#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233509.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_2233509_Fobs loop_ _publ_author_name 'Wang, Ying-Chun' _publ_section_title ; Di-\m-chlorido-bis{bis[4-(adamantan-1-ylcarbamoyl)pyridine-\kN]chloridocopper(II)} hemihydrate ; _journal_coeditor_code HY2504 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m147 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.221 _cell_angle_beta 95.993 _cell_angle_gamma 96.727 _cell_length_a 6.7390 _cell_length_b 11.1490 _cell_length_c 21.8140 _exptl_crystal_F_000 683.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hy2504Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P -1 R = 0.07' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.59 _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, -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 2 0 0 1761.20 2192.16 32.95 o 3 0 0 816.09 699.90 34.01 o 4 0 0 117.17 107.95 16.11 o 5 0 0 1.52 7.28 10.43 o 6 0 0 8.92 11.07 10.12 o 7 0 0 36.07 22.28 11.60 o 8 0 0 60.64 94.76 33.05 o -8 1 0 234.91 372.91 66.36 o -7 1 0 86.87 60.85 25.28 o -6 1 0 497.89 524.77 59.46 o -5 1 0 1147.69 1235.36 47.02 o -4 1 0 2151.56 2078.89 79.70 o -3 1 0 126.88 159.77 12.02 o -2 1 0 58.53 28.36 4.56 o -1 1 0 1148.08 568.31 11.86 o 1 1 0 3934.80 2882.92 15.92 o 2 1 0 675.03 386.44 12.38 o 3 1 0 1231.52 1303.76 54.48 o 4 1 0 245.90 204.03 20.93 o 5 1 0 172.18 168.33 23.08 o 6 1 0 3.61 40.94 13.12 o 7 1 0 101.33 104.51 20.06 o 8 1 0 22.62 22.64 15.57 o -8 2 0 75.64 65.67 19.94 o -7 2 0 112.48 99.48 28.50 o -6 2 0 181.53 119.81 23.29 o -5 2 0 589.29 626.79 21.36 o -4 2 0 18.19 52.46 11.28 o -3 2 0 16.09 40.06 6.33 o -2 2 0 667.23 718.71 19.06 o -1 2 0 102.13 186.55 10.64 o 0 2 0 2794.15 2132.84 21.47 o 1 2 0 6134.87 6786.13 45.97 o 2 2 0 1306.35 1168.59 24.97 o 3 2 0 37.29 67.69 9.90 o 4 2 0 120.34 121.01 17.02 o 5 2 0 227.11 191.81 22.05 o 6 2 0 169.18 156.85 22.58 o 7 2 0 98.67 91.31 23.46 o -8 3 0 11.53 28.39 19.23 o -7 3 0 57.98 85.65 40.22 o -6 3 0 439.64 486.48 36.41 o -5 3 0 86.52 71.04 15.78 o -4 3 0 254.27 284.87 17.32 o -3 3 0 3.42 3.92 11.06 o -2 3 0 1433.57 1517.11 36.40 o -1 3 0 1550.89 1655.10 29.87 o 0 3 0 1276.89 1475.90 22.78 o 1 3 0 6987.64 6659.52 58.33 o 2 3 0 2788.16 2893.93 48.96 o 3 3 0 1225.81 1248.52 33.11 o 4 3 0 1506.26 1465.71 47.95 o 5 3 0 1064.07 1074.21 48.47 o 6 3 0 197.10 124.12 20.67 o 7 3 0 21.77 19.00 9.63 o -8 4 0 30.63 33.44 29.09 o -7 4 0 294.43 266.04 34.13 o -6 4 0 255.63 245.70 42.20 o -5 4 0 