#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012791.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_2012791_Fobs loop_ _publ_author_name 'Halcrow, Malcolm A.' 'Kilner, Colin A.' _publ_section_title ; [2,6-Bis(3,5-dimethylpyrazol-1-ylmethyl)pyridine]iodocopper(I) dichloromethane solvate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m424 _journal_page_last m426 _journal_volume 58 _journal_year 2002 _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 95.414 _cell_angle_gamma 90.000 _cell_length_a 8.4293 _cell_length_b 18.8330 _cell_length_c 13.9401 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file bm1500Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mh58 at 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.82 _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 31065.97 31850.93 1260.19 o 3 0 0 10345.91 9752.00 320.77 o 4 0 0 597.03 531.40 32.80 o 5 0 0 43099.35 44096.54 1114.14 o 6 0 0 9036.16 8977.21 406.75 o 7 0 0 143.75 146.79 39.65 o 8 0 0 72.89 32.09 30.91 o 9 0 0 1141.95 1184.65 141.99 o 10 0 0 2407.85 2767.95 335.95 o 2 1 0 23536.19 23767.87 566.26 o 3 1 0 3663.50 3279.05 75.67 o 4 1 0 8937.33 8663.39 165.96 o 5 1 0 4910.28 5147.25 105.04 o 6 1 0 17320.95 17997.84 419.27 o 7 1 0 2866.34 2819.17 112.45 o 8 1 0 933.56 932.28 55.24 o 9 1 0 958.50 1069.04 84.70 o 10 1 0 230.83 170.73 84.05 o 1 2 0 8069.76 7033.98 1068.68 o 2 2 0 1470.45 1600.12 41.11 o 3 2 0 85.23 103.87 10.21 o 4 2 0 5198.18 4155.12 100.67 o 5 2 0 9648.88 9075.81 183.66 o 6 2 0 4491.66 4897.85 122.32 o 7 2 0 21.48 63.66 19.05 o 8 2 0 975.56 949.31 39.63 o 9 2 0 915.98 999.96 66.83 o 10 2 0 1330.20 1614.18 195.29 o 1 3 0 521.41 518.80 13.43 o 2 3 0 3957.09 3180.62 80.06 o 3 3 0 1418.67 1593.88 46.01 o 4 3 0 5516.01 5829.98 134.65 o 5 3 0 467.40 505.13 19.71 o 6 3 0 2370.63 2401.53 103.92 o 7 3 0 723.67 646.05 33.63 o 8 3 0 18.41 30.16 23.80 o 9 3 0 353.00 279.54 74.75 o 10 3 0 10.01 -0.96 65.67 o 0 4 0 6903.77 6304.22 291.20 o 1 4 0 6062.74 5599.33 153.86 o 2 4 0 12315.08 12526.28 306.61 o 3 4 0 5.15 39.96 9.69 o 4 4 0 697.30 870.78 25.39 o 5 4 0 4592.64 4851.28 112.58 o 6 4 0 16.12 0.99 13.70 o 7 4 0 2552.64 2743.79 81.04 o 8 4 0 526.13 518.30 38.44 o 9 4 0 4.37 31.48 33.64 o 10 4 0 168.49 152.57 78.25 o 1 5 0 11701.50 12179.96 290.87 o 2 5 0 320.44 235.08 11.04 o 3 5 0 2503.08 2320.59 58.13 o 4 5 0 2850.42 2872.56 62.10 o 5 5 0 6.52 7.25 13.01 o 6 5 0 48.71 68.07 14.33 o 7 5 0 192.38 180.10 20.95 o 8 5 0 104.00 79.10 21.76 o 9 5 0 332.58 413.64 90.68 o 10 5 0 27.47 -36.58 75.14 o 0 6 0 81384.45 77511.60 2700.64 o 1 6 0 408.22 518.38 16.68 o 2 6 0 195.77 158.14 8.49 o 3 6 0 4453.66 3770.62 90.05 o 4 6 0 3487.44 3274.60 88.36 o 5 6 0 7334.42 7507.86 177.99 o 6 6 0 78.93 96.07 18.10 o 7 6 0 258.46 248.68 25.77 o 8 6 0 22.96 22.52 21.10 o 9 6 0 111.19 136.89 40.33 o 