#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211636.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_2211636_Fobs loop_ _publ_author_name 'Curtis, Neil F.' 'Robinson, Ward T.' _publ_section_title ; Bis[N-(isopropylidene)propane-1,3-diamine-\k^2^N](perchlorato-\kO)copper(II) perchlorate ; _journal_coeditor_code SJ2178 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3588 _journal_page_last m3590 _journal_volume 62 _journal_year 2006 _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 104.241 _cell_angle_gamma 90.000 _cell_length_a 11.1939 _cell_length_b 14.8324 _cell_length_c 12.4020 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.6549 _[local]_cod_data_source_file sj2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TMDACR in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.97 _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 39170.07 39623.76 1245.83 o 3 0 0 83.91 66.84 8.30 o 4 0 0 8103.47 7948.03 195.22 o 5 0 0 9632.85 9663.50 251.21 o 6 0 0 11542.98 11119.40 295.31 o 7 0 0 951.63 853.29 38.30 o 8 0 0 12.81 -16.09 16.09 o 9 0 0 712.51 637.70 36.62 o 10 0 0 1626.27 1612.63 116.67 o 11 0 0 1079.29 1047.05 58.91 o 12 0 0 2167.20 2399.05 124.64 o 13 0 0 1180.10 1125.25 83.78 o 14 0 0 1736.45 1700.58 106.97 o 15 0 0 473.11 613.38 130.25 o 16 0 0 674.29 787.28 59.96 o 2 1 0 15895.02 15814.45 194.28 o 3 1 0 25.57 11.87 5.10 o 4 1 0 1.93 -1.40 5.50 o 5 1 0 5503.21 5422.76 97.03 o 6 1 0 1331.27 1197.35 50.17 o 7 1 0 121.62 126.88 14.00 o 8 1 0 223.46 196.59 17.02 o 9 1 0 36.32 1.26 15.52 o 10 1 0 709.45 656.83 24.96 o 11 1 0 15.20 -12.11 17.18 o 12 1 0 0.70 -25.00 30.33 o 13 1 0 0.72 -24.89 24.89 o 14 1 0 3.72 -39.22 39.22 o 15 1 0 0.44 6.02 30.56 o 16 1 0 80.94 48.52 28.05 o 0 2 0 30968.61 29514.40 760.61 o 1 2 0 4.95 22.74 1.91 o 2 2 0 6321.09 6196.38 70.19 o 3 2 0 9600.04 9613.46 108.61 o 4 2 0 6440.98 6070.31 87.46 o 5 2 0 6642.90 6535.69 111.33 o 6 2 0 2559.57 2614.01 55.32 o 7 2 0 343.60 339.67 17.56 o 8 2 0 200.55 155.18 16.00 o 9 2 0 700.95 618.38 25.42 o 10 2 0 962.51 975.76 33.18 o 11 2 0 503.33 530.33 23.92 o 12 2 0 592.95 636.40 36.65 o 13 2 0 636.48 728.13 40.98 o 14 2 0 199.78 189.38 32.50 o 15 2 0 591.15 586.97 82.09 o 16 2 0 3.63 32.52 27.33 o 1 3 0 12012.26 11816.74 126.84 o 2 3 0 19092.21 18492.42 