121.06 108.35 9.69 o -4 4 0 453.87 412.06 30.74 o -3 4 0 2197.96 1879.71 53.11 o -2 4 0 2684.52 2468.42 65.80 o -1 4 0 617.78 516.74 12.07 o 0 4 0 960.26 1092.77 27.60 o 1 4 0 873.58 731.95 96.95 o 2 4 0 868.43 967.05 35.55 o 3 4 0 5.44 11.59 5.30 o 4 4 0 36.78 31.89 24.11 o 5 4 0 664.07 812.11 34.65 o 6 4 0 32.13 38.01 11.45 o 7 4 0 4.39 7.74 24.04 o -8 5 0 64.49 126.24 37.53 o -7 5 0 391.67 404.98 45.10 o -6 5 0 100.37 160.88 39.20 o -5 5 0 13.47 29.27 40.90 o -4 5 0 544.68 538.74 58.80 o -3 5 0 2058.68 2056.55 89.12 o -2 5 0 900.81 863.56 27.96 o -1 5 0 30.23 31.82 5.24 o 0 5 0 305.09 427.10 11.50 o 1 5 0 10.99 21.62 17.61 o 2 5 0 7.41 14.99 8.57 o 3 5 0 311.59 311.86 26.22 o 4 5 0 515.96 448.49 51.91 o 5 5 0 195.28 163.99 28.48 o 6 5 0 137.29 36.78 20.85 o 7 5 0 32.08 48.50 23.21 o -7 6 0 155.62 183.51 32.45 o -6 6 0 29.31 44.24 17.87 o -5 6 0 186.00 161.10 26.65 o -4 6 0 26.98 24.15 5.12 o -3 6 0 2.86 7.00 3.33 o -2 6 0 4.31 8.01 4.26 o -1 6 0 363.00 352.57 15.32 o 0 6 0 36.99 32.80 5.40 o 1 6 0 4.14 9.87 24.31 o 2 6 0 639.38 733.61 73.71 o 3 6 0 701.87 832.83 42.56 o 4 6 0 135.49 145.49 62.31 o 5 6 0 19.07 61.62 21.46 o 6 6 0 103.37 200.59 58.15 o -7 7 0 68.24 74.86 25.74 o -6 7 0 28.48 25.40 16.52 o -5 7 0 405.81 429.26 60.22 o -4 7 0 9.64 12.05 7.91 o -3 7 0 539.99 563.43 52.60 o -2 7 0 2690.24 2684.98 62.25 o -1 7 0 1731.51 1572.41 52.72 o 0 7 0 454.91 369.57 26.66 o 1 7 0 465.95 453.70 74.40 o 2 7 0 261.93 240.52 47.19 o 3 7 0 2512.76 2594.71 71.90 o 4 7 0 15.50 15.23 14.03 o 5 7 0 9.45 13.35 16.55 o 6 7 0 67.18 147.90 32.85 o -7 8 0 1.13 31.20 14.50 o -6 8 0 429.28 464.83 48.29 o -5 8 0 1086.62 1054.29 113.88 o -4 8 0 61.14 120.33 32.00 o -3 8 0 690.77 617.99 21.99 o -2 8 0 1250.11 1196.22 41.97 o -1 8 0 549.02 634.55 35.91 o 0 8 0 289.19 299.50 28.77 o 1 8 0 460.28 511.84 54.90 o 2 8 0 20.37 5.95 14.48 o 3 8 0 1767.77 1853.77 57.39 o 4 8 0 102.25 136.23 31.81 o 5 8 0 57.16 70.60 31.74 o 6 8 0 0.02 38.85 13.33 o -6 9 0 202.19 175.38 36.35 o -5 9 0 277.28 225.45 32.44 o -4 9 0 1.49 8.99 15.43 o -3 9 0 419.97 357.83 47.22 o -2 9 0 278.70 312.07 32.49 o -1 9 0 45.12 52.34 13.68 o 0 9 0 185.17 182.21 19.16 o 1 9 0 2.40 21.38 12.96 o 2 9 0 28.59 70.39 42.76 o 3 9 0 87.23 120.44 41.55 o 4 9 0 211.33 198.85 55.54 o 5 9 0 41.17 18.01 12.40 o -6 10 0 7.03 9.50 32.28 o -5 10 0 52.18 22.49 15.73 o -4 10 0 0.69 12.87 19.73 o -3 10 0 99.90 109.68 26.19 o -2 10 0 88.87 96.23 17.56 o -1 10 0 463.42 440.10 50.12 o 0 10 0 440.82 434.17 80.03 o 1 10 0 88.08 91.24 23.52 o 2 10 0 