#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236877.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_2236877_Fobs loop_ _publ_author_name 'Lackov\'a, Katar\'ina' 'Poto\O,O')bis(1,10-phenanthroline-\k^2^N,N')copper(II) tricyanomethanide ; _journal_coeditor_code GK2531 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1553 _journal_page_last m1554 _journal_volume 68 _journal_year 2012 _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 103.997 _cell_angle_gamma 90.000 _cell_length_a 13.3011 _cell_length_b 10.1155 _cell_length_c 19.5597 _exptl_crystal_F_000 1172.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file gk2531Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_323-1m in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.59 _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 2 0 0 31264.53 33745.32 188.72 o 3 0 0 6664.95 6715.87 75.43 o 4 0 0 340.51 327.48 17.77 o 5 0 0 18.81 52.28 9.20 o 6 0 0 1175.14 1094.52 28.50 o 7 0 0 219.43 237.36 24.87 o 8 0 0 6008.72 5841.00 124.43 o 9 0 0 3794.65 3736.30 107.48 o 10 0 0 107.49 97.18 25.60 o 11 0 0 369.45 362.31 41.06 o 12 0 0 307.90 366.67 44.83 o 13 0 0 2075.10 2182.56 104.27 o 14 0 0 5.47 -7.36 21.97 o 15 0 0 113.23 118.86 36.46 o 16 0 0 25.40 6.62 24.99 o 2 1 0 4.62 9.43 2.80 o 3 1 0 7267.04 7007.52 37.87 o 4 1 0 1901.83 1824.99 22.75 o 5 1 0 2999.39 2744.13 35.49 o 6 1 0 909.45 834.56 22.27 o 7 1 0 4065.85 4012.17 70.94 o 8 1 0 1483.38 1295.07 43.91 o 9 1 0 6848.82 6770.69 128.76 o 10 1 0 1310.55 1306.78 49.03 o 11 1 0 14.80 15.12 14.75 o 12 1 0 4132.52 4158.99 95.73 o 13 1 0 2.22 -2.34 15.55 o 14 1 0 7.77 12.20 16.87 o 15 1 0 0.54 -3.44 22.86 o 16 1 0 189.15 228.37 30.80 o 0 2 0 22.93 19.66 5.92 o 1 2 0 3148.51 3095.97 27.72 o 2 2 0 315.11 230.41 6.33 o 3 2 0 8876.54 9271.82 61.25 o 4 2 0 2900.90 2728.28 23.31 o 5 2 0 6620.78 6662.05 48.70 o 6 2 0 7500.16 7409.54 93.21 o 7 2 0 3974.81 3912.31 70.28 o 8 2 0 775.66 723.50 35.91 o 9 2 0 1097.70 994.31 42.07 o 10 2 0 1576.51 1554.53 55.42 o 11 2 0 1815.20 1878.59 62.18 o 12 2 0 418.15 440.95 33.74 o 13 2 0 1014.68 966.92 51.03 o 14 2 0 334.29 303.45 32.05 o 15 2 0 1179.67 1220.55 62.33 o 16 2 0 5.79 5.62 19.15 o 1 3 0 2478.54 2543.49 24.08 o 2 3 0 730.69 734.31 15.25 