 3 4 0 2205.86 2262.26 21.64 o 4 4 0 340.08 341.83 6.47 o 5 4 0 526.10 522.28 7.55 o 6 4 0 335.77 353.47 4.34 o 7 4 0 260.14 271.18 17.03 o 8 4 0 216.72 216.77 32.85 o 1 5 0 111.37 104.96 1.62 o 2 5 0 38.42 35.60 1.43 o 3 5 0 73.59 71.15 1.79 o 4 5 0 4.12 3.82 0.84 o 5 5 0 298.69 279.66 18.05 o 6 5 0 7.48 8.01 1.42 o 7 5 0 81.06 91.28 4.99 o 8 5 0 22.01 27.71 2.66 o 0 6 0 331.81 338.98 6.02 o 1 6 0 157.37 168.23 3.16 o 2 6 0 1162.05 1198.55 13.85 o 3 6 0 1509.65 1408.93 12.11 o 4 6 0 163.04 158.91 2.42 o 5 6 0 152.06 151.82 5.05 o 6 6 0 313.28 311.09 16.54 o 7 6 0 247.88 267.50 16.65 o 1 7 0 191.11 168.47 3.23 o 2 7 0 343.78 302.68 3.69 o 3 7 0 6.62 3.33 1.48 o 4 7 0 8.87 9.26 1.34 o 5 7 0 51.95 53.56 3.63 o 6 7 0 1.16 0.11 1.21 o 7 7 0 6.34 8.21 1.55 o 0 8 0 688.51 685.36 11.17 o 1 8 0 283.53 290.45 4.87 o 2 8 0 600.58 570.64 14.98 o 3 8 0 1202.00 1131.96 15.17 o 4 8 0 173.91 172.30 16.17 o 5 8 0 16.87 14.62 1.42 o 6 8 0 35.78 30.81 1.83 o 1 9 0 2.68 4.09 1.48 o 2 9 0 7.46 14.44 2.57 o 3 9 0 0.03 3.87 1.72 o 4 9 0 1.74 1.94 1.60 o 5 9 0 8.37 9.89 3.82 o 6 9 0 3.82 10.34 2.21 o 0 10 0 88.97 79.16 3.94 o 1 10 0 184.79 188.35 9.13 o 2 10 0 535.62 539.75 12.47 o 3 10 0 502.65 457.72 10.93 o 4 10 0 164.17 159.51 19.91 o 1 11 0 102.52 110.36 4.22 o 2 11 0 30.33 27.75 2.55 o 3 11 0 3.99 5.00 1.72 o -8 1 1 99.32 93.17 3.10 o -7 1 1 271.89 255.85 13.80 o -6 1 1 772.55 677.98 9.92 o -5 1 1 280.02 268.92 7.63 o -4 1 1 683.68 688.51 8.72 o -3 1 1 2287.24 2342.34 19.89 o -1 1 1 789.62 884.88 21.26 o 0 1 1 1883.07 1922.32 15.40 o 1 1 1 1755.70 1972.95 21.72 o 2 1 1 10809.33 10719.85 89.37 o 3 1 1 2008.28 2122.99 39.22 o 4 1 1 52.67 48.98 1.53 o 5 1 1 455.23 432.55 6.18 o 6 1 1 268.30 290.12 6.93 o 7 1 1 218.65 204.59 32.15 o 8 1 1 184.01 214.36 5.49 o -9 2 1 3.55 4.29 2.22 o -8 2 1 9.20 9.91 1.85 o -7 2 1 0.58 -0.50 3.94 o -6 2 1 0.26 0.37 1.16 o -5 2 1 346.35 312.11 8.58 o -4 2 1 71.06 61.14 2.33 o -3 2 1 654.35 655.90 11.48 o -2 2 1 7.19 6.02 0.60 o -1 2 1 659.33 603.81 18.46 o 0 2 1 787.38 748.99 5.82 o 1 2 1 2136.53 2022.73 15.13 o 2 2 1 561.75 538.87 4.94 o 3 2 1 34.09 39.94 1.16 o 4 2 1 367.06 338.85 6.64 o 5 2 1 455.96 394.21 3.97 o 6 2 1 2.87 3.79 1.60 o 7 2 1 29.21 