#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:38:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181182 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/61/2226173.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_2226173_Fobs loop_ _publ_author_name 'Poto\N,N')bis(dicyanamido-\kN)copper(II) ; _journal_coeditor_code HY2310 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m719 _journal_page_last m720 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.316 _cell_angle_gamma 90.000 _cell_length_a 9.5484 _cell_length_b 16.6471 _cell_length_c 17.4906 _exptl_crystal_F_000 1388.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file hy2310Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu-4,7Cl-phen-dca2 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.95 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 5006.94 5155.33 30.04 o 4 0 0 6982.89 7465.03 35.46 o 6 0 0 642.83 546.93 11.63 o 8 0 0 4379.51 4469.59 39.55 o 10 0 0 5393.20 5692.44 96.47 o 2 1 0 2758.66 3288.06 20.98 o 3 1 0 888.78 963.93 7.67 o 4 1 0 220.82 197.92 6.13 o 5 1 0 874.01 894.01 10.24 o 6 1 0 2453.40 2557.11 13.96 o 7 1 0 86.05 76.65 7.08 o 8 1 0 1161.38 1188.21 19.23 o 9 1 0 749.90 845.57 41.62 o 10 1 0 174.65 228.11 21.95 o 11 1 0 17.78 24.85 30.08 o 1 2 0 2875.49 2621.37 170.99 o 2 2 0 12627.89 14648.82 39.79 o 3 2 0 95.21 69.14 4.98 o 4 2 0 6211.97 5801.82 26.90 o 5 2 0 5412.48 5541.53 35.54 o 6 2 0 2532.26 2360.56 15.02 o 7 2 0 206.48 193.80 8.66 o 8 2 0 1083.68 1078.40 17.99 o 9 2 0 11.62 15.90 18.28 o 10 2 0 1211.93 1167.35 28.86 o 11 2 0 200.51 196.61 31.88 o 1 3 0 1026.44 896.40 5.20 o 2 3 0 13589.42 14421.28 51.71 o 3 3 0 3391.00 3705.86 17.96 o 4 3 0 3917.60 4218.91 20.09 o 5 3 0 540.96 646.53 7.75 o 6 3 0 3189.83 3094.85 18.05 o 7 3 0 14.26 1.35 8.20 o 8 3 0 8281.87 8472.05 45.48 o 9 3 0 160.61 168.28 19.73 o 10 3 0 233.32 252.72 28.67 o 11 3 0 518.24 691.21 37.59 o 0 4 0 43781.27 50113.42 218.85 o 1 4 0 3832.38 4129.26 9.74 o 2 4 0 707.21 608.36 6.29 o 3 4 0 1082.79 1123.68 7.73 o 4 4 0 1683.41 1584.15 11.85 o 5 4 0 6433.84 6417.03 24.94 o 6 4 0 3923.67 3898.30 25.58 o 7 4 0 651.51 609.28 12.15 o 8 4 0 2580.05 2547.33 21.78 o 9 4 0 30.80 43.61 18.84 o 10 4 0 2685.44 2628.77 50.32 o 11 4 0 471.82 