#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181035 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211536.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_2211536_Fobs loop_ _publ_author_name 'Zhao, Xiao-Hu' 'Chen, Xu-Dong' 'Du, Miao' _publ_section_title ; Di-\m-methoxo-bis{[bis(methoxycarbimido)aminato]copper(II)} ; _journal_coeditor_code NG2139 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3580 _journal_page_last m3581 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.309 _cell_angle_beta 92.020 _cell_angle_gamma 96.588 _cell_length_a 3.8897 _cell_length_b 7.6214 _cell_length_c 14.5196 _exptl_crystal_F_000 230.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file ng2139Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ng2139 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.53 _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 1273.89 1378.25 44.83 o 2 0 0 5.69 8.88 3.40 o 3 0 0 248.84 237.13 9.60 o 4 0 0 77.91 72.25 12.40 o -4 1 0 80.93 76.01 18.45 o -3 1 0 462.50 457.58 19.94 o -2 1 0 621.52 640.78 23.40 o -1 1 0 9.81 13.86 3.36 o 0 1 0 2686.54 3288.32 62.41 o 1 1 0 21471.46 23718.91 536.90 o 2 1 0 218.58 216.84 7.53 o 3 1 0 33.14 23.28 5.56 o 4 1 0 51.86 46.90 11.17 o -4 2 0 8.96 15.35 11.48 o -3 2 0 558.91 554.79 22.95 o -2 2 0 1332.27 1423.95 48.27 o -1 2 0 356.93 338.15 8.30 o 0 2 0 129.39 157.66 4.23 o 1 2 0 2254.63 2365.06 77.46 o 2 2 0 3334.39 3608.79 82.75 o 3 2 0 12.38 21.29 8.63 o 4 2 0 17.78 20.30 11.15 o -4 3 0 4.99 7.42 11.92 o -3 3 0 119.20 110.83 11.53 o -2 3 0 1918.86 2000.05 66.65 o -1 3 0 1610.10 1688.66 32.83 o 0 3 0 5.56 12.18 2.36 o 1 3 0 279.24 330.96 14.20 o 2 3 0 657.85 677.18 26.21 o 3 3 0 374.05 353.50 19.80 o 4 3 0 0.02 -13.98 11.68 o -4 4 0 9.91 7.59 11.92 o -3 4 0 61.19 67.68 10.74 o -2 4 0 544.59 490.47 28.53 o -1 4 0 2736.66 2836.29 76.31 o 0 4 0 917.39 965.98 20.04 o 1 4 0 99.18 115.23 8.94 o 2 4 0 106.86 143.49 12.76 o 3 4 0 99.22 90.84 13.55 o -4 5 0 46.75 33.49 11.77 o -3 5 0 20.40 9.25 9.13 o -2 5 0 182.47 179.69 9.56 o -1 5 0 844.36 782.69 23.05 o 0 5 0 1478.04 1556.96 31.03 o 1 5 0 201.42 222.12 13.77 o 2 5 0 83.84 82.94 11.12 o 3 5 0 21.96 18.04 13.57 o -3 6 0 88.07 89.07 13.43 o -2 6 0 10.78 14.44 6.49 o -1 6 0 226.09 202.23 10.62 o 0 6 0 481.29 492.02 15.75 o 1 6 0 385.52 413.37 14.81 o 2 6 0 26.33 28.54 12.13 o 3 6 0 25.47 41.18 15.69 o -3 7 0 212.32 215.77 12.11 o -2 7 0 72.27 80.19 8.71 o -1 7 0 0.01 -1.19 7.15 o 0 7 0 137.14 137.43 13.98 o 1 7 0 132.63 110.33 13.26 o 2 