#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:50 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181037 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211753.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_2211753_Fobs loop_ _publ_author_name 'Harrison, William T. A.' 'Slawin, Alexandra M. Z.' 'Sharma, Raj Pal' 'Sharma, Bhavna' 'Bhama, Shekar' _publ_section_title ; Diaquabis(ethylenediamine)copper(II) bis(4-nitrobenzoate) ; _journal_coeditor_code CF2072 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m178 _journal_page_last m180 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.480 _cell_angle_beta 98.430 _cell_angle_gamma 114.260 _cell_length_a 6.0019 _cell_length_b 7.1230 _cell_length_c 15.3700 _exptl_crystal_F_000 287.00 _reflns_d_resolution_high 0.8305 _cod_data_source_file cf2072Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PRS08 SECOND CELL ALEX DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.26 _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 2 0 0 2288.42 2475.51 17.55 o 3 0 0 119.69 96.50 10.44 o 4 0 0 2683.28 2774.91 26.70 o 5 0 0 2349.65 2516.61 28.71 o 6 0 0 112.02 99.80 25.57 o -6 1 0 69.17 61.03 14.13 o -5 1 0 43.05 42.18 4.36 o -4 1 0 48.20 45.43 6.35 o -3 1 0 194.30 170.73 2.59 o -2 1 0 425.81 413.91 4.08 o -1 1 0 391.56 336.52 2.84 o 0 1 0 77.56 58.08 0.97 o 1 1 0 405.41 388.16 3.24 o 2 1 0 536.85 468.49 4.43 o 3 1 0 24.51 18.07 2.26 o 4 1 0 49.48 45.45 8.91 o 5 1 0 2.16 1.15 1.70 o 6 1 0 132.77 137.10 12.58 o -6 2 0 189.11 200.12 10.97 o -5 2 0 1.24 -0.49 2.56 o -4 2 0 55.57 60.20 4.51 o -3 2 0 167.21 145.84 2.61 o -2 2 0 2248.05 2158.64 12.16 o -1 2 0 1418.29 1358.14 10.24 o 0 2 0 1.48 0.02 1.70 o 1 2 0 25.98 20.54 1.45 o 2 2 0 419.13 386.29 5.55 o 3 2 0 326.96 327.16 6.38 o 4 2 0 79.71 78.99 7.33 o 5 2 0 31.94 31.61 8.76 o -7 3 0 80.15 76.86 8.86 o -6 3 0 220.31 220.72 12.17 o -5 3 0 104.99 106.13 3.06 o -4 3 0 78.18 65.80 2.44 o -3 3 0 414.82 422.62 4.92 o -2 3 0 1231.48 1372.62 8.46 o -1 3 0 626.83 572.97 3.59 o 0 3 0 1.73 2.22 0.54 o 1 3 0 214.38 186.57 3.90 o 2 3 0 688.97 683.32 7.78 o 3 3 0 226.25 237.72 8.14 o 4 3 0 1.48 0.81 1.91 o -7 4 0 80.91 63.97 19.21 o -6 4 0 76.94 76.98 6.61 o -5 4 0 120.17 122.83 11.17 o -4 4 0 247.75 263.20 4.04 o -3 4 0 426.21 450.10 6.15 o -2 4 0 664.57 678.63 4.71 o -1 4 0 689.14 760.48 9.33 o 0 4 0 690.81 707.68 6.90 o 1 4 0 347.94 365.23 6.94 o 2 4 0 111.00 113.02 5.08 o 3 4 0 92.44 94.98 9.88 o 4 4 0 162.01 181.35 8.17 o -7 5 0 112.26 90.25 15.22 o -6 5 0 14.12 18.82 4.81 o -5 5 0 134.65 131.14 11.99 o -4 5 0 817.55 881.56 10.62 o -3 5 0 879.29 929.81 6.47 o -2 5 0 145.37 152.95 6.17 o -1 5 0 75.31 82.38 10.89 o 0 5 0 642.36 651.12 10.09 o 1 5 0 668.94 699.52 10.07 o 2 5 0 81.80 69.87 10.64 o 3 5 0 1.04 0.42 1.75 o -6 6 0 46.06 38.90 11.04 o -5 6 0 2.37 6.14 1.17 o -4 6 0 5.41 4.14 0.97 o 0 6 0 4.63 2.82 0.51 o 1 6 0 5.06 5.44 1.48 o -1 -6 1 106.81 96.34 11.25 o 0 -6 1 284.86 258.61 3.61 o 1 -6 1 386.11 410.50 19.42 o 2 -6 1 459.65 534.82 17.48 o 3 -6 1 487.17 488.83 12.64 o 4 -6 1 216.80 212.55 5.73 o 5 -6 1 50.52 37.52 9.81 o 6 -6 1 27.82 26.46 9.13 o -3 -5 1 32.34 19.94 4.30 o -2 -5 1 32.78 26.12 5.21 o -1 -5 1 564.94 562.42 5.92 o 0 -5 1 275.32 272.64 3.40 o 1 -5 1 36.78 39.42 5.29 o 2 -5 1 6.50 6.94 1.10 o 3 -5 1 682.51 746.13 4.87 o 4 -5 1 622.07 608.61 6.83 o 5 -5 1 8.88 9.37 1.56 o 6 -5 1 28.32 16.29 4.60 o -4 -4 1 114.31 95.19 19.22 o -3 -4 1 66.08 63.94 14.50 o -2 -4 1 58.78 59.94 5.78 o -1 -4 1 211.23 211.67 6.40 o 0 -4 1 419.09 429.82 4.88 o 1 -4 1 555.45 558.84 8.35 o 2 -4 1 718.33 742.02 4.30 o 3 -4 1 350.95 367.90 4.54 o 4 -4 1 71.56 72.82 4.03 o 5 -4 1 11.12 11.84 1.46 o 6 -4 1 52.91 54.79 7.14 o 7 -4 1 166.59 134.71 24.28 o -5 -3 1 14.50 17.79 4.54 o -4 -3 1 55.06 40.74 9.77 o -3 -3 1 5.55 3.76 1.18 o -2 -3 1 391.78 396.47 5.73 o -1 -3 1 310.58 312.81 5.04 o 0 -3 1 60.38 100.15 3.71 o 1 -3 1 13.26 11.81 2.34 o 2 -3 1 1407.74 1461.35 11.63 o 3 -3 1 563.67 592.93 6.25 o 4 -3 1 10.19 15.04 1.84 o 5 -3 1 46.20 38.97 6.14 o 6 -3 1 57.41 53.45 5.49 o 7 -3 1 191.96 205.78 10.25 o -5 -2 1 218.73 197.53 27.49 o -4 -2 1 1076.77 1141.39 19.23 o -3 -2 1 1065.67 1162.02 24.87 o -2 -2 1 67.08 45.70 2.33 o -1 -2 1 10.73 8.40 0.93 o 0 -2 1 9266.23 9093.29 59.71 o 2 -2 1 2756.78 2790.65 17.87 o 3 -2 1 131.11 192.80 4.87 o 4 -2 1 52.72 51.46 4.64 o 5 -2 1 1753.90 1880.77 25.18 o 6 -2 1 1278.77 1352.53 21.98 o -6 -1 1 66.83 53.78 17.22 o -5 -1 1 172.28 166.83 10.82 o -4 -1 1 213.80 207.04 7.74 o -3 -1 1 176.45 157.44 2.76 o -2 -1 1 352.07 309.54 3.83 o -1 -1 1 530.62 515.75 4.27 o 0 -1 1 633.10 539.40 3.35 o 1 -1 1 395.95 361.68 4.37 o 2 -1 1 419.36 402.31 4.15 o 3 -1 1 341.00 304.16 5.45 o 4 -1 1 20.85 19.50 2.09 o 5 -1 1 4.49 -2.63 2.63 o 6 -1 1 22.60 24.93 5.64 o -6 0 1 19.15 20.01 6.00 o -5 0 1 10.65 15.51 4.93 o -4 0 1 64.66 61.96 6.35 o -3 0 1 64.05 57.13 3.85 o -2 0 1 21.03 14.70 1.89 o -1 0 1 119.54 107.77 4.74 o 1 0 1 164.49 163.55 3.51 o 2 0 1 13.79 11.34 6.77 o 3 0 1 35.24 28.01 3.97 o 4 0 1 325.04 342.59 11.49 o 5 0 1 206.06 221.45 9.10 o 6 0 1 24.72 18.70 5.52 o -6 1 1 70.78 71.87 5.86 o -5 1 1 429.71 426.21 12.65 o -4 1 1 799.61 822.44 9.23 o -3 1 1 692.69 