#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200560.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_2200560_Fobs loop_ _publ_author_name 'Mahmoudkhani, Amir H.' 'Langer, Vratislav' 'Casari, Barbara M.' _publ_section_title ; Two-dimensional network of C--H···Cl--Co hydrogen bonds in the structure of 1,1,4,4-tetraisopropylpiperazinium tetrachlorocobaltate(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m393 _journal_page_last m395 _journal_volume 57 _journal_year 2001 _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 94.640 _cell_angle_gamma 90.000 _cell_length_a 7.1245 _cell_length_b 17.1830 _cell_length_c 17.3367 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.6558 _[local]_cod_data_source_file wn6042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.29 _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 14872.71 13097.14 322.93 o 4 0 0 12002.23 11346.58 283.57 o 6 0 0 228.76 206.95 20.78 o 8 0 0 604.45 547.95 57.48 o 10 0 0 43.58 48.67 42.45 o 1 1 0 3627.45 3256.18 58.92 o 2 1 0 9.42 145.29 57.71 o 3 1 0 1508.28 1373.03 31.13 o 4 1 0 423.29 426.90 17.58 o 5 1 0 1933.62 1740.64 45.01 o 6 1 0 57.68 43.47 11.83 o 7 1 0 521.08 487.73 23.48 o 8 1 0 224.16 200.89 31.18 o 9 1 0 17.19 10.16 27.58 o 10 1 0 80.39 61.53 36.28 o 0 2 0 87.10 102.50 8.57 o 1 2 0 65175.44 67641.15 1250.80 o 2 2 0 77.65 87.53 6.91 o 3 2 0 437.37 456.02 14.20 o 4 2 0 328.58 295.25 13.34 o 5 2 0 1127.74 1012.99 26.16 o 6 2 0 43.92 48.48 11.67 o 7 2 0 1735.93 1797.21 52.87 o 8 2 0 2.46 -20.85 20.85 o 9 2 0 82.60 76.05 29.63 o 10 2 0 4.30 -23.87 31.01 o 1 3 0 15572.15 18503.73 345.36 o 2 3 0 13829.51 13831.78 259.81 o 3 3 0 3425.68 3080.97 62.94 o 4 3 0 2469.88 2487.47 53.38 o 5 3 0 1.78 9.79 9.31 o 6 3 0 9.17 -9.17 10.00 o 7 3 0 183.74 174.71 19.42 o 8 3 0 158.86 98.89 23.22 o 9 3 0 196.96 211.62 51.18 o 10 3 0 173.96 184.71 42.61 o 0 4 0 24420.32 32592.27 935.97 o 1 4 0 103.59 144.88 15.91 o 2 4 0 1152.16 1035.73 27.39 o 3 4 0 450.00 563.78 49.00 o 4 4 0 6504.71 6064.02 119.32 o 5 4 0 14.83 8.18 8.90 o 6 4 0 133.76 125.01 13.79 o 7 4 0 2.04 -1.78 14.67 o 8 4 0 575.87 480.44 34.52 o 9 4 0 3.11 -35.20 37.60 o 10 4 0 215.29 256.33 70.51 o 1 5 0 11342.19 13112.58 247.09 o 2 5 0 184.09 226.99 37.49 o 3 5 0 10415.84 10188.11 194.25 o 4 5 0 5485.60 