7 0 61.66 55.14 12.59 o -2 8 0 216.29 188.07 23.05 o -1 8 0 23.13 42.53 13.65 o 0 8 0 4.48 5.55 11.29 o 1 8 0 39.73 25.90 11.51 o -1 -8 1 27.77 13.43 12.71 o 0 -8 1 10.06 15.50 13.26 o 1 -8 1 14.05 0.31 12.40 o 2 -8 1 33.48 34.83 9.81 o -2 -7 1 15.96 8.22 13.12 o -1 -7 1 113.21 121.65 12.23 o 0 -7 1 94.33 96.23 12.95 o 1 -7 1 9.19 13.00 9.15 o 2 -7 1 1.13 -4.75 6.84 o 3 -7 1 28.91 34.77 9.35 o -3 -6 1 30.73 35.25 13.53 o -2 -6 1 48.91 39.88 10.76 o -1 -6 1 161.61 191.54 15.59 o 0 -6 1 388.51 387.72 13.85 o 1 -6 1 199.80 220.11 10.16 o 2 -6 1 2.67 8.67 4.86 o 3 -6 1 3.84 4.66 9.68 o -3 -5 1 36.65 39.26 12.35 o -2 -5 1 139.52 121.72 12.04 o -1 -5 1 204.00 213.21 12.78 o 0 -5 1 841.35 891.42 34.24 o 1 -5 1 699.86 725.04 15.82 o 2 -5 1 220.29 226.73 7.73 o 3 -5 1 0.09 9.35 8.96 o 4 -5 1 8.66 28.74 13.21 o -3 -4 1 31.81 31.33 12.45 o -2 -4 1 244.68 282.57 17.30 o -1 -4 1 412.07 405.01 17.80 o 0 -4 1 445.04 506.63 11.24 o 1 -4 1 1952.02 2063.74 40.28 o 2 -4 1 721.89 728.01 19.00 o 3 -4 1 106.18 123.57 12.37 o 4 -4 1 0.63 -5.33 10.19 o -4 -3 1 35.00 24.24 12.59 o -3 -3 1 7.52 18.09 9.54 o -2 -3 1 288.57 334.11 16.05 o -1 -3 1 1081.01 1215.71 41.45 o 0 -3 1 750.54 837.94 16.84 o 1 -3 1 330.55 377.79 8.49 o 2 -3 1 1541.61 1594.83 54.04 o 3 -3 1 330.91 308.52 16.60 o 4 -3 1 23.06 19.20 10.50 o -4 -2 1 1.84 -7.71 10.69 o -3 -2 1 143.24 150.84 12.76 o -2 -2 1 190.85 180.58 10.81 o -1 -2 1 1640.08 1784.90 58.94 o 0 -2 1 2817.79 3284.81 62.55 o 1 -2 1 597.29 566.10 14.09 o 2 -2 1 6.86 10.96 5.43 o 3 -2 1 578.14 629.44 25.76 o 4 -2 1 66.52 66.75 8.47 o -4 -1 1 30.08 38.63 12.78 o -3 -1 1 30.94 32.21 9.66 o -2 -1 1 439.93 487.26 13.14 o -1 -1 1 1142.13 1259.05 29.18 o 0 -1 1 6282.33 7149.70 135.48 o 1 -1 1 1943.66 1915.89 62.30 o 2 -1 1 135.85 153.50 9.13 o 3 -1 1 27.85 27.59 12.47 o 4 -1 1 123.81 107.11 8.76 o -4 0 1 85.35 68.60 11.60 o -3 0 1 216.53 217.31 9.31 o -2 0 1 154.03 168.04 9.23 o -1 0 1 500.72 609.62 20.54 o 1 0 1 7910.89 8865.82 200.51 o 2 0 1 471.46 459.64 12.53 o 3 0 1 4.36 -4.71 6.93 o 4 0 1 21.10 31.19 11.15 o -4 1 1 1.78 0.86 14.08 o -3 1 1 555.26 606.21 24.77 o -2 1 1 767.53 732.08 25.90 o -1 1 1 548.74 610.60 14.71 o 0 1 1 35.46 40.89 3.77 o 1 1 1 2286.88 2559.80 58.52 o 2 1 1 2666.37 2954.07 110.68 o 3 1 1 39.77 41.02 5.68 o 4 1 1 1.10 4.57 11.29 o -4 2 1 0.31 -16.00 10.67 o -3 2 1 73.73 80.08 10.24 o -2 2 1 2248.38 2307.83 75.92 o -1 2 1 981.04 939.10 22.21 o 0 2 1 508.14 593.74 11.96 o 1 2 1 79.63 73.27 3.71 o 2 2 1 787.67 803.06 20.12 o 3 2 1 530.29 