198.10 o 3 3 0 4857.55 4564.60 52.90 o 4 3 0 40.22 7.76 5.45 o 5 3 0 1795.76 1816.61 32.78 o 6 3 0 3219.22 3151.84 53.27 o 7 3 0 279.74 284.71 20.45 o 8 3 0 217.10 225.71 16.43 o 9 3 0 430.83 461.55 20.84 o 10 3 0 166.94 145.46 16.59 o 11 3 0 7.48 -14.50 17.92 o 12 3 0 100.49 109.90 21.31 o 13 3 0 119.30 103.99 27.97 o 14 3 0 219.23 263.16 34.60 o 15 3 0 89.89 89.55 33.41 o 16 3 0 200.82 284.26 66.73 o 0 4 0 54739.83 53519.00 987.37 o 1 4 0 1261.69 1207.51 15.09 o 2 4 0 1322.66 1273.02 16.07 o 3 4 0 2022.50 1888.66 25.12 o 4 4 0 285.61 365.21 11.19 o 5 4 0 1244.01 1353.49 31.34 o 6 4 0 1265.97 1105.49 24.33 o 7 4 0 64.80 87.24 12.19 o 8 4 0 3841.54 3856.89 72.76 o 9 4 0 51.37 8.84 13.85 o 10 4 0 192.82 205.20 17.65 o 11 4 0 171.77 150.28 20.82 o 12 4 0 58.64 31.47 22.43 o 13 4 0 39.84 -23.42 44.92 o 14 4 0 89.18 82.02 30.19 o 15 4 0 82.67 64.59 31.21 o 1 5 0 13377.62 13015.91 199.48 o 2 5 0 392.53 339.44 10.94 o 3 5 0 18878.27 18131.71 238.17 o 4 5 0 94.02 73.24 8.40 o 5 5 0 1877.89 1680.77 29.24 o 6 5 0 460.11 473.39 15.92 o 7 5 0 3037.42 2825.98 54.90 o 8 5 0 2146.61 2053.91 70.84 o 9 5 0 1689.15 1660.38 39.62 o 10 5 0 3626.48 3554.96 70.65 o 11 5 0 303.31 294.32 45.83 o 12 5 0 1851.93 1905.55 57.43 o 13 5 0 843.99 920.83 49.49 o 14 5 0 246.11 321.12 62.83 o 15 5 0 121.61 145.02 46.39 o 0 6 0 1354.19 1465.57 46.52 o 1 6 0 1986.59 1695.54 30.72 o 2 6 0 289.10 279.45 8.07 o 3 6 0 2491.82 2191.85 34.64 o 4 6 0 16.97 2.94 6.41 o 5 6 0 2968.70 2710.45 46.19 o 6 6 0 77.84 80.78 10.63 o 7 6 0 145.62 160.13 14.03 o 8 6 0 276.23 227.73 16.49 o 9 6 0 28.73 33.96 14.16 o 10 6 0 10.55 9.89 17.97 o 11 6 0 227.45 204.45 22.94 o 12 6 0 7.84 -16.73 20.43 o 13 6 0 22.31 -6.63 29.12 o 14 6 0 18.39 2.67 31.32 o 15 6 0 206.90 301.24 39.25 o 1 7 0 4254.49 3957.70 54.78 o 2 7 0 2934.44 3123.68 44.37 o 3 7 0 3476.03 3046.62 46.68 o 4 7 0 95.93 79.94 7.65 o 5 7 0 6355.67 6270.84 92.56 o 6 7 0 2632.38 2443.57 44.72 o 7 7 0 6528.79 6631.63 107.98 o 8 7 0 448.74 436.99 19.95 o 9 7 0 2534.29 2456.06 67.90 o 10 7 0 2265.18 2270.24 57.38 o 11 7 0 815.10 792.94 33.80 o 12 7 0 1838.26 1764.17 52.58 o 13 7 0 101.16 85.96 29.72 o 14 7 0 177.31 144.33 34.85 o 15 7 0 4.10 18.04 40.92 o 0 8 0 366.05 369.88 15.05 o 1 8 0 144.74 148.36 7.34 o 2 8 0 393.77 399.06 11.82 o 3 8 0 591.80 588.62 