27.61 6.19 o 8 2 1 1.84 2.14 2.24 o -9 3 1 220.22 235.12 5.66 o -8 3 1 183.28 184.84 24.07 o -7 3 1 0.45 1.67 1.62 o -6 3 1 108.17 107.94 2.73 o -5 3 1 831.20 796.97 45.56 o -4 3 1 2219.95 2196.25 24.55 o -3 3 1 4306.68 4464.92 41.38 o -2 3 1 1250.55 1374.17 16.16 o -1 3 1 404.23 528.93 10.33 o 0 3 1 549.88 675.99 5.93 o 1 3 1 881.28 1016.01 7.87 o 2 3 1 1550.41 1594.47 13.45 o 3 3 1 1000.83 1048.97 10.01 o 4 3 1 839.05 789.38 8.76 o 5 3 1 267.93 276.11 3.89 o 6 3 1 17.41 21.95 3.43 o 7 3 1 254.54 270.24 22.04 o 8 3 1 229.31 217.87 5.58 o -8 4 1 0.07 0.19 1.42 o -7 4 1 57.85 56.32 4.81 o -6 4 1 9.98 13.74 1.60 o -5 4 1 185.59 164.26 4.11 o -4 4 1 297.62 283.00 3.88 o -3 4 1 0.02 1.16 0.75 o -2 4 1 777.70 798.41 14.45 o -1 4 1 960.33 959.96 20.67 o 0 4 1 492.10 528.04 4.37 o 1 4 1 104.40 109.51 1.36 o 2 4 1 84.36 80.13 1.69 o 3 4 1 33.90 38.12 1.42 o 4 4 1 0.40 0.71 0.86 o 5 4 1 42.58 43.48 3.58 o 6 4 1 8.19 7.11 2.21 o 7 4 1 16.02 16.70 1.72 o 8 4 1 1.22 3.29 1.46 o -8 5 1 137.37 134.21 19.44 o -7 5 1 66.00 63.52 6.29 o -6 5 1 265.67 280.82 11.67 o -5 5 1 540.02 503.00 12.16 o -4 5 1 853.61 809.94 8.96 o -3 5 1 1547.19 1630.14 16.05 o -2 5 1 963.95 1049.49 20.98 o -1 5 1 2248.17 2329.76 53.48 o 0 5 1 2192.33 2115.66 26.48 o 1 5 1 411.32 431.30 5.67 o 2 5 1 190.85 211.31 3.43 o 3 5 1 42.92 53.06 2.43 o 4 5 1 327.23 324.88 3.23 o 5 5 1 487.06 502.96 7.97 o 6 5 1 173.60 166.30 6.52 o 7 5 1 204.36 220.05 4.89 o -8 6 1 7.61 8.40 1.43 o -7 6 1 26.99 26.87 2.26 o -6 6 1 48.56 55.93 2.86 o -5 6 1 48.84 51.49 1.89 o -4 6 1 0.02 -0.31 0.88 o -3 6 1 237.89 204.27 2.57 o -2 6 1 28.03 36.60 1.63 o -1 6 1 253.39 265.32 17.15 o 0 6 1 718.28 676.27 11.17 o 1 6 1 339.63 336.08 6.22 o 2 6 1 23.19 18.99 1.80 o 3 6 1 2.98 3.78 0.97 o 4 6 1 26.05 24.20 1.53 o 5 6 1 10.84 15.37 1.73 o 6 6 1 0.01 -1.17 1.21 o 7 6 1 25.95 31.77 2.95 o -7 7 1 416.37 418.41 48.34 o -6 7 1 619.13 655.16 33.42 o -5 7 1 43.97 48.90 1.86 o -4 7 1 55.80 60.22 3.49 o -3 7 1 340.91 313.43 3.89 o -2 7 1 370.07 360.59 4.44 o -1 7 1 1661.97 1625.55 40.89 o 0 7 1 1242.95 1222.00 30.44 o 1 7 1 250.37 244.04 3.18 o 2 7 1 552.50 479.11 4.58 o 3 7 1 152.05 142.22 3.15 o 4 7 1 83.76 85.98 2.26 o 5 7 1 624.66 646.46 25.17 o 6 