o 3 3 0 3228.66 3180.00 25.69 o 4 3 0 613.86 519.77 13.41 o 5 3 0 7148.22 7180.62 47.47 o 6 3 0 2134.43 2183.68 31.30 o 7 3 0 2600.94 2688.71 37.87 o 8 3 0 3532.30 3364.39 43.53 o 9 3 0 1394.05 1303.22 27.72 o 10 3 0 2008.37 1947.62 83.67 o 11 3 0 140.42 113.27 20.58 o 12 3 0 3477.18 3610.63 123.13 o 13 3 0 356.89 388.91 34.89 o 14 3 0 2320.41 2357.95 81.38 o 15 3 0 51.51 42.67 45.39 o 0 4 0 4659.98 4246.48 53.85 o 1 4 0 127.58 160.20 7.75 o 2 4 0 1567.12 1337.15 22.49 o 3 4 0 6494.12 7009.12 75.53 o 4 4 0 3854.98 3845.14 49.65 o 5 4 0 931.30 975.73 26.10 o 6 4 0 558.88 464.88 14.34 o 7 4 0 498.39 471.41 23.66 o 8 4 0 2381.78 2402.38 39.68 o 9 4 0 1959.06 1900.04 73.58 o 10 4 0 796.68 794.72 41.48 o 11 4 0 1158.39 1157.05 51.04 o 12 4 0 26.36 20.47 16.74 o 13 4 0 1221.30 1191.69 75.98 o 14 4 0 4.31 39.08 17.96 o 15 4 0 622.81 769.53 50.99 o 1 5 0 6029.83 6073.69 49.68 o 2 5 0 131.37 114.78 8.01 o 3 5 0 5778.34 5782.09 66.69 o 4 5 0 4654.92 4857.19 50.01 o 5 5 0 2979.17 2993.10 59.67 o 6 5 0 1956.70 2084.56 53.67 o 7 5 0 704.93 680.05 33.46 o 8 5 0 831.08 858.43 38.89 o 9 5 0 700.83 676.80 37.48 o 10 5 0 61.32 61.80 16.37 o 11 5 0 25.30 13.57 22.63 o 12 5 0 530.11 565.71 39.30 o 13 5 0 18.83 20.31 29.42 o 14 5 0 423.07 452.35 37.92 o 0 6 0 8748.32 9309.16 95.17 o 1 6 0 262.93 289.04 11.56 o 2 6 0 2591.89 2430.60 35.18 o 3 6 0 545.46 493.65 14.76 o 4 6 0 6097.83 6074.07 69.21 o 5 6 0 159.38 161.64 30.77 o 6 6 0 1454.46 1397.52 71.61 o 7 6 0 1151.53 1093.80 67.45 o 8 6 0 69.00 38.90 23.43 o 9 6 0 53.57 60.48 17.45 o 10 6 0 14.33 18.13 25.34 o 11 6 0 23.96 -8.66 23.13 o 12 6 0 148.46 176.79 36.59 o 13 6 0 502.30 521.20 38.84 o 14 6 0 195.83 231.34 65.26 o 1 7 0 34.08 43.89 7.63 o 2 7 0 41.17 41.89 8.17 o 3 7 0 1555.55 1510.45 31.52 o 4 7 0 372.50 354.23 18.38 o 5 7 0 796.07 884.02 58.83 o 6 7 0 368.96 369.81 43.00 o 7 7 0 40.36 49.80 26.48 o 8 7 0 316.78 341.00 45.10 o 9 7 0 801.61 659.58 61.02 o 10 7 0 32.97 -18.98 33.05 o 11 7 0 128.13 89.34 30.82 o 12 7 0 344.35 367.15 28.58 o 13 7 0 31.59 27.84 46.75 o 0 8 0 3327.44 3430.07 68.53 o 1 8 0 491.38 461.44 16.78 o 2 8 0 265.12 261.01 21.23 o 3 8 0 167.84 157.90 12.75 o 4 8 0 4.15 28.14 23.52 o 5 8 0 129.70 161.67 35.24 o 6 8 0 330.43 358.54 25.26 o 7 8 