14.92 o 4 8 0 574.91 493.11 14.70 o 5 8 0 794.76 844.58 21.54 o 6 8 0 6310.79 6101.47 99.11 o 7 8 0 0.68 0.55 11.94 o 8 8 0 1123.09 1101.09 28.53 o 9 8 0 15.88 -6.13 16.41 o 10 8 0 474.01 456.21 26.61 o 11 8 0 225.43 267.11 30.56 o 12 8 0 15.45 -21.81 21.81 o 13 8 0 1.69 -31.66 31.66 o 14 8 0 52.91 24.89 52.23 o 1 9 0 639.51 523.74 14.20 o 2 9 0 517.92 431.08 12.89 o 3 9 0 22.90 9.16 7.69 o 4 9 0 2966.96 2941.98 51.17 o 5 9 0 2061.71 1907.02 36.92 o 6 9 0 771.85 776.16 22.81 o 7 9 0 3388.34 3387.69 98.82 o 8 9 0 5.73 -13.95 13.95 o 9 9 0 648.33 646.70 28.87 o 10 9 0 97.42 43.31 19.50 o 11 9 0 7.48 -7.90 20.89 o 12 9 0 10.68 14.61 23.17 o 13 9 0 1.18 -36.12 36.12 o 14 9 0 172.70 193.64 44.77 o 0 10 0 2678.51 2569.24 63.41 o 1 10 0 453.63 447.94 14.69 o 2 10 0 928.79 827.30 27.05 o 3 10 0 535.40 545.69 19.90 o 4 10 0 2357.74 2258.92 41.76 o 5 10 0 78.13 71.65 11.78 o 6 10 0 180.13 196.58 14.37 o 7 10 0 21.08 7.02 15.23 o 8 10 0 321.27 373.53 20.79 o 9 10 0 616.99 736.08 30.98 o 10 10 0 558.18 608.08 30.15 o 11 10 0 1045.92 1188.40 43.29 o 12 10 0 346.44 270.24 28.62 o 13 10 0 163.24 213.35 44.27 o 14 10 0 133.75 157.12 43.51 o 1 11 0 3901.04 3593.90 60.64 o 2 11 0 15.29 -0.71 10.39 o 3 11 0 420.72 468.50 16.33 o 4 11 0 2826.00 2711.95 52.16 o 5 11 0 5.05 1.96 11.02 o 6 11 0 278.29 287.94 22.36 o 7 11 0 0.77 -13.60 13.60 o 8 11 0 12.03 3.41 15.38 o 9 11 0 321.49 363.72 23.42 o 10 11 0 15.19 -7.93 22.60 o 11 11 0 22.04 18.86 25.84 o 12 11 0 16.58 13.48 36.57 o 13 11 0 304.81 338.28 49.24 o 0 12 0 7324.82 7099.96 189.78 o 1 12 0 38.61 29.38 10.89 o 2 12 0 5255.19 5282.43 86.90 o 3 12 0 156.16 133.77 12.32 o 4 12 0 460.73 452.67 17.23 o 5 12 0 1050.48 982.11 30.57 o 6 12 0 42.03 36.52 13.93 o 7 12 0 164.53 177.74 17.67 o 8 12 0 436.97 467.59 23.69 o 9 12 0 386.08 402.35 23.92 o 10 12 0 28.34 4.79 23.81 o 11 12 0 152.92 195.03 29.01 o 12 12 0 619.23 636.39 53.74 o 13 12 0 474.73 456.40 51.24 o 1 13 0 1099.22 1010.90 25.52 o 2 13 0 643.43 648.42 20.60 o 3 13 0 3.24 4.30 11.11 o 4 13 0 85.05 88.33 13.97 o 5 13 0 186.12 168.29 16.25 o 6 13 0 87.65 96.73 16.32 o 7 13 0 925.29 958.71 31.23 o 8 13 0 23.46 8.15 16.88 o 9 13 0 324.19 354.50 26.40 o 10 13 0 26.37 1.88 30.37 o 11 13 0 148.09 174.79 33.88 o 12 13 0 81.77 31.55 52.26 o 0 14 0 3524.20 3421.25 85.41 o 1 14 