478.22 34.48 o 1 5 0 1792.36 2081.05 8.06 o 2 5 0 6000.36 6246.83 14.58 o 3 5 0 2245.39 2150.11 12.14 o 4 5 0 79.78 96.66 5.82 o 5 5 0 259.25 293.40 7.56 o 6 5 0 4008.12 4103.49 18.62 o 7 5 0 1572.99 1613.43 16.80 o 8 5 0 896.14 814.84 17.45 o 9 5 0 206.17 210.38 20.05 o 10 5 0 884.27 809.58 35.75 o 11 5 0 98.51 102.27 32.11 o 0 6 0 43971.28 48371.66 213.38 o 1 6 0 1653.10 1751.50 8.67 o 2 6 0 1779.62 1594.60 8.31 o 3 6 0 1793.12 1688.25 9.99 o 4 6 0 1757.93 1794.04 11.35 o 5 6 0 1504.45 1533.40 13.06 o 6 6 0 9388.28 9374.68 29.36 o 7 6 0 4011.40 3935.49 25.62 o 8 6 0 937.63 891.40 28.82 o 9 6 0 1498.88 1417.51 45.54 o 10 6 0 937.40 1034.50 38.11 o 11 6 0 74.78 118.54 29.41 o 1 7 0 1498.59 1463.30 10.35 o 2 7 0 1157.16 1166.19 10.39 o 3 7 0 2069.00 1742.79 13.12 o 4 7 0 2571.31 2766.25 13.72 o 5 7 0 2400.10 2506.97 15.06 o 6 7 0 754.45 778.79 11.85 o 7 7 0 846.00 805.38 15.60 o 8 7 0 1840.15 1814.02 28.96 o 9 7 0 52.15 55.19 18.50 o 10 7 0 2056.93 1967.36 45.34 o 0 8 0 14698.62 15185.48 76.93 o 1 8 0 1334.93 1277.63 8.57 o 2 8 0 16433.81 16968.86 37.60 o 3 8 0 51.86 57.14 5.18 o 4 8 0 3533.56 3411.44 15.29 o 5 8 0 9.04 11.71 6.20 o 6 8 0 977.69 1021.78 15.12 o 7 8 0 880.66 877.00 19.82 o 8 8 0 2330.26 2392.04 29.28 o 9 8 0 288.68 294.14 21.20 o 10 8 0 424.94 464.17 31.99 o 1 9 0 7715.31 7813.70 24.40 o 2 9 0 373.11 384.90 6.10 o 3 9 0 209.43 227.32 6.11 o 4 9 0 153.74 144.33 6.41 o 5 9 0 1.28 7.05 8.04 o 6 9 0 36.53 34.94 12.87 o 7 9 0 451.57 413.38 17.31 o 8 9 0 1872.93 1799.81 26.90 o 9 9 0 341.36 336.83 23.17 o 10 9 0 179.12 178.42 28.35 o 0 10 0 12622.83 12875.29 57.06 o 1 10 0 2499.84 2446.80 14.63 o 2 10 0 2788.08 2907.85 18.77 o 3 10 0 1947.37 1977.07 12.35 o 4 10 0 1659.97 1609.43 14.78 o 5 10 0 7390.63 7396.54 65.46 o 6 10 0 6188.08 6346.15 38.86 o 7 10 0 138.85 114.41 15.04 o 8 10 0 6.68 -2.21 15.61 o 9 10 0 972.67 985.35 36.33 o 10 10 0 106.73 83.08 26.82 o 1 11 0 1725.54 1787.58 19.03 o 2 11 0 885.15 892.96 8.25 o 3 11 0 182.22 137.09 6.17 o 4 11 0 0.99 -2.80 7.21 o 5 11 0 40.11 42.94 11.16 o 6 11 0 1207.62 1213.04 27.51 o 7 11 0 16.08 0.98 14.95 o 8 11 0 445.12 446.03 19.57 o 9 11 0 75.61 105.53 21.28 o 0 12 0 14774.90 14995.93 69.07 o 1 12 0 9.81 7.97 7.08 o 2 12 0 5000.74 4742.41 37.72 o 3 12 0 