682.37 7.91 o -2 1 1 127.62 120.23 2.78 o -1 1 1 1304.48 1221.35 8.61 o 0 1 1 2143.23 2041.58 12.72 o 1 1 1 354.50 355.61 3.28 o 2 1 1 551.94 513.32 6.81 o 3 1 1 504.65 516.39 7.55 o 4 1 1 315.72 338.05 9.93 o 5 1 1 65.34 65.53 16.47 o -7 2 1 80.51 58.72 19.12 o -6 2 1 165.11 166.62 9.89 o -5 2 1 108.29 108.83 3.69 o -4 2 1 110.95 110.55 3.05 o -3 2 1 631.18 608.21 5.15 o -2 2 1 1842.22 1817.37 10.61 o -1 2 1 1068.52 968.20 6.97 o 0 2 1 60.68 52.83 1.74 o 1 2 1 273.70 255.53 5.97 o 2 2 1 786.74 785.08 10.75 o 3 2 1 495.71 506.56 7.86 o 4 2 1 123.54 117.21 19.35 o 5 2 1 63.73 51.93 17.10 o -7 3 1 218.23 189.64 26.42 o -6 3 1 454.47 477.28 13.28 o -5 3 1 367.29 381.96 8.77 o -4 3 1 186.35 204.28 5.73 o -3 3 1 490.58 526.39 5.71 o -2 3 1 1880.10 1930.51 11.23 o -1 3 1 1656.83 1607.04 7.57 o 0 3 1 498.56 456.01 5.34 o 1 3 1 396.58 399.04 5.71 o 2 3 1 590.20 632.65 6.57 o 3 3 1 395.56 416.82 10.76 o 4 3 1 107.54 86.94 22.48 o -7 4 1 11.23 12.12 3.39 o -6 4 1 114.02 113.12 6.46 o -5 4 1 229.17 210.92 6.25 o -4 4 1 64.69 56.50 5.45 o -3 4 1 1.21 1.90 0.81 o -2 4 1 73.54 74.19 3.00 o -1 4 1 307.53 324.49 2.92 o 0 4 1 123.35 113.21 2.67 o 1 4 1 4.71 3.07 1.19 o 2 4 1 28.58 22.16 2.50 o 3 4 1 131.80 118.60 21.74 o 4 4 1 80.81 60.34 15.80 o -7 5 1 91.30 71.67 15.74 o -6 5 1 144.53 137.65 14.57 o -5 5 1 216.39 208.24 18.05 o -4 5 1 329.88 345.06 9.67 o -3 5 1 216.73 216.69 3.03 o -2 5 1 33.95 32.65 1.35 o -1 5 1 63.66 64.96 1.35 o 0 5 1 453.73 459.30 5.89 o 1 5 1 565.08 556.39 9.58 o 2 5 1 150.17 153.12 10.46 o 3 5 1 23.18 20.12 5.39 o -6 6 1 82.14 57.14 16.94 o -5 6 1 203.70 198.18 7.13 o -4 6 1 303.36 304.24 3.58 o -3 6 1 125.41 122.57 4.40 o 0 6 1 208.35 210.38 4.07 o 1 6 1 309.69 307.01 10.25 o 0 -7 2 78.45 70.18 16.28 o 1 -7 2 181.00 177.01 16.95 o 2 -7 2 27.25 27.62 4.68 o 3 -7 2 1.49 5.22 3.16 o -2 -6 2 51.37 38.96 11.28 o -1 -6 2 81.00 72.60 3.61 o 0 -6 2 162.28 157.47 3.70 o 1 -6 2 223.16 235.78 10.16 o 2 -6 2 321.34 349.77 12.90 o 3 -6 2 326.37 375.46 19.93 o 4 -6 2 127.65 128.50 3.56 o 5 -6 2 31.11 24.14 4.96 o 6 -6 2 28.29 25.31 7.41 o -3 -5 2 41.09 22.22 6.80 o -2 -5 2 17.18 15.87 3.10 o -1 -5 2 517.26 545.97 5.42 o 0 -5 2 285.67 267.56 2.46 o 1 -5 2 97.18 88.40 10.86 o 2 -5 2 1.16 1.89 1.02 o 3 -5 2 773.56 768.59 4.62 o 4 -5 2 488.81 512.52 7.14 o 5 -5 2 16.32 10.24 1.63 o 6 -5 2 125.11 76.71 19.08 o -4 -4 2 253.43 249.76 10.17 o -3 -4 2 347.99 357.47 12.12 o -2 -4 2 224.63 228.93 5.11 o -1 -4 2 288.67 268.53 5.86 o 0 -4 2 1122.06 1227.42 9.22 o 1 -4 2 3109.13 3164.13 23.68 o 2 -4 2 1810.18 1942.72 18.64 o 3 -4 2 226.24 242.43 3.07 o 4 -4 2 