7 1 330.54 365.39 10.31 o -7 8 1 10.87 14.91 2.19 o -6 8 1 9.10 11.08 1.46 o -5 8 1 83.26 80.47 2.60 o -4 8 1 178.46 170.78 4.26 o -3 8 1 11.45 9.39 2.02 o -2 8 1 421.89 405.27 10.25 o -1 8 1 111.73 97.78 4.43 o 0 8 1 15.82 13.77 1.69 o 1 8 1 129.84 113.82 2.89 o 2 8 1 2.44 1.67 1.22 o 3 8 1 80.38 68.66 2.43 o 4 8 1 0.50 0.58 1.32 o 5 8 1 4.05 3.99 1.41 o 6 8 1 13.62 15.68 1.43 o -6 9 1 306.06 318.08 26.52 o -5 9 1 52.22 57.51 4.00 o -4 9 1 15.47 9.83 1.93 o -3 9 1 133.14 131.69 3.97 o -2 9 1 282.97 279.01 7.97 o -1 9 1 671.65 659.56 14.73 o 0 9 1 354.30 343.01 6.36 o 1 9 1 86.64 96.44 8.20 o 2 9 1 360.82 358.39 5.21 o 3 9 1 453.47 453.13 7.39 o 4 9 1 408.56 434.90 19.39 o 5 9 1 326.93 356.93 13.82 o -5 10 1 12.55 17.75 1.66 o -4 10 1 21.36 25.21 2.80 o -3 10 1 5.19 6.46 2.19 o -2 10 1 57.52 52.99 3.44 o -1 10 1 0.58 0.19 1.72 o 0 10 1 129.19 117.45 7.27 o 1 10 1 105.09 102.87 5.63 o 2 10 1 40.57 44.83 4.82 o 3 10 1 73.63 75.88 9.51 o 4 10 1 6.29 6.97 1.47 o -3 11 1 27.38 23.40 2.28 o -2 11 1 177.40 184.06 5.51 o -1 11 1 443.93 438.18 10.02 o 0 11 1 337.95 312.82 7.73 o 1 11 1 68.35 67.68 2.53 o 2 11 1 19.56 15.95 2.21 o -9 0 2 25.49 21.46 2.62 o -8 0 2 173.81 171.93 5.59 o -7 0 2 1334.89 1282.99 23.77 o -6 0 2 1646.29 1471.47 20.33 o -5 0 2 450.34 463.15 7.57 o -4 0 2 172.87 194.32 2.95 o -3 0 2 2.56 7.93 0.75 o -2 0 2 3998.75 4141.89 43.22 o -1 0 2 18452.74 16866.86 272.61 o 1 0 2 2127.68 1789.85 19.09 o 2 0 2 531.83 618.79 7.74 o 3 0 2 1727.69 1713.15 23.38 o 4 0 2 2585.76 2453.76 52.36 o 5 0 2 645.00 656.39 14.63 o 6 0 2 12.67 12.08 2.11 o 7 0 2 196.89 222.34 5.77 o -9 1 2 0.36 4.85 1.68 o -8 1 2 15.25 17.35 2.06 o -7 1 2 10.96 5.10 1.83 o -6 1 2 59.24 56.34 3.48 o -5 1 2 2.08 -0.09 1.11 o -4 1 2 42.78 44.55 1.97 o -3 1 2 111.77 107.77 1.31 o -2 1 2 569.45 562.54 5.02 o -1 1 2 376.12 334.53 3.05 o 0 1 2 64.34 59.25 0.97 o 1 1 2 46.33 35.72 0.89 o 2 1 2 1517.91 1502.31 11.58 o 3 1 2 397.45 392.38 8.20 o 4 1 2 142.88 139.03 3.18 o 5 1 2 96.38 89.60 2.08 o 6 1 2 7.85 10.19 1.76 o 7 1 2 4.67 6.04 1.97 o -9 2 2 115.37 105.86 3.93 o -8 2 2 164.23 150.88 3.13 o -7 2 2 622.22 581.34 40.97 o -6 2 2 639.30 586.53 21.28 o -5 2 2 37.88 44.91 3.03 o -4 2 2 553.18 609.07 