536.63 23.83 o 4 2 1 0.65 -1.68 12.28 o -4 3 1 1.27 -2.23 11.15 o -3 3 1 7.88 0.82 7.62 o -2 3 1 411.28 360.83 10.64 o -1 3 1 4010.50 4048.49 77.42 o 0 3 1 514.46 539.34 11.29 o 1 3 1 43.06 34.05 6.15 o 2 3 1 91.16 96.51 9.61 o 3 3 1 130.55 104.66 12.83 o 4 3 1 74.00 48.94 12.95 o -4 4 1 60.61 50.89 12.59 o -3 4 1 0.77 -2.81 7.86 o -2 4 1 127.51 123.60 6.62 o -1 4 1 921.92 826.58 18.30 o 0 4 1 2479.60 2726.61 52.60 o 1 4 1 149.01 136.64 9.63 o 2 4 1 1.77 7.90 10.19 o 3 4 1 16.62 8.41 11.99 o -4 5 1 96.23 69.41 12.21 o -3 5 1 148.97 130.37 11.94 o -2 5 1 0.80 6.63 10.30 o -1 5 1 339.25 352.52 9.32 o 0 5 1 734.93 715.73 15.61 o 1 5 1 633.73 673.05 27.10 o 2 5 1 16.42 46.20 11.60 o 3 5 1 7.28 22.63 13.38 o -3 6 1 296.46 300.98 13.02 o -2 6 1 164.33 175.41 10.86 o -1 6 1 7.01 5.27 6.07 o 0 6 1 326.85 330.89 17.56 o 1 6 1 245.15 259.82 15.86 o 2 6 1 88.40 88.08 12.25 o -3 7 1 75.46 74.93 11.64 o -2 7 1 429.75 454.58 22.39 o -1 7 1 69.60 66.63 7.64 o 0 7 1 11.63 17.73 10.12 o 1 7 1 133.25 119.48 13.74 o 2 7 1 41.27 28.88 14.10 o -2 8 1 85.74 77.52 10.19 o -1 8 1 288.51 251.48 17.54 o 0 8 1 9.45 6.90 13.26 o 1 8 1 7.36 18.67 13.21 o 1 -9 2 0.15 4.73 14.49 o -1 -8 2 48.46 43.15 13.31 o 0 -8 2 68.36 88.39 14.56 o 1 -8 2 7.51 23.16 12.54 o 2 -8 2 5.16 -1.85 8.79 o -2 -7 2 1.66 0.67 12.81 o -1 -7 2 18.84 20.03 7.98 o 0 -7 2 155.95 160.19 12.28 o 1 -7 2 70.93 70.86 7.87 o 2 -7 2 0.46 -4.63 7.05 o 3 -7 2 9.94 11.63 10.91 o -3 -6 2 3.87 -2.79 12.76 o -2 -6 2 74.57 62.44 13.33 o -1 -6 2 0.69 -1.53 10.54 o 0 -6 2 137.48 136.98 10.19 o 1 -6 2 259.54 250.20 8.61 o 2 -6 2 43.66 44.40 5.40 o 3 -6 2 8.71 10.67 9.75 o -3 -5 2 22.37 25.61 13.82 o -2 -5 2 35.96 44.57 11.51 o -1 -5 2 197.66 219.17 14.25 o 0 -5 2 26.38 17.25 5.88 o 1 -5 2 427.16 430.61 10.66 o 2 -5 2 233.23 245.50 7.92 o 3 -5 2 19.18 26.53 9.63 o 4 -5 2 10.84 -11.68 12.47 o -3 -4 2 8.70 1.61 12.01 o -2 -4 2 100.65 104.71 10.62 o -1 -4 2 125.18 129.33 9.78 o 0 -4 2 230.61 224.81 9.03 o 1 -4 2 70.29 64.02 4.00 o 2 -4 2 579.50 547.51 12.59 o 3 -4 2 137.71 149.04 13.17 o 4 -4 2 5.36 0.79 12.25 o -4 -3 2 0.18 -0.79 12.04 o -3 -3 2 54.92 35.92 11.20 o -2 -3 2 140.13 161.94 10.79 o -1 -3 2 119.63 127.94 8.53 o 0 -3 2 453.08 450.42 11.00 o 1 -3 2 137.93 127.21 4.27 o 2 -3 2 41.95 44.91 7.14 o 3 -3 2 309.35 284.26 16.07 o 4 -3 2 43.16 64.17 11.48 o -4 -2 2 4.35 10.93 11.36 o -3 -2 2 0.65 6.63 8.43 o -2 -2 2 164.50 172.85 10.86 o -1 -2 2 1001.19 1041.52 35.29 o 0 -2 2 53.49 61.99 2.68 o 1 -2 2 783.36 731.57 14.70 o 2 -2 2 30.56 32.22 