0 166.01 165.45 13.61 o 2 14 0 4310.40 4233.69 82.93 o 3 14 0 3602.89 3519.98 68.93 o 4 14 0 1209.29 1189.11 32.82 o 5 14 0 988.88 1002.12 30.94 o 6 14 0 1208.42 1157.14 38.47 o 7 14 0 170.80 191.06 26.38 o 8 14 0 652.58 702.99 32.58 o 9 14 0 14.50 23.89 28.56 o 10 14 0 255.03 261.60 28.19 o 11 14 0 9.34 11.23 34.23 o 12 14 0 63.86 53.15 54.38 o 1 15 0 2976.42 2849.34 65.88 o 2 15 0 61.54 59.82 16.55 o 3 15 0 1067.18 1059.56 35.11 o 4 15 0 218.47 218.32 21.12 o 5 15 0 56.43 45.44 19.18 o 6 15 0 62.28 34.18 18.72 o 7 15 0 67.55 65.29 20.65 o 8 15 0 3.62 -7.05 29.03 o 9 15 0 1.51 -2.17 22.08 o 10 15 0 120.27 160.75 26.80 o 11 15 0 24.78 20.31 28.74 o 0 16 0 531.54 498.89 36.82 o 1 16 0 11.81 -15.69 15.69 o 2 16 0 515.14 550.68 26.85 o 3 16 0 68.96 63.58 17.75 o 4 16 0 309.04 356.95 39.66 o 5 16 0 226.99 258.56 27.57 o 6 16 0 699.70 669.68 52.61 o 7 16 0 289.75 327.58 26.36 o 8 16 0 332.74 352.37 28.41 o 9 16 0 5.88 10.56 23.55 o 10 16 0 246.69 302.74 31.03 o 1 17 0 2332.56 2338.72 62.86 o 2 17 0 9.16 -12.84 17.65 o 3 17 0 1378.47 1380.46 43.41 o 4 17 0 7.75 15.14 18.44 o 5 17 0 492.93 558.37 29.78 o 6 17 0 9.92 -1.43 20.14 o 7 17 0 3.92 0.85 21.43 o 8 17 0 206.66 253.33 27.87 o 9 17 0 12.44 1.32 24.19 o 10 17 0 486.85 511.19 49.66 o 0 18 0 1.29 -15.01 26.07 o 1 18 0 67.07 83.94 21.14 o 2 18 0 3.59 1.49 19.52 o 3 18 0 585.60 601.38 30.84 o 4 18 0 0.10 -0.45 20.09 o 5 18 0 89.80 84.34 22.01 o 6 18 0 22.37 41.12 35.22 o 7 18 0 1.23 -11.15 22.85 o 8 18 0 2.06 -16.25 23.78 o 9 18 0 236.47 163.84 51.75 o 10 18 0 20.36 81.60 71.48 o 1 19 0 163.15 209.74 25.22 o 2 19 0 13.70 -8.25 20.99 o 3 19 0 139.49 102.54 22.85 o 4 19 0 227.03 257.80 26.75 o 5 19 0 944.64 1100.46 43.14 o 6 19 0 157.69 142.12 25.64 o 7 19 0 1417.34 1527.42 52.01 o 8 19 0 100.57 112.46 56.11 o 0 20 0 126.81 119.07 33.90 o 1 20 0 37.27 21.07 23.20 o 2 20 0 93.97 81.92 23.96 o 3 20 0 28.24 -12.27 26.11 o 4 20 0 182.44 207.99 27.43 o 5 20 0 95.70 91.07 28.18 o 6 20 0 11.65 -2.14 33.65 o 7 20 0 6.97 20.24 35.77 o 1 21 0 18.28 20.30 24.21 o 2 21 0 7.68 -0.63 23.77 o 3 21 0 44.14 42.67 24.33 o 4 21 0 58.69 8.83 33.52 o -16 1 1 71.11 115.64 40.17 o -15 1 1 27.55 80.71 30.75 o -14 1 1 1534.33 1617.42 73.53 o -13 1 1 33.01 49.25 32.51 o -12 1 1 2370.62 2390.22 86.06 o -11 1 1 226.41 182.49 21.09 o -10 