11.92 o -3 2 2 2215.85 2295.21 29.99 o -2 2 2 3998.55 4144.75 75.71 o -1 2 2 3754.45 3938.87 35.54 o 2 2 2 1426.01 1550.63 17.86 o 3 2 2 1771.88 1771.42 16.98 o 4 2 2 1473.70 1407.71 19.29 o 5 2 2 274.27 284.25 8.72 o 6 2 2 20.23 21.14 1.86 o 7 2 2 150.05 152.31 3.62 o -9 3 2 6.42 8.18 2.17 o -8 3 2 0.14 -1.52 1.52 o -7 3 2 7.51 8.99 1.46 o -6 3 2 7.74 8.29 1.16 o -5 3 2 34.94 38.88 1.60 o -4 3 2 24.97 27.74 1.23 o -3 3 2 68.55 75.90 1.62 o -2 3 2 120.18 123.14 3.81 o -1 3 2 197.47 162.56 3.12 o 0 3 2 192.38 173.45 1.97 o 1 3 2 29.26 26.40 1.24 o 2 3 2 618.86 629.93 6.57 o 3 3 2 338.24 336.24 4.19 o 4 3 2 12.02 13.02 1.18 o 5 3 2 42.50 44.95 2.63 o 6 3 2 5.41 8.09 2.18 o 7 3 2 0.52 2.34 1.43 o -9 4 2 215.88 206.79 5.13 o -8 4 2 107.38 102.91 6.58 o -7 4 2 97.42 97.50 7.79 o -6 4 2 120.41 127.01 4.62 o -5 4 2 3.49 6.21 1.18 o -4 4 2 727.34 772.26 8.35 o -3 4 2 3079.95 3136.16 42.11 o -2 4 2 1444.17 1546.00 29.60 o -1 4 2 603.43 635.27 21.93 o 0 4 2 1285.41 1288.98 12.31 o 1 4 2 3542.42 3648.24 33.11 o 2 4 2 1653.27 1648.62 25.99 o 3 4 2 244.46 258.38 5.01 o 4 4 2 250.80 250.95 4.34 o 5 4 2 127.00 131.02 2.63 o 6 4 2 123.43 121.95 2.83 o 7 4 2 118.55 114.28 3.14 o -8 5 2 29.89 31.71 2.60 o -7 5 2 7.58 6.16 1.39 o -6 5 2 130.22 120.42 7.53 o -5 5 2 0.05 0.37 1.02 o -4 5 2 73.99 75.55 1.71 o -3 5 2 7.34 6.44 0.98 o -2 5 2 128.42 119.11 4.65 o -1 5 2 0.06 -0.30 0.65 o 0 5 2 5.22 7.95 0.82 o 1 5 2 30.75 29.38 1.80 o 2 5 2 273.41 241.55 5.67 o 3 5 2 77.94 70.53 1.59 o 4 5 2 168.68 160.15 2.68 o 5 5 2 17.36 22.02 2.18 o 6 5 2 12.87 17.25 2.09 o 7 5 2 2.56 4.32 1.39 o -8 6 2 36.00 36.33 4.07 o -7 6 2 56.99 51.24 4.00 o -6 6 2 198.15 191.88 12.81 o -5 6 2 602.09 591.89 14.18 o -4 6 2 1182.65 1163.47 9.93 o -3 6 2 88.70 101.34 1.89 o -2 6 2 1.16 0.82 0.99 o -1 6 2 1275.59 1293.03 12.79 o 0 6 2 2519.28 2429.98 41.85 o 1 6 2 2604.19 2363.34 59.41 o 2 6 2 605.24 570.44 5.63 o 3 6 2 18.22 13.95 1.32 o 4 6 2 86.80 90.07 2.19 o 5 6 2 410.47 429.37 15.88 o 6 6 2 250.20 276.50 3.62 o -7 7 2 21.75 24.83 1.52 o -6 7 2 19.65 23.44 3.03 o -5 7 2 89.28 89.40 2.68 o -4 7 2 189.34 189.24 3.69 o -3 7 2 3.83 2.34 1.23 o -2 7 2 13.68 12.65 1.49 o -1 7 2 0.04 0.41 1.18 o 0 7 2 3.07 4.18 1.03 o 1 