0 73.47 92.12 23.23 o 8 8 0 1019.76 978.84 52.55 o 9 8 0 775.99 851.66 67.80 o 10 8 0 464.15 440.24 44.55 o 11 8 0 444.28 499.41 84.54 o 12 8 0 0.70 6.51 42.04 o 1 9 0 1509.52 1516.34 34.93 o 2 9 0 337.81 309.83 17.53 o 3 9 0 330.98 372.90 33.22 o 4 9 0 1696.97 1672.84 44.18 o 5 9 0 3.17 57.34 21.81 o 6 9 0 344.46 365.02 34.87 o 7 9 0 810.40 855.23 95.55 o 8 9 0 72.59 70.31 22.12 o 9 9 0 177.25 213.11 32.23 o 10 9 0 361.23 334.94 63.41 o 11 9 0 5.16 1.47 71.66 o 0 10 0 56.60 26.23 26.47 o 1 10 0 281.46 274.79 22.95 o 2 10 0 82.61 80.97 16.36 o 3 10 0 15.60 40.06 15.91 o 4 10 0 537.08 521.68 36.91 o 5 10 0 484.89 461.93 40.29 o 6 10 0 1.38 0.43 19.38 o 7 10 0 64.72 53.92 22.81 o 8 10 0 130.80 83.37 25.23 o 9 10 0 59.87 53.18 24.23 o 1 11 0 1.91 -19.14 22.85 o 2 11 0 186.36 154.91 27.24 o 3 11 0 166.19 162.51 29.99 o 4 11 0 29.69 19.61 46.37 o 5 11 0 10.71 -16.85 32.31 o 6 11 0 40.48 24.30 35.14 o 7 11 0 83.94 85.19 32.77 o 8 11 0 59.98 54.92 41.02 o 0 12 0 86.77 45.80 33.14 o 1 12 0 66.62 39.92 59.99 o 2 12 0 1.56 -8.67 40.44 o 3 12 0 71.77 67.86 38.83 o 4 12 0 53.21 5.31 36.66 o 5 12 0 10.78 6.82 33.83 o -16 1 1 27.71 6.91 17.51 o -15 1 1 159.59 132.49 24.44 o -14 1 1 518.67 479.22 37.45 o -13 1 1 158.26 191.28 24.63 o -12 1 1 904.72 877.88 45.20 o -11 1 1 1.65 11.34 12.55 o -10 1 1 859.51 853.22 33.00 o -9 1 1 910.45 986.86 48.55 o -8 1 1 757.09 734.24 34.72 o -7 1 1 453.62 435.88 24.28 o -6 1 1 2819.76 2859.28 38.78 o -5 1 1 257.04 262.53 11.81 o -4 1 1 1.48 14.10 5.34 o -3 1 1 9879.68 10027.21 44.85 o -2 1 1 948.45 939.15 10.20 o 1 1 1 167.44 264.64 13.02 o 2 1 1 2297.41 2267.08 22.02 o 3 1 1 8994.85 9117.09 51.37 o 4 1 1 354.13 360.87 11.38 o 5 1 1 233.95 236.59 12.01 o 6 1 1 34.68 65.87 10.17 o 7 1 1 0.67 -6.62 22.45 o 8 1 1 175.87 211.43 19.45 o 9 1 1 382.32 375.89 27.47 o 10 1 1 36.03 21.08 13.54 o 11 1 1 1748.58 1724.84 59.81 o 12 1 1 179.45 170.37 24.50 o 13 1 1 266.98 221.66 28.98 o 14 1 1 90.71 66.74 21.26 o 15 1 1 16.35 18.00 18.29 o -16 2 1 99.80 86.25 23.66 o -15 2 1 4.07 -7.49 16.80 o -14 2 1 1057.67 1081.63 55.48 o -13 2 1 176.67 186.30 33.21 o -12 2 1 70.35 69.87 15.08 o -11 2 1 470.32 432.56 32.00 o -10 2 1 72.02 80.98 21.01 o -9 2 1 40.32 9.48 31.38 o -8 2 1 48.67 38.48 14.78 o -7 