5029.82 100.41 o 5 5 0 2.03 11.65 9.32 o 6 5 0 2409.39 2287.01 52.97 o 7 5 0 36.23 33.62 16.44 o 8 5 0 1154.69 1134.06 42.39 o 9 5 0 10.45 -35.71 35.71 o 10 5 0 534.68 585.88 78.45 o 0 6 0 2196.40 2777.18 74.46 o 1 6 0 165.52 181.00 12.55 o 2 6 0 14.25 18.36 6.90 o 3 6 0 5.27 -5.66 7.06 o 4 6 0 230.36 242.33 13.50 o 5 6 0 515.29 454.69 18.63 o 6 6 0 49.72 33.48 11.44 o 7 6 0 184.24 164.56 19.71 o 8 6 0 5.65 -15.92 15.92 o 9 6 0 4.85 -34.90 34.90 o 10 6 0 2.03 60.63 55.64 o 1 7 0 14617.00 17691.00 332.38 o 2 7 0 988.22 1140.42 28.10 o 3 7 0 2478.72 2358.21 50.94 o 4 7 0 1.65 0.69 8.27 o 5 7 0 1587.46 1615.73 39.73 o 6 7 0 65.17 65.86 13.46 o 7 7 0 42.92 27.94 17.21 o 8 7 0 50.05 28.38 22.56 o 9 7 0 120.00 125.77 34.91 o 10 7 0 20.70 -4.15 42.87 o 0 8 0 19770.39 23233.28 570.46 o 1 8 0 2990.70 3587.66 82.20 o 2 8 0 3932.34 4208.99 84.93 o 3 8 0 3.33 4.65 7.89 o 4 8 0 2137.44 1981.11 45.41 o 5 8 0 202.13 222.02 15.43 o 6 8 0 649.31 575.82 27.23 o 7 8 0 262.50 277.04 28.10 o 8 8 0 436.92 447.23 37.85 o 9 8 0 8.61 -6.94 44.93 o 1 9 0 333.00 395.12 15.64 o 2 9 0 370.77 373.69 15.47 o 3 9 0 22.35 23.21 10.49 o 4 9 0 10.52 12.17 9.85 o 5 9 0 486.48 425.72 19.25 o 6 9 0 142.86 159.66 20.62 o 7 9 0 136.16 134.88 23.72 o 8 9 0 329.63 334.99 41.38 o 9 9 0 29.46 -6.86 41.09 o 0 10 0 11529.71 14385.37 358.17 o 1 10 0 5374.55 6276.39 123.90 o 2 10 0 1.25 1.98 9.47 o 3 10 0 1291.89 1310.83 30.92 o 4 10 0 2388.24 2503.32 56.17 o 5 10 0 498.13 443.37 20.47 o 6 10 0 82.42 122.55 20.11 o 7 10 0 1517.50 1508.47 85.80 o 8 10 0 20.87 -20.41 39.09 o 9 10 0 56.55 -5.21 38.91 o 1 11 0 6647.04 7499.40 146.99 o 2 11 0 192.72 213.68 14.08 o 3 11 0 11080.97 11045.60 213.08 o 4 11 0 99.48 111.27 13.58 o 5 11 0 22.44 21.51 13.70 o 6 11 0 0.08 -3.77 19.33 o 7 11 0 46.02 86.85 28.99 o 8 11 0 46.74 12.53 44.68 o 9 11 0 48.96 61.43 47.97 o 0 12 0 7456.66 8719.40 222.70 o 1 12 0 393.97 405.22 17.49 o 2 12 0 7.78 8.94 9.93 o 3 12 0 110.58 116.65 13.99 o 4 12 0 1182.41 1042.72 34.47 o 5 12 0 351.16 344.55 25.84 o 6 12 0 16.49 38.30 24.12 o 7 12 0 74.08 81.82 28.26 o 8 12 0 30.18 80.20 36.76 o 9 12 0 164.72 125.02 57.09 o 1 13 0 180.46 199.58 13.55 o 2 13 0 12017.30 13888.34 266.03 o 3 13 0 69.22 91.93 18.44 o 4 13 0 9601.29 9625.07 238.67 o 5 13 0 3.88 34.71 23.90 o 6 13 0 