7 2 14.80 13.28 1.05 o 2 7 2 103.41 99.80 2.34 o 3 7 2 60.19 63.25 2.09 o 4 7 2 7.95 10.01 1.53 o 5 7 2 6.83 6.86 1.29 o 6 7 2 4.75 8.74 3.44 o -7 8 2 40.76 43.69 2.07 o -6 8 2 158.30 176.19 5.61 o -5 8 2 755.13 815.51 10.02 o -4 8 2 1365.46 1396.35 14.68 o -3 8 2 43.04 47.22 2.74 o -2 8 2 17.52 14.61 2.61 o -1 8 2 416.79 387.91 9.83 o 0 8 2 565.51 584.53 9.07 o 1 8 2 611.45 595.77 9.32 o 2 8 2 409.13 404.83 5.80 o 3 8 2 29.04 27.84 2.77 o 4 8 2 143.19 142.06 2.97 o 5 8 2 276.71 300.73 10.11 o -6 9 2 20.80 23.61 1.49 o -5 9 2 6.33 3.92 1.72 o -4 9 2 0.15 1.22 1.79 o -3 9 2 23.18 33.03 3.27 o -2 9 2 0.03 -0.57 1.95 o -1 9 2 11.61 12.77 2.29 o 0 9 2 0.11 -0.57 1.79 o 1 9 2 4.42 2.42 1.26 o 2 9 2 2.61 3.81 1.16 o 3 9 2 37.74 38.48 3.30 o 4 9 2 2.69 4.69 1.34 o -5 10 2 183.03 135.54 4.27 o -4 10 2 387.68 306.71 7.82 o -3 10 2 352.92 354.54 8.90 o -2 10 2 93.66 88.94 3.94 o -1 10 2 27.81 23.68 2.59 o 0 10 2 52.04 50.11 3.21 o 1 10 2 266.36 247.20 10.94 o 2 10 2 329.02 324.53 9.03 o 3 10 2 169.63 169.41 17.86 o -3 11 2 13.78 16.14 2.12 o -2 11 2 20.00 27.14 2.38 o -1 11 2 2.81 2.38 1.62 o 0 11 2 11.37 15.27 2.22 o 1 11 2 0.08 0.87 1.95 o -9 1 3 0.43 -1.52 1.52 o -8 1 3 80.98 75.37 2.78 o -7 1 3 629.76 573.49 24.66 o -6 1 3 525.70 488.60 7.93 o -5 1 3 942.64 925.47 64.19 o -4 1 3 1541.82 1582.77 13.63 o -3 1 3 422.10 545.74 6.76 o -2 1 3 2202.66 2499.80 21.07 o -1 1 3 2088.18 2138.56 17.41 o 0 1 3 1832.38 1962.68 19.83 o 1 1 3 3823.55 4037.13 32.54 o 2 1 3 158.20 186.89 4.25 o 3 1 3 152.05 129.47 3.61 o 4 1 3 215.17 211.82 3.23 o 5 1 3 411.67 437.52 6.72 o 6 1 3 459.82 489.73 5.61 o 7 1 3 217.28 233.60 13.43 o -9 2 3 1.66 4.86 1.67 o -8 2 3 22.74 22.92 2.06 o -7 2 3 0.00 -0.79 1.26 o -6 2 3 65.78 58.32 2.26 o -5 2 3 325.69 309.63 4.14 o -4 2 3 1954.83 2030.60 23.24 o -3 2 3 0.57 5.56 1.94 o -2 2 3 3345.11 3437.82 72.51 o -1 2 3 1073.32 1133.70 9.58 o 0 2 3 60.62 60.94 1.76 o 1 2 3 209.16 231.74 3.59 o 2 2 3 0.89 0.45 0.91 o 3 2 3 233.53 224.46 3.01 o 4 2 3 8.63 8.06 1.19 o 5 2 3 142.09 143.20 3.23 o 6 2 3 38.22 41.32 2.08 o 7 2 3 5.98 4.84 1.64 o -9 3 3 186.12 184.51 5.09 o -8 3 3 36.50 31.71 1.87 o -7 3 3 196.92 178.55 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