3.07 28.97 16.15 o 3 10 0 87.36 56.11 24.28 o 4 10 0 554.21 497.41 105.55 o -5 11 0 123.61 142.66 34.16 o -4 11 0 159.33 134.44 36.69 o -3 11 0 144.06 157.48 36.29 o -2 11 0 52.87 69.88 14.15 o -1 11 0 47.35 59.72 28.68 o 0 11 0 125.06 155.34 34.06 o 1 11 0 37.54 42.98 21.18 o 2 11 0 84.75 108.15 30.01 o 3 11 0 42.98 46.11 20.92 o 4 11 0 273.52 283.40 64.95 o -4 12 0 173.62 247.17 38.57 o -3 12 0 102.91 78.96 29.83 o -2 12 0 85.63 77.02 33.67 o -1 12 0 408.74 430.55 93.28 o 0 12 0 256.87 303.20 59.82 o 1 12 0 15.92 13.50 14.56 o 2 12 0 48.31 71.87 54.46 o 3 12 0 6.44 65.09 24.35 o -3 13 0 27.94 10.27 20.91 o -2 13 0 349.90 393.25 123.33 o -1 13 0 23.45 44.02 17.53 o 0 13 0 15.44 34.58 16.42 o 1 13 0 4.68 30.84 18.53 o -1 -13 1 149.59 104.36 31.42 o 0 -13 1 0.80 1.26 22.65 o 1 -13 1 47.44 30.65 24.81 o 2 -13 1 183.18 187.59 71.29 o 3 -13 1 102.03 137.26 53.16 o -3 -12 1 4.73 42.30 15.79 o -2 -12 1 15.09 26.38 13.58 o -1 -12 1 30.64 50.09 24.86 o 0 -12 1 111.45 184.76 36.60 o 1 -12 1 316.39 235.23 48.82 o 2 -12 1 211.64 230.35 83.88 o 3 -12 1 92.07 102.47 49.44 o 4 -12 1 55.96 58.51 19.30 o -4 -11 1 139.99 120.90 28.13 o -3 -11 1 4.41 43.75 24.18 o -2 -11 1 0.56 35.45 13.39 o -1 -11 1 199.54 182.60 42.50 o 0 -11 1 585.66 608.94 104.11 o 1 -11 1 383.70 470.95 83.47 o 2 -11 1 34.87 52.55 11.26 o 3 -11 1 159.27 288.15 50.95 o 4 -11 1 277.35 246.74 48.74 o 5 -11 1 125.63 130.78 21.86 o -4 -10 1 346.15 336.07 72.97 o -3 -10 1 154.37 228.40 63.16 o -2 -10 1 3.36 5.61 12.67 o -1 -10 1 138.11 128.11 25.73 o 0 -10 1 134.33 93.69 40.31 o 1 -10 1 24.78 13.20 12.04 o 2 -10 1 5.46 13.55 12.88 o 3 -10 1 109.89 93.49 17.02 o 4 -10 1 393.60 442.48 40.71 o 5 -10 1 1.01 24.03 18.02 o 6 -10 1 2.98 25.55 18.12 o -5 -9 1 102.63 75.45 23.72 o -4 -9 1 62.12 74.60 22.96 o -3 -9 1 19.86 23.07 13.01 o -2 -9 1 44.12 66.90 16.49 o -1 -9 1 243.96 277.69 57.04 o 0 -9 1 2.74 9.38 3.97 o 1 -9 1 2.31 17.69 7.83 o 2 -9 1 8.75 27.30 12.64 o 3 -9 1 9.60 16.32 5.71 o 4 -9 1 41.79 35.92 16.74 o 5 -9 1 436.04 448.47 41.66 o 6 -9 1 351.22 418.92 50.31 o -6 -8 1 10.69 47.73 33.64 o -5 -8 1 73.12 96.64 38.08 o -4 -8 1 0.04 11.10 21.33 o -3 -8 1 2.94 17.92 17.31 o -2 -8 1 946.32 1033.94 56.89 o -1 -8 1 5.96 19.91 10.30 o 0 -8 1 199.31 177.93 17.54 o 1 -8 1 252.93 235.36 18.54 o 2 -8 1 413.51 415.04 35.05 o 3 -8 1 29.19 35.74 19.29 o 4 -8 1 966.15 1102.42 82.61 o 5 -8 1 416.80 392.58 65.34 o 6 -8 1 606.73 681.92 126.28 o 7 -8 1 37.33 46.43 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2021.90 2305.26 65.30 o 