378.72 330.96 35.13 o 7 13 0 1.21 34.89 27.80 o 8 13 0 158.52 135.37 37.45 o 0 14 0 91.20 118.87 17.30 o 1 14 0 1615.59 1733.81 39.97 o 2 14 0 510.88 603.63 26.80 o 3 14 0 526.63 500.20 28.88 o 4 14 0 1062.37 1037.03 44.59 o 5 14 0 2.73 -6.06 22.66 o 6 14 0 110.10 144.29 32.22 o 7 14 0 15.93 16.43 30.58 o 8 14 0 251.90 163.77 41.94 o 1 15 0 9040.33 9886.60 198.19 o 2 15 0 20.33 31.87 16.39 o 3 15 0 8014.75 8548.06 215.17 o 4 15 0 11.90 12.88 20.26 o 5 15 0 329.75 363.33 95.37 o 6 15 0 8.38 45.40 28.19 o 7 15 0 115.50 97.38 31.90 o 8 15 0 26.77 81.48 39.79 o 0 16 0 10771.47 11642.32 370.15 o 1 16 0 80.75 113.52 21.94 o 2 16 0 660.75 648.42 34.08 o 3 16 0 252.75 230.57 34.49 o 4 16 0 942.73 873.27 49.72 o 5 16 0 35.43 24.69 27.20 o 6 16 0 374.07 340.53 39.98 o 7 16 0 169.44 186.07 41.09 o 8 16 0 33.19 71.54 46.97 o 1 17 0 0.00 30.16 19.42 o 2 17 0 377.43 378.97 24.53 o 3 17 0 0.23 -9.55 18.58 o 4 17 0 144.83 128.32 24.82 o 5 17 0 4.05 6.13 26.90 o 6 17 0 101.09 123.67 36.45 o 7 17 0 17.18 -29.52 31.39 o 8 17 0 350.99 395.45 71.69 o 0 18 0 4058.20 4138.05 200.41 o 1 18 0 3223.56 3350.53 100.53 o 2 18 0 308.51 327.98 29.68 o 3 18 0 68.63 51.09 21.60 o 4 18 0 452.19 437.45 33.92 o 5 18 0 591.10 553.85 48.07 o 6 18 0 87.02 98.46 34.71 o 7 18 0 449.70 454.69 56.31 o 1 19 0 1233.94 1249.34 63.21 o 2 19 0 45.36 62.62 24.40 o 3 19 0 195.25 197.80 29.15 o 4 19 0 15.56 36.71 38.86 o 5 19 0 174.66 150.44 34.46 o 6 19 0 2.01 2.22 33.57 o 7 19 0 13.66 68.29 56.22 o 0 20 0 1720.69 1835.62 114.92 o 1 20 0 34.43 11.99 24.58 o 2 20 0 24.99 59.43 29.14 o 3 20 0 131.22 149.61 29.40 o 4 20 0 1167.35 1157.19 94.83 o 5 20 0 59.70 -10.59 40.97 o 6 20 0 20.94 -20.88 44.99 o 1 21 0 75.61 120.74 51.62 o 2 21 0 1426.57 1404.37 168.15 o 3 21 0 141.15 160.13 39.09 o 4 21 0 500.97 429.38 50.03 o 5 21 0 0.35 30.10 49.56 o 0 22 0 1850.10 1708.90 114.62 o 1 22 0 66.47 53.52 33.41 o 2 22 0 75.80 49.05 62.01 o 3 22 0 72.64 63.52 33.78 o 4 22 0 423.69 386.56 66.79 o 5 22 0 57.40 67.34 58.26 o 1 23 0 985.25 955.94 62.19 o 2 23 0 40.38 80.82 84.37 o 3 23 0 1701.30 1383.81 105.75 o 4 23 0 80.87 57.89 56.61 o 0 24 0 107.68 143.61 55.72 o 1 24 0 882.03 775.71 98.17 o 2 24 0 2.07 -49.70 49.70 o 3 24 0 0.14 3.26 55.27 o 1 25 0 221.77 183.29 42.97 o 2 25 0 38.88 32.42 57.78 o -9 0 1 641.48 