6.10 o 3 -2 2 21.01 25.71 8.43 o 4 -2 2 90.34 97.87 9.19 o -4 -1 2 54.95 51.30 13.57 o -3 -1 2 49.04 35.69 6.30 o -2 -1 2 41.93 50.10 5.53 o -1 -1 2 446.68 484.93 11.94 o 0 -1 2 2629.99 2456.04 90.84 o 1 -1 2 68.10 81.33 6.72 o 2 -1 2 315.12 309.27 13.38 o 3 -1 2 0.96 7.41 7.20 o 4 -1 2 7.33 3.34 7.05 o -4 0 2 21.26 13.50 10.62 o -3 0 2 363.26 377.31 12.47 o -2 0 2 182.33 213.45 10.21 o -1 0 2 686.18 782.71 25.97 o 0 0 2 99.97 99.76 3.24 o 1 0 2 2501.25 2810.97 64.18 o 2 0 2 57.66 58.71 4.35 o 3 0 2 73.71 71.45 5.97 o 4 0 2 0.06 0.72 10.45 o -4 1 2 1.46 0.64 7.79 o -3 1 2 209.35 208.38 12.59 o -2 1 2 1524.58 1526.81 50.82 o -1 1 2 421.41 408.27 10.21 o 0 1 2 878.73 1006.95 41.22 o 1 1 2 37.50 35.98 2.90 o 2 1 2 881.81 939.39 23.04 o 3 1 2 45.92 59.19 6.18 o 4 1 2 7.08 -1.47 10.86 o -4 2 2 3.07 2.38 9.51 o -3 2 2 0.14 8.53 6.92 o -2 2 2 959.01 892.20 31.16 o -1 2 2 3589.85 3613.13 82.51 o 0 2 2 405.98 393.18 9.98 o 1 2 2 254.46 276.46 10.39 o 2 2 2 83.17 95.96 5.55 o 3 2 2 152.44 147.71 12.54 o 4 2 2 12.95 -10.02 11.89 o -4 3 2 40.81 34.89 11.80 o -3 3 2 0.39 1.25 7.21 o -2 3 2 20.12 20.86 8.93 o -1 3 2 1494.98 1474.86 34.76 o 0 3 2 2544.93 2716.44 52.05 o 1 3 2 108.74 106.69 4.92 o 2 3 2 65.37 64.94 8.94 o 3 3 2 31.75 19.58 9.73 o 4 3 2 16.58 -2.74 13.70 o -4 4 2 49.77 51.03 11.36 o -3 4 2 108.09 116.98 10.57 o -2 4 2 59.91 53.83 5.27 o -1 4 2 171.12 140.74 5.15 o 0 4 2 1184.68 1293.15 36.99 o 1 4 2 758.02 732.75 18.29 o 2 4 2 11.10 -0.31 8.72 o 3 4 2 10.72 8.82 10.69 o -4 5 2 120.54 109.58 13.45 o -3 5 2 130.92 143.29 13.07 o -2 5 2 140.16 147.41 7.86 o -1 5 2 218.17 221.06 8.90 o 0 5 2 245.60 261.52 9.49 o 1 5 2 368.93 350.38 17.64 o 2 5 2 127.14 130.70 13.31 o 3 5 2 0.10 5.67 11.92 o -3 6 2 370.66 357.01 19.00 o -2 6 2 203.97 205.94 18.85 o -1 6 2 82.35 70.95 6.98 o 0 6 2 213.27 216.00 14.10 o 1 6 2 130.75 121.09 11.58 o 2 6 2 47.47 24.24 10.93 o -3 7 2 46.74 67.59 10.25 o -2 7 2 518.00 496.40 17.07 o -1 7 2 160.03 157.74 9.33 o 0 7 2 15.26 33.49 10.62 o 1 7 2 108.31 68.74 12.57 o 2 7 2 34.22 42.09 12.85 o -2 8 2 98.68 92.70 17.41 o -1 8 2 332.68 317.94 20.16 o 0 8 2 66.55 59.23 14.56 o 1 8 2 0.54 -5.93 11.36 o 0 -9 3 125.04 147.02 17.80 o 1 -9 3 39.26 47.96 16.67 o -1 -8 3 2.09 9.56 12.45 o 0 -8 3 176.99 155.23 16.77 o 1 -8 3 211.83 230.17 17.68 o 2 -8 3 19.44 21.08 9.81 o -2 -7 3 33.63 15.93 11.77 o -1 -7 3 2.44 8.57 7.25 o 0 -7 3 15.16 16.28 7.99 o 1 -7 3 343.64 330.32 11.85 o 2 -7 3 174.30 190.95 8.26 o 3 -7 3 1.14 -10.36 12.30 o -3 -6 3 15.65 25.42 13.17 