1 1 1115.66 1182.27 46.66 o -9 1 1 151.99 126.34 17.06 o -8 1 1 2020.22 1895.59 45.33 o -7 1 1 3521.93 3230.41 66.75 o -6 1 1 6067.55 6426.57 112.28 o -5 1 1 22512.79 24088.48 336.55 o -4 1 1 1771.04 1994.73 39.87 o -3 1 1 17007.67 16535.12 203.25 o -2 1 1 242.61 345.91 6.68 o -1 1 1 24603.06 24466.54 1408.96 o 1 1 1 5719.64 5554.24 60.37 o 2 1 1 7527.01 7620.42 90.29 o 3 1 1 4169.72 4285.95 58.20 o 4 1 1 1514.22 1440.34 23.35 o 5 1 1 3003.57 2940.95 62.86 o 6 1 1 173.16 182.85 14.00 o 7 1 1 4535.68 4507.87 91.00 o 8 1 1 378.95 397.93 21.02 o 9 1 1 7501.56 7451.59 146.61 o 10 1 1 1108.53 1195.71 33.80 o 11 1 1 3654.89 3529.31 86.83 o 12 1 1 870.59 843.92 40.18 o 13 1 1 661.45 678.23 42.51 o 14 1 1 772.89 797.97 38.87 o 15 1 1 127.00 131.00 29.21 o 16 1 1 142.48 152.11 30.42 o -16 2 1 116.71 142.29 34.96 o -15 2 1 139.29 203.74 34.44 o -14 2 1 492.43 503.63 39.48 o -13 2 1 12.61 10.39 25.95 o -12 2 1 40.17 24.74 30.00 o -11 2 1 84.51 96.98 19.49 o -10 2 1 30.99 55.21 16.51 o -9 2 1 2897.19 2636.57 59.49 o -8 2 1 672.44 648.17 24.90 o -7 2 1 442.65 424.00 16.24 o -6 2 1 3452.79 3047.99 64.96 o -5 2 1 89.07 126.35 7.76 o -4 2 1 369.17 402.31 11.10 o -3 2 1 7330.35 7357.49 87.22 o -2 2 1 15663.35 16174.38 199.35 o -1 2 1 6863.84 7431.64 98.87 o 0 2 1 1040.38 734.05 11.08 o 1 2 1 4843.17 5335.98 57.95 o 2 2 1 3075.24 2763.73 31.38 o 3 2 1 1857.22 1881.26 24.89 o 4 2 1 213.24 167.06 8.19 o 5 2 1 1329.51 1216.21 27.50 o 6 2 1 1891.59 1765.62 37.15 o 7 2 1 4365.83 4141.90 84.80 o 8 2 1 1613.78 1597.46 40.82 o 9 2 1 78.05 41.07 15.08 o 10 2 1 2.85 -8.68 14.52 o 11 2 1 1531.05 1509.29 48.92 o 12 2 1 1.69 -0.67 24.58 o 13 2 1 822.93 758.50 41.89 o 14 2 1 59.63 70.67 30.62 o 15 2 1 101.18 132.92 29.91 o 16 2 1 39.62 46.18 41.06 o -16 3 1 294.84 289.74 37.07 o -15 3 1 109.98 130.90 32.95 o -14 3 1 9.20 -28.08 28.08 o -13 3 1 520.87 528.68 35.93 o -12 3 1 46.18 41.10 24.28 o -11 3 1 967.53 944.43 34.98 o -10 3 1 508.81 486.67 26.53 o -9 3 1 1591.92 1475.52 44.18 o -8 3 1 746.73 793.62 27.14 o -7 3 1 751.91 751.87 22.19 o -6 3 1 4003.41 3807.37 69.43 o -5 3 1 47.30 35.14 7.81 o -4 3 1 5257.70 5166.73 66.45 o -3 3 1 507.24 479.70 8.91 o -2 3 1 100.61 67.88 3.56 o -1 3 1 3392.58 3504.94 40.34 o 0 3 1 648.23 626.25 11.89 o 1 3 1 22861.57 21357.02 228.56 o 2 3 1 14647.46 