196.36 185.85 4.13 o 5 -4 2 579.28 658.19 12.56 o 6 -4 2 716.01 725.64 22.74 o -5 -3 2 50.06 33.29 12.93 o -4 -3 2 364.47 351.25 20.97 o -3 -3 2 689.23 724.67 20.34 o -2 -3 2 405.29 402.12 6.30 o -1 -3 2 88.73 78.16 2.83 o 0 -3 2 172.00 158.55 2.94 o 1 -3 2 1147.58 1122.48 11.12 o 2 -3 2 1071.36 1150.96 5.50 o 3 -3 2 264.62 264.03 3.28 o 4 -3 2 33.08 46.42 7.14 o 5 -3 2 27.02 25.27 4.60 o 6 -3 2 106.76 102.06 12.85 o -5 -2 2 54.41 36.98 10.43 o -4 -2 2 148.99 137.66 3.92 o -3 -2 2 255.36 241.80 4.00 o -2 -2 2 1799.18 1903.72 22.41 o 0 -2 2 3990.06 3954.37 35.75 o 1 -2 2 827.94 887.43 6.55 o 2 -2 2 1422.40 1370.75 11.79 o 3 -2 2 733.22 737.91 7.51 o 4 -2 2 2.69 1.88 1.28 o 5 -2 2 4.28 6.08 1.87 o 6 -2 2 103.26 95.33 22.74 o -6 -1 2 52.40 37.47 12.31 o -5 -1 2 385.04 387.38 18.60 o -4 -1 2 671.23 690.41 6.30 o -3 -1 2 566.58 565.54 6.48 o -2 -1 2 571.86 523.87 7.30 o -1 -1 2 882.79 881.97 7.55 o 0 -1 2 2771.48 2644.24 21.65 o 1 -1 2 726.46 754.33 15.64 o 2 -1 2 181.73 169.03 3.95 o 3 -1 2 858.81 821.97 8.66 o 4 -1 2 961.93 937.69 15.50 o 5 -1 2 467.09 493.71 12.86 o 6 -1 2 39.87 38.09 8.72 o -6 0 2 26.06 27.02 4.37 o -5 0 2 271.75 266.29 12.49 o -4 0 2 637.68 626.39 5.73 o -3 0 2 492.71 486.88 7.38 o -2 0 2 162.73 143.56 3.90 o -1 0 2 634.83 622.53 6.60 o 0 0 2 1694.23 1511.75 7.82 o 1 0 2 387.85 380.89 12.25 o 2 0 2 81.34 79.29 5.48 o 3 0 2 376.30 361.94 7.90 o 4 0 2 659.16 655.34 12.81 o 5 0 2 274.57 262.73 18.63 o 6 0 2 29.99 28.12 6.66 o -6 1 2 218.95 216.59 18.26 o -5 1 2 453.78 457.29 11.68 o -4 1 2 855.36 851.88 10.44 o -3 1 2 881.85 896.04 8.42 o -2 1 2 726.89 678.58 7.56 o -1 1 2 887.59 915.76 6.75 o 0 1 2 1974.21 1947.67 12.75 o 1 1 2 1920.08 1857.40 13.36 o 2 1 2 640.20 636.91 9.19 o 3 1 2 377.69 391.02 6.63 o 4 1 2 430.44 440.29 11.17 o 5 1 2 299.57 301.89 19.95 o -7 2 2 46.44 34.17 10.76 o -6 2 2 53.72 50.59 10.04 o -5 2 2 89.83 89.07 8.45 o -4 2 2 243.48 222.02 3.76 o -3 2 2 432.70 396.61 6.78 o -2 2 2 179.10 168.49 2.86 o -1 2 2 11.10 16.05 1.44 o 0 2 2 100.14 102.29 2.10 o 1 2 2 39.32 31.60 2.25 o 2 2 2 399.84 345.64 4.99 o 3 2 2 314.33 310.44 8.56 o 4 2 2 69.06 66.61 6.32 o 5 2 2 2.33 2.42 1.79 o -7 3 2 22.47 17.13 4.94 o -6 3 2 387.66 397.63 12.05 o -5 3 2 563.69 563.21 7.54 o -4 3 2 108.34 103.62 3.54 o -3 3 2 19.69 18.56 1.98 o -2 3 2 305.82 298.26 3.31 o -1 3 2 535.60 514.95 4.08 o 0 3 2 166.44 149.61 3.50 o 1 3 2 172.57 169.67 3.27 o 2 3 2 491.89 514.69 6.56 o 3 3 2 441.67 457.82 11.42 o 4 3 2 128.42 107.33 23.45 o -7 4 2 2.09 2.66 2.74 o -6 4 2 29.06 27.00 7.29 o -5 4 2 690.35 709.70 8.84 o -4 4 2 1606.26 1682.46 12.46 o -3 4 2 311.85 334.83 4.33 o -2 4 2 109.21 127.73 1.75 o -1 4 2 1.53 2.01 0.29 o 0 4 2 745.33 818.80 15.15 o 2 4 2 306.44 312.07 7.80 o 3 4 2 72.36 69.79 13.34 o 4 4 2 56.44 42.84 11.15 o -7 5 2 122.25 118.65 8.80 o -6 5 2 369.30 373.88 16.22 o -5 5 2 204.53 190.60 11.23 o -4 5 2 30.02 42.71 5.03 o -3 5 2 79.34 67.20 3.11 o -2 5 2 311.11 323.54 6.53 o -1 5 2 302.76 297.10 2.59 o 0 5 2 95.30 93.85 4.18 o 1 5 2 114.80 125.20 11.64 o 2 5 2 266.23 296.38 8.51 o 3 5 2 183.64 154.21 20.39 o -6 6 2 123.24 116.50 10.44 o -5 6 2 105.03 111.58 13.35 o -4 6 2 167.10 154.21 4.46 o -3 6 2 194.04 173.73 2.94 o -2 6 2 80.77 79.67 1.65 o -1 6 2 29.10 29.17 2.08 o 0 6 2 150.98 150.66 5.00 o 1 -8 3 200.78 143.32 39.40 o 2 -8 3 113.43 71.33 20.86 o 3 -8 3 17.15 14.06 3.47 o -1 -7 3 7.02 8.49 3.43 o 0 -7 3 106.50 94.60 23.54 o 1 -7 3 183.29 184.51 30.01 o 2 -7 3 21.90 35.71 6.37 o 3 -7 3 2.82 2.62 1.39 o 4 -7 3 65.23 55.08 13.22 o -2 -6 3 197.08 202.27 13.28 o -1 -6 3 287.89 295.13 9.28 o 0 -6 3 250.91 270.07 26.25 o 1 -6 3 240.98 246.17 11.77 o 2 -6 3 362.29 360.33 14.48 o 3 -6 3 341.31 382.93 19.47 o 4 -6 3 230.13 238.31 3.71 o 5 -6 3 219.97 237.46 12.74 o 6 -6 3 241.66 273.39 12.82 o -3 -5 3 348.59 352.51 7.93 o -2 -5 3 358.89 363.88 9.66 o -1 -5 3 372.24 365.87 5.22 o 0 -5 3 322.46 354.19 2.27 o 1 -5 3 230.95 225.28 8.92 o 2 -5 3 283.74 287.90 8.34 o 3 -5 3 416.46 442.03 6.89 o 4 -5 3 359.30 357.35 5.88 o 5 -5 3 104.59 94.29 10.67 o 6 -5 3 35.97 25.38 8.05 o -4 -4 3 51.85 31.21 8.03 o -3 -4 3 28.47 26.25 4.22 o -2 -4 3 224.58 235.40 5.13 o -1 -4 3 761.24 795.12 8.30 o 0 -4 3 5.76 20.08 1.53 o 1 -4 3 1623.16 1704.97 15.25 o 2 -4 3 260.88 300.35 3.30 o 3 -4 3 460.95 478.03 4.89 o 4 -4 3 467.95 478.05 6.41 o 5 -4 3 1.21 2.47 2.19 o 6 -4 3 32.34 19.59 6.14 o -5 -3 3 79.75 57.90 16.88 o -4 -3 3 588.42 622.47 10.25 o -3 -3 3 819.99 856.55 8.77 o -2 -3 3 262.37 260.50 4.00 o -1 -3 3 67.50 65.38 4.68 o 0 -3 3 876.94 882.11 6.02 o 1 -3 3 2498.75 2528.74 13.18 o 2 -3 3 568.43 628.35 5.80 o 3 -3 3 56.37 52.14 3.69 o 4 -3 3 360.14 361.06 7.56 o 5 -3 3 956.57 989.89 15.95 o 6 -3 3 535.31 547.64 13.77 o -5 -2 3 50.26 40.60 10.49 o -4 -2 3 214.31 212.91 6.66 o -3 -2 3 836.61 855.37 7.58 o -2 -2 3 1307.96 1288.03 11.66 o -1 -2 3 222.69 209.49 3.22 o 0 -2 3 1.90 11.07 1.61 o 1 -2 3 291.82 266.07 3.01 o 2 -2 3 1233.56 1221.22 13.90 o 3 -2 3 806.42 796.98 7.97 o 4 -2 3 188.87 189.45 5.83 o 5 -2 3 135.67 128.09 11.76 o 6 -2 3 154.61 139.86 9.26 o -6 -1 3 270.77 261.55 11.23 o -5 -1 3 472.29 464.19 19.09 o -4 -1 3 296.66 285.14 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