629.09 66.03 o -7 0 1 3848.98 3540.58 121.97 o -5 0 1 1403.65 1333.94 44.67 o -3 0 1 2666.49 2564.23 70.11 o -1 0 1 860.18 525.01 20.84 o 1 0 1 1194.99 1295.39 35.92 o 3 0 1 123.08 127.87 11.53 o 5 0 1 5006.20 4779.40 127.14 o 7 0 1 2003.02 1930.18 127.87 o 9 0 1 84.54 80.00 46.05 o -10 1 1 81.54 38.16 30.71 o -9 1 1 8.53 3.09 25.92 o -8 1 1 323.89 279.66 32.97 o -7 1 1 1260.92 1232.26 39.93 o -6 1 1 574.86 521.56 21.67 o -5 1 1 2863.84 2530.66 55.83 o -4 1 1 80.21 74.19 9.04 o -3 1 1 2652.34 2289.38 45.09 o -2 1 1 4859.36 4226.99 82.78 o -1 1 1 5580.68 4909.37 132.24 o 0 1 1 414.91 465.30 17.20 o 1 1 1 2136.72 2004.99 54.21 o 2 1 1 1556.43 1413.77 39.42 o 3 1 1 434.68 475.05 31.91 o 4 1 1 306.35 278.26 12.23 o 5 1 1 488.06 359.93 15.26 o 6 1 1 42.81 14.77 11.43 o 7 1 1 19.99 -12.65 12.65 o 8 1 1 326.27 278.39 27.63 o 9 1 1 27.13 15.87 29.49 o 10 1 1 77.52 57.81 34.27 o -10 2 1 7.30 63.05 47.80 o -9 2 1 1.54 21.56 30.83 o -8 2 1 61.97 35.49 19.67 o -7 2 1 89.40 64.89 15.30 o -6 2 1 2218.20 1954.05 56.38 o -5 2 1 126.38 112.66 11.64 o -4 2 1 13302.61 11543.71 307.19 o -3 2 1 74.35 76.89 8.66 o -2 2 1 9446.87 8461.40 234.61 o -1 2 1 178.71 201.71 10.99 o 0 2 1 503.76 870.63 19.58 o 1 2 1 413.73 480.97 51.82 o 2 2 1 16322.50 15711.00 251.79 o 3 2 1 0.03 24.15 13.80 o 4 2 1 1735.14 1697.07 52.77 o 5 2 1 83.93 88.39 10.60 o 6 2 1 34.84 33.85 13.88 o 7 2 1 62.98 56.69 16.56 o 8 2 1 421.14 372.53 52.41 o 9 2 1 11.79 -8.69 23.44 o 10 2 1 61.04 66.50 35.97 o -10 3 1 69.60 102.61 39.09 o -9 3 1 49.42 -9.78 23.29 o -8 3 1 2.05 -18.49 18.49 o -7 3 1 34.10 24.02 13.77 o -6 3 1 52.32 30.17 11.20 o -5 3 1 0.58 0.71 8.98 o -4 3 1 1419.03 1421.08 34.03 o -3 3 1 10592.13 9789.31 186.72 o -2 3 1 4650.06 4557.90 89.12 o -1 3 1 7645.87 8586.76 162.48 o 0 3 1 1262.19 1528.96 32.24 o 1 3 1 9170.13 10074.18 189.84 o 2 3 1 26385.18 24713.39 426.86 o 3 3 1 27.96 175.19 78.45 o 4 3 1 10301.22 9937.66 176.82 o 5 3 1 11.43 13.12 10.34 o 6 3 1 5.87 19.00 18.15 o 7 3 1 57.80 50.24 16.12 o 8 3 1 576.84 524.64 35.88 o 9 3 1 236.45 260.44 41.48 o 10 3 1 273.93 274.21 42.78 o -10 4 1 34.57 15.24 35.51 o -9 4 1 22.11 15.59 27.45 o -8 4 1 79.13 55.74 23.87 o -7 4 1 0.82 9.25 14.60 o -6 4 1 36.33 23.08 11.70 o -5 4 1 972.88 950.83 44.13 o -4 4 1 465.99 373.65 15.56 o -3 4 1 