332.37 310.60 7.94 o 4 12 0 1000.49 1036.80 24.60 o 5 12 0 94.37 78.59 11.52 o 6 12 0 144.86 155.00 15.97 o 7 12 0 267.75 244.05 22.75 o 8 12 0 2446.61 2420.77 37.99 o 9 12 0 77.87 67.27 29.52 o 1 13 0 1290.53 1232.48 13.36 o 2 13 0 4650.24 4579.84 28.75 o 3 13 0 617.07 606.13 25.29 o 4 13 0 4159.67 4102.33 40.32 o 5 13 0 277.56 263.46 15.98 o 6 13 0 310.57 311.08 17.48 o 7 13 0 21.76 20.93 16.63 o 8 13 0 6.11 -5.75 20.16 o 9 13 0 19.08 -7.55 28.55 o 0 14 0 14.13 27.11 12.14 o 1 14 0 6.03 9.63 9.61 o 2 14 0 1708.74 1665.37 31.69 o 3 14 0 36.19 32.14 17.77 o 4 14 0 780.86 843.65 25.11 o 5 14 0 1406.03 1394.71 29.85 o 6 14 0 926.57 896.25 27.26 o 7 14 0 303.12 278.75 23.51 o 8 14 0 350.41 416.84 56.40 o 1 15 0 599.27 586.70 15.35 o 2 15 0 72.09 63.04 16.93 o 3 15 0 384.18 398.07 25.10 o 4 15 0 170.03 151.80 20.64 o 5 15 0 5.27 11.52 20.65 o 6 15 0 1015.13 929.37 30.90 o 7 15 0 35.77 35.95 23.45 o 0 16 0 276.14 288.49 26.78 o 1 16 0 1303.85 1297.67 25.96 o 2 16 0 947.47 933.85 23.99 o 3 16 0 63.22 53.89 18.08 o 4 16 0 2666.02 2839.80 41.35 o 5 16 0 69.72 60.73 22.48 o 6 16 0 3604.21 3856.06 54.63 o 7 16 0 1.24 14.79 29.42 o 1 17 0 5.74 14.80 18.10 o 2 17 0 19.43 12.93 18.08 o 3 17 0 66.98 41.73 20.91 o 4 17 0 340.02 338.05 24.65 o 5 17 0 397.50 415.18 26.59 o 6 17 0 62.50 60.39 30.00 o 0 18 0 121.89 161.24 28.92 o 1 18 0 5.63 24.38 19.34 o 2 18 0 1927.70 2040.85 37.56 o 3 18 0 737.24 772.50 29.03 o 4 18 0 223.26 223.72 25.15 o 5 18 0 821.28 861.27 82.73 o 1 19 0 65.61 53.18 21.00 o 2 19 0 405.08 404.54 23.76 o 3 19 0 177.44 191.52 25.36 o 4 19 0 664.15 633.42 49.30 o 0 20 0 157.57 185.56 32.11 o 1 20 0 591.10 648.05 26.35 o 2 20 0 337.62 366.51 24.76 o -11 0 1 379.95 403.54 46.21 o -9 0 1 3128.14 3165.41 70.25 o -7 0 1 9144.61 8739.73 152.43 o -5 0 1 2541.21 2515.53 26.77 o -3 0 1 1383.02 1897.78 26.99 o 3 0 1 11809.79 12306.99 48.49 o 5 0 1 37.96 53.64 8.30 o 7 0 1 1230.98 1139.88 16.65 o 9 0 1 102.43 163.21 36.37 o 11 0 1 657.11 673.29 52.55 o -11 1 1 13.49 50.63 29.84 o -10 1 1 146.82 147.18 23.84 o -9 1 1 159.98 194.53 57.29 o -8 1 1 462.24 399.03 16.86 o -7 1 1 3375.15 3239.25 24.97 o -6 1 1 2262.27 2347.81 24.52 o -5 1 1 1751.43 1496.87 16.10 o -4 1 1 2787.68 2752.93 11.38 o -3 1 1 1661.55 2096.02 11.59 o -2 1 1 