2 1 990.31 1108.89 30.68 o -6 2 1 1129.50 1224.21 29.69 o -5 2 1 539.35 589.30 14.67 o -4 2 1 69.90 55.45 5.69 o -3 2 1 762.52 724.49 11.16 o -2 2 1 7908.60 7761.25 38.97 o -1 2 1 1996.82 2093.60 21.04 o 0 2 1 11522.90 10916.48 34.59 o 1 2 1 5056.03 5073.26 32.05 o 2 2 1 60.77 89.56 5.77 o 3 2 1 3040.37 2823.58 30.36 o 4 2 1 751.56 713.90 13.28 o 5 2 1 270.22 264.59 9.81 o 6 2 1 674.75 769.91 31.96 o 7 2 1 420.28 398.90 24.54 o 8 2 1 829.91 822.08 37.01 o 9 2 1 93.66 101.02 17.90 o 10 2 1 85.86 86.62 17.53 o 11 2 1 0.77 16.90 15.78 o 12 2 1 372.23 389.55 32.66 o 13 2 1 279.19 325.80 42.42 o 14 2 1 50.96 64.04 21.19 o 15 2 1 1.72 8.54 26.66 o -15 3 1 92.63 92.50 22.49 o -14 3 1 127.08 147.60 49.17 o -13 3 1 253.23 256.27 35.81 o -12 3 1 43.92 60.12 19.98 o -11 3 1 179.52 165.59 28.17 o -10 3 1 4.17 6.49 13.48 o -9 3 1 623.43 624.66 33.57 o -8 3 1 89.64 90.21 16.57 o -7 3 1 968.30 1005.25 20.37 o -6 3 1 155.43 169.30 8.86 o -5 3 1 14619.96 16240.19 65.55 o -4 3 1 29.51 28.65 4.44 o -3 3 1 1454.51 1590.90 23.01 o -2 3 1 2076.92 1981.72 21.75 o -1 3 1 752.83 669.84 13.57 o 0 3 1 46.95 44.75 5.42 o 1 3 1 90.52 163.80 7.74 o 2 3 1 298.15 253.35 9.91 o 3 3 1 784.36 808.24 15.12 o 4 3 1 34.27 68.89 7.52 o 5 3 1 1328.34 1490.37 28.11 o 6 3 1 11.63 0.81 6.52 o 7 3 1 416.62 416.40 25.65 o 8 3 1 997.85 1082.20 42.60 o 9 3 1 863.52 793.80 39.28 o 10 3 1 140.76 145.86 21.24 o 11 3 1 1541.37 1534.00 79.30 o 12 3 1 1.91 15.29 19.45 o 13 3 1 582.43 563.79 42.82 o 14 3 1 108.15 96.49 24.34 o 15 3 1 275.09 284.62 32.39 o -15 4 1 36.63 75.57 24.69 o -14 4 1 238.88 214.49 36.04 o -13 4 1 5.40 -17.27 17.56 o -12 4 1 207.41 202.50 24.47 o -11 4 1 4.19 -6.74 23.76 o -10 4 1 229.57 224.10 23.61 o -9 4 1 184.47 192.56 13.91 o -8 4 1 276.65 285.92 15.99 o -7 4 1 894.49 928.86 20.36 o -6 4 1 416.47 393.43 13.27 o -5 4 1 1105.17 1366.85 21.88 o -4 4 1 1.88 12.90 6.22 o -3 4 1 22.52 16.60 5.01 o -2 4 1 15.59 12.46 4.73 o -1 4 1 329.52 349.26 10.60 o 0 4 1 27.82 35.71 5.60 o 1 4 1 123.11 208.38 8.44 o 2 4 1 1063.57 1049.52 20.18 o 3 4 1 64.41 50.02 6.75 o 4 4 1 142.08 152.91 8.53 o 5 4 1 189.68 149.61 11.97 o 6 4 1 567.62 573.26 28.98 o 7 4 1 4014.74 4318.15 79.40 o 8 4 1 369.65 329.29 58.36 o 9 4 1 781.16 739.38 72.21 o 10 4 1 