12569.03 11952.25 226.50 o -2 4 1 82.16 92.72 7.82 o -1 4 1 2158.73 2669.45 54.04 o 0 4 1 640.96 862.89 20.63 o 1 4 1 1433.25 1946.17 40.76 o 2 4 1 0.03 0.11 5.57 o 3 4 1 1897.01 1925.55 41.89 o 4 4 1 37.87 28.76 8.56 o 5 4 1 3.77 2.08 9.98 o 6 4 1 2.97 3.75 10.61 o 7 4 1 7.02 16.00 13.83 o 8 4 1 14.45 49.75 30.45 o 9 4 1 290.85 318.75 35.68 o 10 4 1 1.47 36.78 36.36 o -10 5 1 42.86 1.16 37.78 o -9 5 1 127.07 102.46 32.29 o -8 5 1 35.14 4.09 23.98 o -7 5 1 396.36 402.31 24.35 o -6 5 1 401.35 405.44 22.04 o -5 5 1 13.53 8.49 9.26 o -4 5 1 1625.60 1567.74 51.19 o -3 5 1 32641.41 31513.67 587.58 o -2 5 1 1622.53 1658.87 36.42 o -1 5 1 6081.16 7425.34 142.35 o 0 5 1 749.61 989.54 23.55 o 1 5 1 46516.29 52079.65 965.31 o 2 5 1 277.68 257.17 11.24 o 3 5 1 17231.75 16828.14 316.53 o 4 5 1 1546.72 1407.12 33.97 o 5 5 1 167.57 166.96 12.82 o 6 5 1 964.36 850.58 38.02 o 7 5 1 18.49 5.01 14.31 o 8 5 1 305.92 271.50 30.03 o 9 5 1 872.94 882.90 88.74 o 10 5 1 158.36 191.20 52.54 o -10 6 1 26.96 18.93 43.54 o -9 6 1 75.96 71.75 33.13 o -8 6 1 88.39 65.69 20.28 o -7 6 1 3.23 -5.75 15.66 o -6 6 1 75.71 83.61 13.44 o -5 6 1 26.26 24.89 10.33 o -4 6 1 10612.59 10367.24 199.11 o -3 6 1 46.35 55.07 8.95 o -2 6 1 86.06 118.34 9.08 o -1 6 1 18.52 14.70 8.10 o 0 6 1 15610.30 18815.37 352.51 o 1 6 1 85.00 108.31 10.45 o 2 6 1 2117.73 2458.14 58.10 o 3 6 1 225.21 238.26 13.77 o 4 6 1 1704.09 1624.71 86.26 o 5 6 1 11.97 12.22 10.52 o 6 6 1 134.90 146.51 17.24 o 7 6 1 20.47 12.67 17.56 o 8 6 1 16.13 -21.38 21.38 o 10 6 1 213.20 302.85 67.93 o -10 7 1 288.37 295.07 65.31 o -9 7 1 4.01 3.74 28.47 o -8 7 1 280.65 326.85 31.04 o -7 7 1 42.73 69.43 18.30 o -6 7 1 253.39 248.59 22.54 o -5 7 1 478.78 472.45 21.63 o -4 7 1 7.73 8.59 12.54 o -3 7 1 1172.96 1138.13 28.86 o -2 7 1 4168.37 4495.08 81.71 o -1 7 1 1413.16 1641.56 36.81 o 0 7 1 5186.14 6909.31 133.74 o 1 7 1 3258.51 3889.06 78.16 o 2 7 1 1800.92 2211.32 47.66 o 3 7 1 116.74 141.66 31.46 o 4 7 1 994.33 908.73 25.68 o 5 7 1 29.92 31.66 11.02 o 6 7 1 535.74 538.84 25.69 o 7 7 1 122.81 96.53 25.75 o 8 7 1 1177.44 1246.18 45.52 o 9 7 1 8.12 4.88 37.52 o -9 8 1 474.99 473.08 65.00 o -8 8 1 16.22 16.13 23.01 o -7 8 1 844.42 909.74 40.47 o -6 8 1 96.68 83.72 14.36 o -5 8 1 406.20 385.95 18.49 o -4 8 1 330.96 331.80 16.30 o -3 8 