o -2 -6 3 29.76 21.72 11.94 o -1 -6 3 99.91 122.28 9.84 o 0 -6 3 38.61 35.14 7.05 o 1 -6 3 34.64 27.68 4.97 o 2 -6 3 335.48 320.76 10.07 o 3 -6 3 73.69 79.58 11.70 o -3 -5 3 11.45 11.36 11.89 o -2 -5 3 172.01 191.63 14.78 o -1 -5 3 82.55 92.00 10.19 o 0 -5 3 149.10 160.98 5.91 o 1 -5 3 293.38 283.40 8.34 o 2 -5 3 39.99 42.17 4.73 o 3 -5 3 163.30 183.25 13.72 o 4 -5 3 15.50 -4.11 13.12 o -3 -4 3 0.06 -2.84 10.21 o -2 -4 3 85.85 96.25 11.36 o -1 -4 3 838.60 877.23 31.67 o 0 -4 3 40.17 35.37 3.51 o 1 -4 3 54.36 51.43 3.83 o 2 -4 3 431.49 409.74 10.22 o 3 -4 3 29.89 26.77 9.35 o 4 -4 3 49.95 52.67 11.99 o -4 -3 3 3.97 14.44 12.95 o -3 -3 3 81.79 77.27 12.40 o -2 -3 3 11.42 26.31 8.39 o -1 -3 3 416.64 400.88 15.93 o 0 -3 3 1632.12 1731.23 33.63 o 1 -3 3 16.01 6.82 2.53 o 2 -3 3 0.07 0.02 6.26 o 3 -3 3 215.46 240.22 14.66 o 4 -3 3 10.93 4.71 10.40 o -4 -2 3 30.46 22.44 14.10 o -3 -2 3 31.82 48.89 10.93 o -2 -2 3 238.27 276.45 14.30 o -1 -2 3 149.17 151.49 8.31 o 0 -2 3 1407.60 1456.92 28.15 o 1 -2 3 1185.73 1056.75 25.98 o 2 -2 3 34.43 53.84 6.78 o 3 -2 3 5.97 6.25 9.06 o 4 -2 3 51.08 51.33 8.18 o -4 -1 3 19.48 8.41 11.77 o -3 -1 3 190.51 200.10 9.32 o -2 -1 3 101.21 113.89 5.51 o -1 -1 3 213.94 199.53 5.68 o 0 -1 3 163.80 152.59 5.95 o 1 -1 3 1384.84 1303.87 31.56 o 2 -1 3 396.68 331.79 10.10 o 3 -1 3 20.64 28.30 5.38 o 4 -1 3 3.57 4.43 7.21 o -4 0 3 0.17 0.74 12.66 o -3 0 3 145.13 159.75 11.17 o -2 0 3 701.19 764.69 26.55 o -1 0 3 167.08 158.19 6.61 o 0 0 3 24.43 23.91 1.50 o 1 0 3 217.79 213.84 6.32 o 2 0 3 621.45 602.94 15.60 o 3 0 3 60.27 47.59 5.94 o 4 0 3 7.01 7.95 10.50 o -4 1 3 9.36 -0.70 11.63 o -3 1 3 16.57 11.32 7.59 o -2 1 3 722.51 742.18 26.21 o -1 1 3 1238.75 1217.60 28.39 o 0 1 3 162.12 169.66 5.22 o 1 1 3 268.17 322.37 8.77 o 2 1 3 138.50 160.18 6.58 o 3 1 3 151.59 158.54 7.76 o 4 1 3 3.54 4.40 11.22 o -4 2 3 64.27 61.24 12.06 o -3 2 3 17.53 18.64 7.90 o -2 2 3 254.53 231.42 11.51 o -1 2 3 1816.08 1689.07 39.25 o 0 2 3 1616.15 1585.70 36.76 o 1 2 3 55.74 58.56 3.67 o 2 2 3 173.63 209.68 8.38 o 3 2 3 32.93 32.24 8.94 o 4 2 3 17.52 17.90 12.69 o -4 3 3 144.24 154.15 14.66 o -3 3 3 182.20 164.60 11.27 o -2 3 3 0.30 1.87 3.51 o -1 3 3 812.01 849.05 20.87 o 0 3 3 1715.54 1788.21 41.62 o 1 3 3 786.13 770.94 19.04 o 2 3 3 1.96 5.93 9.25 o 3 3 3 51.77 39.14 9.99 o -4 4 3 34.82 27.61 11.94 o -3 4 3 386.26 345.43 17.11 o -2 4 3 261.76 248.92 9.11 o -1 4 3 83.28 98.54 5.48 o 0 4 3 768.54 807.79 20.23 o 1 4 3 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