1016.39 1008.96 46.87 o 11 4 1 171.91 139.81 27.06 o 12 4 1 493.70 511.91 50.14 o 13 4 1 1.79 31.03 16.08 o 14 4 1 450.32 477.27 48.16 o 15 4 1 5.33 8.89 47.16 o -14 5 1 4.29 -3.17 20.34 o -13 5 1 355.99 257.11 50.98 o -12 5 1 5.15 -16.28 16.28 o -11 5 1 457.47 457.19 66.55 o -10 5 1 206.12 175.37 30.81 o -9 5 1 339.46 399.29 20.14 o -8 5 1 450.83 445.55 20.76 o -7 5 1 238.53 259.72 14.54 o -6 5 1 2198.91 2219.24 36.71 o -5 5 1 96.21 147.60 16.59 o -4 5 1 609.88 600.97 25.53 o -3 5 1 263.30 330.60 13.44 o -2 5 1 3345.95 3443.10 35.66 o -1 5 1 3329.28 3389.45 40.43 o 0 5 1 330.96 239.51 10.36 o 1 5 1 35.91 51.67 8.18 o 2 5 1 201.47 162.72 8.24 o 3 5 1 644.03 840.05 21.93 o 4 5 1 1655.88 1817.97 30.99 o 5 5 1 177.36 203.69 28.10 o 6 5 1 1393.50 1464.86 46.30 o 7 5 1 9.63 -4.68 11.81 o 8 5 1 1448.62 1503.17 52.20 o 9 5 1 786.75 829.69 42.03 o 10 5 1 678.47 654.50 38.67 o 11 5 1 1615.15 1617.57 120.58 o 12 5 1 397.81 343.33 32.33 o 13 5 1 180.33 194.33 26.11 o 14 5 1 67.20 70.07 22.72 o -14 6 1 29.64 -6.41 42.07 o -13 6 1 1.53 -6.72 41.64 o -12 6 1 90.49 86.45 36.33 o -11 6 1 270.55 263.36 41.65 o -10 6 1 85.93 94.74 21.41 o -9 6 1 104.64 87.55 17.44 o -8 6 1 20.27 24.36 26.57 o -7 6 1 1229.77 1274.33 44.63 o -6 6 1 192.48 173.65 18.75 o -5 6 1 183.53 171.27 35.22 o -4 6 1 728.26 715.70 24.81 o -3 6 1 1130.03 1091.72 20.85 o -2 6 1 1.20 2.50 6.79 o -1 6 1 10526.24 10700.28 67.44 o 0 6 1 20.23 35.68 5.78 o 1 6 1 4976.54 4919.10 43.19 o 2 6 1 576.42 558.65 15.98 o 3 6 1 1546.89 1510.24 26.48 o 4 6 1 422.86 435.83 36.10 o 5 6 1 530.58 511.59 42.36 o 6 6 1 81.97 38.55 21.94 o 7 6 1 469.62 431.70 45.22 o 8 6 1 28.46 22.86 24.08 o 9 6 1 307.51 297.21 32.03 o 10 6 1 123.07 149.90 18.60 o 11 6 1 1.33 14.58 25.43 o 12 6 1 131.32 107.90 18.12 o 13 6 1 1.95 -3.50 23.11 o 14 6 1 34.48 73.66 27.49 o -13 7 1 414.99 384.84 58.80 o -12 7 1 39.93 27.87 30.85 o -11 7 1 364.41 271.52 47.30 o -10 7 1 300.28 380.12 52.73 o -9 7 1 21.72 42.41 29.50 o -8 7 1 451.06 452.33 50.12 o -7 7 1 762.03 716.19 35.01 o -6 7 1 14.08 39.39 27.45 o -5 7 1 1142.60 1131.26 36.49 o -4 7 1 1777.55 1803.63 37.05 o -3 7 1 123.62 93.56 10.31 o -2 7 1 6365.32 6675.84 58.28 o -1 7 1 32.66 43.43 7.17 o 0 7 1 4917.63 4988.03 54.14 o 1 7 1 0.27 2.21 