1 203.23 247.28 13.14 o -2 8 1 1809.97 2034.78 45.12 o -1 8 1 18809.13 22307.61 439.45 o 0 8 1 3589.83 4392.31 81.30 o 1 8 1 10621.36 11916.20 226.65 o 2 8 1 168.93 153.45 11.44 o 3 8 1 146.81 178.09 12.24 o 4 8 1 56.15 39.04 10.01 o 5 8 1 4592.30 4824.46 98.83 o 6 8 1 27.97 -4.35 13.28 o 7 8 1 4511.93 4809.86 115.85 o 8 8 1 241.62 250.52 41.67 o 9 8 1 12.23 43.96 44.68 o -9 9 1 17.48 18.26 44.49 o -8 9 1 23.45 19.22 25.76 o -7 9 1 2123.39 2102.46 71.66 o -6 9 1 383.92 375.09 22.40 o -5 9 1 3246.90 3063.60 66.90 o -4 9 1 14.59 2.78 9.33 o -3 9 1 3910.33 4122.79 84.45 o -2 9 1 409.75 472.28 17.58 o -1 9 1 4390.69 5391.74 106.86 o 0 9 1 0.53 0.43 6.82 o 1 9 1 529.67 564.21 18.46 o 2 9 1 23.14 13.41 8.55 o 3 9 1 3474.28 3404.32 80.45 o 4 9 1 8.90 -2.25 9.17 o 5 9 1 2006.71 1834.53 44.68 o 6 9 1 75.25 47.64 15.98 o 7 9 1 126.28 144.96 30.41 o 8 9 1 18.97 8.71 30.35 o 9 9 1 106.17 198.88 57.42 o -9 10 1 3.28 -19.06 30.14 o -8 10 1 32.38 61.21 32.62 o -7 10 1 455.90 433.58 31.85 o -6 10 1 125.40 115.34 17.02 o -5 10 1 201.27 208.76 17.65 o -4 10 1 7003.29 6925.83 172.28 o -3 10 1 132.10 123.77 11.92 o -2 10 1 2188.83 2198.91 49.23 o -1 10 1 383.96 424.85 16.67 o 0 10 1 32316.22 38151.14 659.46 o 1 10 1 1921.36 2243.57 49.65 o 2 10 1 603.32 666.25 38.31 o 3 10 1 465.55 425.80 25.87 o 4 10 1 5030.98 4978.24 119.53 o 5 10 1 462.00 425.92 19.98 o 6 10 1 809.60 806.56 42.23 o 7 10 1 501.78 499.96 41.41 o 8 10 1 310.81 307.85 41.09 o 9 10 1 11.09 62.24 54.13 o -9 11 1 3.80 -32.67 32.67 o -8 11 1 37.26 52.31 43.78 o -7 11 1 90.87 126.78 30.67 o -6 11 1 18.58 35.92 18.51 o -5 11 1 26.16 -4.29 12.68 o -4 11 1 9.74 26.70 11.47 o -3 11 1 684.19 719.87 23.61 o -2 11 1 4270.08 4793.06 97.34 o -1 11 1 451.08 500.91 17.30 o 0 11 1 1.88 -7.38 8.49 o 1 11 1 393.94 490.18 19.23 o 2 11 1 30.43 17.34 10.88 o 3 11 1 773.22 771.84 24.63 o 4 11 1 228.18 217.89 15.93 o 5 11 1 16.18 4.20 18.46 o 6 11 1 109.70 139.78 29.43 o 7 11 1 2.61 28.13 26.14 o 8 11 1 472.44 439.45 46.78 o 9 11 1 25.88 25.87 48.53 o -9 12 1 41.60 15.00 51.85 o -8 12 1 234.19 260.90 40.17 o -7 12 1 21.49 8.40 26.72 o -6 12 1 122.44 117.57 29.24 o -5 12 1 1066.36 1044.57 35.65 o -4 12 1 2967.53 3003.42 73.90 o -3 12 1 1278.33 1430.75 37.09 o -2 12 1 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