0 -5 1 1807.33 1655.06 32.78 o 1 -5 1 73.90 61.65 5.89 o 2 -5 1 89.79 99.13 14.72 o 3 -5 1 266.25 265.90 9.90 o 4 -5 1 2.36 2.21 17.22 o 5 -5 1 7.77 29.45 20.90 o 6 -5 1 170.10 167.24 27.71 o 7 -5 1 238.69 269.40 48.64 o -7 -4 1 12.88 12.38 28.97 o -6 -4 1 595.22 752.77 111.40 o -5 -4 1 468.44 539.97 33.23 o -4 -4 1 19.19 17.75 10.63 o -3 -4 1 2.46 6.69 4.73 o -2 -4 1 869.33 925.12 32.83 o -1 -4 1 3.42 9.29 8.58 o 0 -4 1 781.10 837.88 19.29 o 1 -4 1 50.94 41.61 7.83 o 2 -4 1 2209.34 1955.39 67.18 o 3 -4 1 2517.29 2266.22 38.77 o 4 -4 1 599.42 540.22 50.47 o 5 -4 1 29.39 42.74 19.68 o 6 -4 1 241.51 172.71 43.76 o 7 -4 1 93.65 34.42 34.58 o 8 -4 1 1.53 23.45 20.22 o -7 -3 1 68.00 37.80 11.17 o -6 -3 1 171.73 119.79 23.58 o -5 -3 1 727.67 845.45 41.28 o -4 -3 1 317.50 345.07 38.41 o -3 -3 1 1505.28 1288.30 56.57 o -2 -3 1 4169.61 4064.98 94.65 o -1 -3 1 2365.52 2118.81 47.07 o 0 -3 1 53.38 72.38 6.57 o 1 -3 1 2485.41 2867.50 21.72 o 2 -3 1 264.64 318.39 7.98 o 3 -3 1 6057.41 5896.91 70.10 o 4 -3 1 55.60 47.88 7.07 o 5 -3 1 3.05 19.98 9.74 o 6 -3 1 184.40 199.30 32.50 o 7 -3 1 6.38 49.26 15.67 o 8 -3 1 78.55 104.65 38.51 o -8 -2 1 4.16 31.26 12.71 o -7 -2 1 43.08 45.10 14.68 o -6 -2 1 2.00 13.31 15.43 o -5 -2 1 181.71 165.16 27.45 o -4 -2 1 29.36 26.44 10.03 o -3 -2 1 2088.26 2112.55 52.11 o -2 -2 1 4858.34 4140.63 30.34 o -1 -2 1 9713.13 10522.64 75.55 o 0 -2 1 2497.14 3308.09 18.62 o 1 -2 1 235.13 466.88 14.81 o 2 -2 1 271.94 350.43 16.40 o 3 -2 1 0.14 15.56 7.41 o 4 -2 1 188.86 202.79 24.90 o 5 -2 1 245.91 231.20 21.26 o 6 -2 1 91.61 86.23 15.23 o 7 -2 1 0.31 32.56 33.25 o 8 -2 1 34.50 57.35 18.48 o -8 -1 1 0.10 4.70 19.50 o -7 -1 1 184.68 199.78 34.79 o -6 -1 1 169.26 188.00 29.99 o -5 -1 1 3.26 7.85 16.66 o -4 -1 1 442.30 373.80 27.77 o -3 -1 1 371.24 467.04 25.78 o -2 -1 1 698.28 1040.57 24.35 o -1 -1 1 592.00 992.67 15.92 o 1 -1 1 6994.44 5468.90 25.72 o 2 -1 1 2887.85 3488.08 44.60 o 3 -1 1 2625.32 3055.55 216.00 o 4 -1 1 1084.99 1027.45 55.57 o 5 -1 1 1382.76 1338.74 39.55 o 6 -1 1 202.37 208.33 28.86 o 7 -1 1 209.76 226.35 32.12 o 8 -1 1 122.10 73.53 43.59 o -8 0 1 14.31 41.41 15.98 o -7 0 1 2.39 6.78 12.42 o -6 0 1 4.96 17.21 10.17 o -5 0 1 89.85 86.98 26.20 o -4 0 1 1540.33 1473.77 46.04 o -3 0 1 367.32 285.87 19.57 o -2 0 1 652.38 786.52 19.29 o 2 0 1 1166.46 1391.37 29.39 o 3 0 1 1574.97 1512.00 58.18 o 4 0 1 988.13 794.08 45.98 o 5 0 1 161.42 154.61 18.54 o 6 0 1 111.79 92.51 26.26 o 7 0 1 123.02 126.12 23.13 o 8 0 1 116.86 72.71 18.26 o -8 1 1 27.98 52.50 15.72 