1384.79 1067.99 7.67 o -1 1 1 16741.21 19433.72 188.36 o 1 1 1 10357.12 11496.38 87.32 o 2 1 1 9259.03 10569.00 41.33 o 3 1 1 15959.33 16829.24 50.12 o 4 1 1 396.46 302.38 6.64 o 5 1 1 4922.16 4551.46 29.99 o 6 1 1 215.93 184.46 7.12 o 7 1 1 40.04 37.08 7.20 o 8 1 1 474.02 492.11 13.30 o 9 1 1 450.51 502.21 35.16 o 10 1 1 10.37 4.40 26.06 o 11 1 1 3493.11 3509.05 60.13 o -11 2 1 2158.49 2212.06 51.65 o -10 2 1 20.48 41.15 19.77 o -9 2 1 157.46 173.90 30.05 o -8 2 1 309.15 323.14 14.16 o -7 2 1 3788.91 3827.71 20.06 o -6 2 1 1304.50 1326.95 15.95 o -5 2 1 16227.59 15522.25 71.76 o -4 2 1 112.46 118.69 4.48 o -3 2 1 3042.79 3147.80 17.16 o -2 2 1 856.18 1058.35 8.39 o -1 2 1 809.05 783.51 5.64 o 0 2 1 2.68 12.30 3.50 o 1 2 1 8.34 6.98 3.49 o 2 2 1 89.70 117.23 5.27 o 3 2 1 1530.67 1681.55 9.30 o 4 2 1 744.05 837.28 11.37 o 5 2 1 6507.38 6880.57 30.67 o 6 2 1 19.12 26.76 6.30 o 7 2 1 190.43 151.17 7.32 o 8 2 1 662.56 693.98 15.49 o 9 2 1 620.47 582.31 19.02 o 10 2 1 140.74 110.73 27.72 o 11 2 1 841.02 910.07 59.93 o -11 3 1 88.82 81.14 30.52 o -10 3 1 45.37 38.48 20.59 o -9 3 1 514.22 530.31 23.20 o -8 3 1 1168.35 1084.44 27.78 o -7 3 1 1271.61 1218.60 14.95 o -6 3 1 524.28 470.74 8.49 o -5 3 1 2938.32 2767.32 30.33 o -4 3 1 256.55 231.81 5.76 o -3 3 1 409.56 442.68 8.24 o -2 3 1 0.14 6.88 4.99 o -1 3 1 14294.75 15605.14 55.52 o 0 3 1 14477.01 16297.82 64.28 o 1 3 1 1827.84 1851.65 14.18 o 2 3 1 985.22 1263.27 8.05 o 3 3 1 11556.47 11591.75 19.46 o 4 3 1 8153.79 8108.84 44.12 o 5 3 1 2134.53 2347.65 18.18 o 6 3 1 796.74 792.61 11.16 o 7 3 1 786.73 819.86 11.54 o 8 3 1 28.15 31.44 11.74 o 9 3 1 755.50 766.74 24.64 o 10 3 1 36.83 32.62 47.64 o 11 3 1 4864.45 5324.06 71.74 o -11 4 1 60.46 82.98 30.35 o -10 4 1 57.60 73.15 21.03 o -9 4 1 4073.96 4012.25 72.60 o -8 4 1 1118.35 1157.15 20.44 o -7 4 1 11369.03 11306.51 59.96 o -6 4 1 3909.45 4005.42 19.53 o -5 4 1 6708.02 7241.91 24.55 o -4 4 1 0.09 -2.07 6.45 o -3 4 1 46.16 14.18 5.46 o -2 4 1 2121.28 2206.56 12.16 o -1 4 1 13104.55 14475.17 46.20 o 0 4 1 2302.75 2652.52 15.88 o 1 4 1 109.95 187.23 3.64 o 2 4 1 5791.53 6040.63 17.38 o 3 4 1 3352.19 3277.41 12.41 o 4 4 1 98.82 104.78 8.83 o 5 4 1 1785.43 1861.33 11.26 o 6 4 1 5294.79 5327.30 31.07 o 7 4 1 192.62 202.45 9.71 