14397.56 154.78 o 3 3 1 6902.79 6474.76 74.46 o 4 3 1 135.37 135.98 7.20 o 5 3 1 9572.90 8836.39 150.24 o 6 3 1 471.16 492.81 21.75 o 7 3 1 1560.65 1422.29 46.14 o 8 3 1 24.92 9.59 13.31 o 9 3 1 16.67 -0.59 14.19 o 10 3 1 25.67 10.68 14.80 o 11 3 1 119.88 115.67 18.36 o 12 3 1 220.41 255.89 24.94 o 13 3 1 47.69 8.54 27.17 o 14 3 1 209.60 250.55 34.16 o 15 3 1 253.40 278.19 36.23 o -16 4 1 24.56 -2.18 53.10 o -15 4 1 295.08 269.85 35.86 o -14 4 1 7.21 -8.81 32.58 o -13 4 1 684.12 676.82 41.64 o -12 4 1 88.59 50.57 25.20 o -11 4 1 1511.47 1533.67 45.34 o -10 4 1 922.79 858.04 28.21 o -9 4 1 1299.16 1300.69 33.54 o -8 4 1 961.12 1000.34 27.62 o -7 4 1 1760.90 1743.98 34.09 o -6 4 1 4369.88 4374.15 71.00 o -5 4 1 1137.02 1072.09 20.65 o -4 4 1 18312.24 17772.21 250.24 o -3 4 1 900.10 954.99 14.46 o -2 4 1 2946.50 2966.44 33.44 o -1 4 1 4125.40 4153.06 48.06 o 0 4 1 1042.61 959.36 12.51 o 1 4 1 6030.05 5568.84 60.95 o 2 4 1 26.97 50.44 4.08 o 3 4 1 4522.76 4404.51 60.36 o 4 4 1 89.88 94.64 7.31 o 5 4 1 499.62 575.44 18.44 o 6 4 1 7864.79 7577.43 130.88 o 7 4 1 528.86 551.32 23.06 o 8 4 1 954.08 930.49 28.50 o 9 4 1 34.39 -2.85 14.08 o 10 4 1 731.15 751.10 27.53 o 11 4 1 663.15 620.85 41.28 o 12 4 1 659.23 587.13 42.24 o 13 4 1 321.73 292.43 41.82 o 14 4 1 91.71 78.68 31.03 o 15 4 1 6.46 13.66 30.96 o -16 5 1 220.67 337.36 69.70 o -15 5 1 1.45 -22.06 30.31 o -14 5 1 1.52 -23.92 23.92 o -13 5 1 449.43 408.08 36.32 o -12 5 1 29.88 58.24 26.07 o -11 5 1 1194.61 1168.17 39.57 o -10 5 1 17.45 7.25 17.20 o -9 5 1 24.74 -2.34 12.96 o -8 5 1 40.45 15.83 12.53 o -7 5 1 103.18 159.34 15.75 o -6 5 1 305.35 280.24 11.50 o -5 5 1 2306.81 2225.67 36.09 o -4 5 1 1958.17 1826.63 29.81 o -3 5 1 14.79 2.86 5.05 o -2 5 1 663.86 645.02 11.08 o -1 5 1 2714.01 2486.91 31.28 o 0 5 1 2734.81 2816.83 34.98 o 1 5 1 507.54 366.20 9.25 o 2 5 1 304.70 308.58 8.26 o 3 5 1 2204.82 1835.82 27.81 o 4 5 1 7025.27 6880.05 99.87 o 5 5 1 972.35 788.81 19.74 o 6 5 1 3428.20 3247.07 61.15 o 7 5 1 58.04 61.78 14.44 o 8 5 1 351.01 343.60 18.90 o 9 5 1 954.75 929.77 43.66 o 10 5 1 0.18 1.70 15.77 o 11 5 1 366.39 330.57 31.85 o 12 5 1 33.79 2.58 20.57 o 13 5 1 132.44 188.73 31.72 o 14 5 1 13.32 -10.86 38.50 o 15 5 1 19.96 -12.59 38.42 o -16 6 1 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