o -7 1 1 74.27 85.16 17.39 o -6 1 1 34.11 13.70 10.57 o -5 1 1 99.58 122.56 26.09 o -4 1 1 729.51 807.87 25.26 o -3 1 1 1738.92 1910.03 54.75 o -2 1 1 158.83 106.40 7.65 o -1 1 1 7374.40 8485.51 44.35 o 1 1 1 15079.65 15183.24 98.42 o 2 1 1 1449.49 1117.41 22.64 o 3 1 1 1935.67 1987.60 46.06 o 4 1 1 316.17 238.32 27.33 o 5 1 1 46.73 48.15 16.13 o 6 1 1 2.62 11.77 12.12 o 7 1 1 43.36 44.47 14.89 o 8 1 1 5.62 52.45 18.93 o -8 2 1 151.35 118.61 28.44 o -7 2 1 7.30 52.19 24.12 o -6 2 1 423.45 457.05 23.69 o -5 2 1 1468.49 1508.66 58.03 o -4 2 1 800.26 710.92 25.03 o -3 2 1 599.00 696.95 28.55 o -2 2 1 4655.87 4794.31 32.35 o -1 2 1 2.04 19.88 4.95 o 0 2 1 1076.31 1218.24 18.38 o 1 2 1 1298.29 1523.36 26.14 o 2 2 1 87.35 81.28 10.63 o 3 2 1 34.82 38.59 16.22 o 4 2 1 3.15 8.93 12.95 o 5 2 1 15.63 20.71 14.62 o 6 2 1 45.15 58.97 14.73 o 7 2 1 2.77 12.24 24.04 o -8 3 1 0.32 26.19 19.84 o -7 3 1 244.31 219.36 34.94 o -6 3 1 166.54 151.34 32.40 o -5 3 1 222.09 226.88 28.33 o -4 3 1 267.66 249.55 18.10 o -3 3 1 244.23 281.84 17.00 o -2 3 1 325.41 286.16 16.05 o -1 3 1 201.47 144.78 12.45 o 0 3 1 206.57 319.47 11.74 o 1 3 1 3187.20 3083.08 54.58 o 2 3 1 4433.25 4408.50 44.90 o 3 3 1 547.85 496.47 31.26 o 4 3 1 822.65 873.19 32.74 o 5 3 1 2307.08 2197.18 67.30 o 6 3 1 598.21 521.77 29.65 o 7 3 1 4.80 32.41 12.57 o -8 4 1 15.90 55.22 36.35 o -7 4 1 239.92 208.57 32.99 o -6 4 1 280.40 281.61 53.42 o -5 4 1 306.69 295.77 38.99 o -4 4 1 2137.53 2033.83 110.09 o -3 4 1 2369.58 2232.21 64.95 o -2 4 1 1549.52 1538.95 35.45 o -1 4 1 287.74 386.96 14.99 o 0 4 1 874.20 1006.50 20.68 o 1 4 1 8175.29 8267.80 208.06 o 2 4 1 897.51 954.73 33.52 o 3 4 1 3.21 11.96 6.29 o 4 4 1 170.09 213.84 24.05 o 5 4 1 105.98 95.80 16.48 o 6 4 1 68.07 75.22 23.58 o 7 4 1 8.71 25.03 20.55 o -8 5 1 13.13 53.57 23.72 o -7 5 1 243.11 209.00 47.30 o -6 5 1 389.10 286.27 73.27 o -5 5 1 258.10 228.45 35.17 o -4 5 1 1546.74 1653.20 49.64 o -3 5 1 1886.20 1898.53 55.86 o -2 5 1 1718.73 1613.95 54.32 o -1 5 1 129.17 159.43 17.04 o 0 5 1 597.75 539.46 13.75 o 1 5 1 844.49 904.33 47.42 o 2 5 1 416.25 545.94 57.43 o 3 5 1 299.41 262.73 20.53 o 4 5 1 2.15 14.40 17.59 o 5 5 1 306.23 314.74 35.44 o 6 5 1 10.32 92.90 25.14 o 7 5 1 18.73 25.77 17.50 o -7 6 1 208.05 189.98 37.95 o -6 6 1 151.73 142.85 32.25 o -5 6 1 19.44 59.57 33.25 o -4 6 1 148.07 144.95 14.58 o -3 6 1 14.54 12.11 7.69 o -2 6 1 41.53 56.38 12.80 o -1 6 1 18.24 24.53 11.33 o 0 6 1 600.40 595.51 14.77 o 1 6 1 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