o 8 4 1 796.10 798.36 14.55 o 9 4 1 1081.35 1029.58 33.52 o 10 4 1 208.28 183.65 28.86 o 11 4 1 124.23 135.37 31.59 o -11 5 1 94.88 52.39 29.33 o -10 5 1 351.34 370.13 23.71 o -9 5 1 306.81 296.70 20.99 o -8 5 1 134.54 121.59 11.68 o -7 5 1 12581.70 12310.16 52.16 o -6 5 1 3598.65 3730.75 23.75 o -5 5 1 10857.07 10890.52 40.99 o -4 5 1 671.79 689.14 8.48 o -3 5 1 1123.20 1137.94 9.05 o -2 5 1 1141.00 951.27 7.93 o -1 5 1 4590.21 4666.34 17.24 o 0 5 1 9672.19 10691.13 36.92 o 1 5 1 2013.62 2439.32 7.97 o 2 5 1 259.41 318.18 4.47 o 3 5 1 10500.63 10355.16 30.04 o 4 5 1 318.08 254.61 5.64 o 5 5 1 23586.18 24946.35 66.51 o 6 5 1 228.99 250.08 7.43 o 7 5 1 971.17 999.17 21.89 o 8 5 1 235.33 215.74 16.62 o 9 5 1 963.36 924.48 29.42 o 10 5 1 466.13 386.63 30.98 o 11 5 1 2811.55 2682.43 60.03 o -11 6 1 237.80 193.95 30.87 o -10 6 1 86.96 97.96 21.32 o -9 6 1 380.56 363.22 21.98 o -8 6 1 969.20 958.30 18.08 o -7 6 1 2619.50 2620.04 21.57 o -6 6 1 4.78 7.16 7.62 o -5 6 1 18951.36 19912.69 88.96 o -4 6 1 579.21 526.48 8.56 o -3 6 1 14705.02 16037.91 47.79 o -2 6 1 931.33 929.52 7.55 o -1 6 1 64.01 74.12 4.92 o 0 6 1 1230.88 1164.64 10.92 o 1 6 1 1335.44 1334.84 6.62 o 2 6 1 557.84 497.40 5.30 o 3 6 1 3383.22 3237.78 16.36 o 4 6 1 1398.67 1377.40 9.11 o 5 6 1 47.32 50.49 5.70 o 6 6 1 223.81 264.09 7.48 o 7 6 1 406.18 369.95 10.97 o 8 6 1 78.80 98.20 16.38 o 9 6 1 3.72 11.82 22.69 o 10 6 1 73.66 78.22 27.77 o 11 6 1 621.49 617.19 36.18 o -11 7 1 1.81 27.83 29.42 o -10 7 1 166.90 168.37 27.93 o -9 7 1 9.28 5.55 18.71 o -8 7 1 22.57 13.96 14.98 o -7 7 1 491.03 495.89 14.08 o -6 7 1 79.69 89.13 8.70 o -5 7 1 842.79 711.12 9.77 o -4 7 1 3152.81 3016.31 27.31 o -3 7 1 8505.28 8495.71 21.92 o -2 7 1 909.88 1004.47 10.46 o -1 7 1 2291.02 2240.69 10.21 o 0 7 1 1.95 3.49 5.40 o 1 7 1 3274.92 2938.27 21.40 o 2 7 1 130.67 124.88 4.47 o 3 7 1 4167.42 4207.74 21.10 o 4 7 1 1.08 2.39 4.57 o 5 7 1 3470.02 3326.01 23.56 o 6 7 1 4295.30 4209.79 36.39 o 7 7 1 646.63 668.21 17.55 o 8 7 1 1.11 1.80 15.47 o 9 7 1 689.38 714.83 31.15 o 10 7 1 5.07 7.14 26.25 o -10 8 1 558.99 539.09 32.25 o -9 8 1 1612.38 1571.71 31.54 o -8 8 1 617.53 640.78 19.79 o -7 8 1 1172.10 1144.37 23.89 o -6 8 1 71.89 68.21 8.59 o -5 8 1 5131.03 5043.15 20.76 o -4 8 1 