6.98 o 2 7 1 2477.49 2536.93 52.50 o 3 7 1 158.53 149.52 16.53 o 4 7 1 3464.60 3526.04 49.67 o 5 7 1 416.88 473.38 24.84 o 6 7 1 2064.66 2079.97 65.83 o 7 7 1 785.92 882.20 73.51 o 8 7 1 888.23 764.55 45.22 o 9 7 1 21.13 22.50 23.77 o 10 7 1 54.21 46.83 36.22 o 11 7 1 169.56 203.51 29.74 o 12 7 1 149.38 75.43 17.03 o 13 7 1 93.76 95.88 33.30 o -12 8 1 338.70 368.50 74.18 o -11 8 1 171.54 136.81 38.37 o -10 8 1 152.27 150.12 38.01 o -9 8 1 68.96 31.14 29.21 o -8 8 1 623.19 721.19 62.89 o -7 8 1 134.78 226.24 40.01 o -6 8 1 3046.32 3233.12 65.59 o -5 8 1 936.22 1000.79 89.68 o -4 8 1 669.78 721.61 25.41 o -3 8 1 1222.17 1289.33 29.94 o -2 8 1 222.06 222.11 14.30 o -1 8 1 5263.62 5420.95 59.87 o 0 8 1 117.90 130.18 12.30 o 1 8 1 2742.95 2980.77 39.07 o 2 8 1 32.50 39.23 7.93 o 3 8 1 1327.34 1381.45 34.57 o 4 8 1 875.83 852.22 26.79 o 5 8 1 511.41 481.72 20.96 o 6 8 1 1068.98 1068.26 36.90 o 7 8 1 425.43 465.74 52.26 o 8 8 1 833.23 822.83 70.05 o 9 8 1 24.76 -5.00 20.70 o 10 8 1 124.26 167.00 56.30 o 11 8 1 78.17 73.64 30.28 o 12 8 1 543.27 433.05 42.69 o -11 9 1 458.60 519.09 93.00 o -10 9 1 56.35 82.41 34.86 o -9 9 1 203.03 236.18 58.38 o -8 9 1 179.26 200.87 29.81 o -7 9 1 498.42 614.80 44.38 o -6 9 1 1112.21 1184.56 57.09 o -5 9 1 2437.79 2457.26 76.53 o -4 9 1 38.34 45.76 21.77 o -3 9 1 299.02 288.85 16.48 o -2 9 1 309.01 321.30 17.14 o -1 9 1 951.94 958.96 28.12 o 0 9 1 98.52 74.21 11.05 o 1 9 1 11.08 8.66 10.02 o 2 9 1 1655.04 1674.07 37.43 o 3 9 1 21.50 11.70 9.56 o 4 9 1 146.03 167.39 14.12 o 5 9 1 232.03 253.34 17.30 o 6 9 1 97.03 96.27 24.18 o 7 9 1 912.27 969.47 58.62 o 8 9 1 477.68 588.19 44.07 o 9 9 1 86.65 91.30 31.04 o 10 9 1 41.13 47.01 23.61 o 11 9 1 760.74 802.40 103.12 o -10 10 1 275.22 286.24 37.06 o -9 10 1 2.20 20.96 23.87 o -8 10 1 100.94 119.07 28.36 o -7 10 1 859.31 841.34 52.22 o -6 10 1 87.66 129.59 40.52 o -5 10 1 107.10 157.28 26.64 o -4 10 1 32.98 23.36 16.59 o -3 10 1 59.86 103.72 18.64 o -2 10 1 23.56 12.45 14.14 o -1 10 1 129.25 110.68 17.39 o 0 10 1 19.90 27.34 14.12 o 1 10 1 413.22 405.80 36.33 o 2 10 1 405.99 426.90 36.93 o 3 10 1 1061.90 1104.45 41.21 o 4 10 1 178.35 114.41 18.33 o 5 10 1 535.30 576.67 40.01 o 6 10 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