1702.32 1754.95 12.29 o -3 8 1 5644.98 6488.62 22.89 o -2 8 1 24.30 24.22 4.88 o -1 8 1 2490.04 2530.86 14.38 o 0 8 1 48.67 46.02 5.97 o 1 8 1 3437.86 3211.00 14.00 o 2 8 1 2900.13 2860.81 10.98 o 3 8 1 582.98 607.84 6.57 o 4 8 1 117.59 117.66 5.14 o 5 8 1 1175.46 1189.05 13.82 o 6 8 1 4588.88 4444.53 37.59 o 7 8 1 15.23 19.07 13.38 o 8 8 1 58.36 52.30 15.36 o 9 8 1 99.76 78.59 23.99 o 10 8 1 2.93 -20.59 25.38 o -10 9 1 287.98 263.13 29.37 o -9 9 1 54.95 59.13 22.10 o -8 9 1 901.83 927.78 22.26 o -7 9 1 1386.06 1290.63 22.45 o -6 9 1 306.85 292.66 12.08 o -5 9 1 933.22 849.47 10.66 o -4 9 1 23.29 16.12 6.21 o -3 9 1 1152.79 1261.36 9.92 o -2 9 1 2147.96 2021.73 11.47 o -1 9 1 1145.73 1020.84 10.08 o 0 9 1 3405.45 3456.26 15.70 o 1 9 1 13390.44 13778.39 45.63 o 2 9 1 678.05 573.58 6.38 o 3 9 1 7809.10 7089.40 28.07 o 4 9 1 518.88 496.37 7.00 o 5 9 1 2600.38 2593.09 19.11 o 6 9 1 2601.29 2623.62 26.05 o 7 9 1 133.59 109.74 14.46 o 8 9 1 359.24 380.90 18.13 o 9 9 1 118.30 79.85 23.74 o 10 9 1 67.33 66.27 33.50 o -10 10 1 78.14 60.72 23.03 o -9 10 1 616.71 662.24 23.08 o -8 10 1 160.29 199.29 17.58 o -7 10 1 1249.51 1272.16 23.13 o -6 10 1 229.89 242.85 15.44 o -5 10 1 265.83 276.15 19.59 o -4 10 1 1.64 0.29 6.01 o -3 10 1 5355.48 5095.98 21.56 o -2 10 1 9136.45 9633.51 25.74 o -1 10 1 4531.21 4737.19 24.98 o 0 10 1 25.38 24.72 6.84 o 1 10 1 162.77 151.67 6.85 o 2 10 1 337.62 321.71 5.66 o 3 10 1 2.57 5.41 4.68 o 4 10 1 2424.12 2332.03 19.83 o 5 10 1 668.14 680.79 16.10 o 6 10 1 163.42 141.81 14.01 o 7 10 1 14.81 23.56 14.27 o 8 10 1 413.97 413.88 22.49 o 9 10 1 13.56 14.06 20.51 o 10 10 1 0.74 -12.90 25.97 o -9 11 1 136.09 109.84 18.85 o -8 11 1 72.65 51.69 16.92 o -7 11 1 26.21 36.98 15.29 o -6 11 1 46.37 61.98 14.09 o -5 11 1 47.91 43.51 11.40 o -4 11 1 1495.29 1503.22 14.02 o -3 11 1 67.67 54.92 6.09 o -2 11 1 482.79 483.94 9.15 o -1 11 1 12729.38 12770.63 43.99 o 0 11 1 2933.78 2993.71 16.57 o 1 11 1 6282.44 6373.14 29.80 o 2 11 1 2398.39 2311.88 27.71 o 3 11 1 1565.79 1528.31 10.11 o 4 11 1 284.96 293.80 8.50 o 5 11 1 1828.85 1748.98 19.65 o 6 11 1 2706.75 2783.30 27.75 o 7 11 1 537.78 536.21 18.49 o 8 11 1 194.73 174.60 20.29 o 9 11 1 1046.07 1060.53 38.49 o -9 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