10 6 0 432.94 463.85 102.20 o 1 7 0 3916.00 3707.74 89.92 o 2 7 0 415.27 429.89 20.17 o 3 7 0 3724.16 3758.90 82.78 o 4 7 0 2757.67 2632.65 60.08 o 5 7 0 2441.05 2513.81 67.27 o 6 7 0 12873.91 13150.08 361.24 o 7 7 0 1880.40 1969.16 64.62 o 8 7 0 500.31 464.84 29.13 o 9 7 0 298.43 240.90 62.70 o 10 7 0 1.29 -28.52 63.85 o 0 8 0 60384.14 61823.72 2239.73 o 1 8 0 22695.86 21189.43 479.58 o 2 8 0 560.01 583.39 17.00 o 3 8 0 4668.07 4392.11 120.65 o 4 8 0 3649.58 3504.05 73.94 o 5 8 0 13008.45 13314.43 308.90 o 6 8 0 6898.74 7109.50 214.09 o 7 8 0 162.69 141.79 22.33 o 8 8 0 1289.44 1036.38 62.55 o 9 8 0 459.50 530.62 72.35 o 10 8 0 1298.46 1098.19 88.34 o 1 9 0 2518.36 2401.63 60.06 o 2 9 0 1781.94 1931.63 51.04 o 3 9 0 2361.27 2071.21 57.56 o 4 9 0 3475.74 3576.18 101.84 o 5 9 0 2192.32 2341.80 74.83 o 6 9 0 6102.56 6371.32 203.74 o 7 9 0 930.34 964.50 46.72 o 8 9 0 493.89 543.23 36.42 o 9 9 0 517.37 665.69 65.03 o 10 9 0 81.71 30.49 37.09 o 0 10 0 39820.55 38138.70 2107.55 o 1 10 0 3968.13 3888.93 100.34 o 2 10 0 2297.54 2290.91 53.01 o 3 10 0 915.53 947.85 28.49 o 4 10 0 1749.29 1613.03 50.11 o 5 10 0 9777.56 10123.44 304.37 o 6 10 0 1534.65 1682.04 62.15 o 7 10 0 215.42 271.67 32.81 o 8 10 0 341.66 306.44 49.27 o 9 10 0 641.99 717.74 66.60 o 1 11 0 31228.64 32160.47 733.07 o 2 11 0 8952.22 8825.13 171.24 o 3 11 0 829.06 833.26 25.10 o 4 11 0 11564.79 11861.14 326.63 o 5 11 0 202.37 205.35 17.44 o 6 11 0 3197.46 3271.56 107.72 o 7 11 0 222.04 154.67 26.32 o 8 11 0 310.11 277.26 65.19 o 9 11 0 171.82 185.94 71.86 o 0 12 0 3909.20 4418.90 182.65 o 1 12 0 1945.40 1901.59 51.82 o 2 12 0 7097.69 7626.89 183.90 o 3 12 0 4567.57 4858.74 127.28 o 4 12 0 2459.94 2516.32 90.63 o 5 12 0 4747.21 4959.31 172.35 o 6 12 0 1074.32 958.89 39.21 o 7 12 0 1896.69 1976.85 75.60 o 8 12 0 1690.13 1731.81 163.68 o 9 12 0 285.60 266.80 72.36 o 1 13 0 1529.05 1534.83 48.89 o 2 13 0 1333.71 1348.02 40.82 o 3 13 0 1335.20 1292.12 37.74 o 4 13 0 4003.25 4275.60 143.08 o 5 13 0 0.55 3.70 18.61 o 6 13 0 901.72 876.19 51.34 o 7 13 0 423.61 440.03 49.31 o 8 13 0 322.28 289.96 65.23 o 9 13 0 643.61 561.63 71.89 o 0 14 0 107.70 63.66 16.08 o 1 14 0 715.85 755.65 34.86 o 2 14 0 4576.01 4710.26 105.49 o 3 14 0 1246.45 1138.06 31.32 o 4 14 0 7.11 -4.72 15.01 o 5 14 0 158.55 131.91 20.41 o 6 14 0 102.23 117.70 22.78 o 7 14 0 682.15 632.21 42.39 o 8 14 0 245.57 213.00 95.09 o 1 15 0 0.33 15.93 8.90 o 2 15 0 678.05 676.82 22.99 o 3 15 0 39.16 47.27 12.08 o 4 15 0 66.45 85.86 17.89 o 5 15 0 36.65 68.76 22.89 o 6 15 0 23.09 0.04 23.58 o 7 15 0 83.90 33.01 39.06 o 8 15 0 137.08 128.54 59.24 o 0 16 0 6062.38 5935.87 279.00 o 1 16 0 1209.50 1312.89 59.64 o 2 16 0 693.60 649.42 22.90 o 3 16 0 257.95 320.44 19.00 o 4 16 0 259.30 295.82 22.67 o 5 16 0 1701.61 1581.98 61.45 o 6 16 0 773.38 727.29 49.43 o 7 16 0 401.99 349.10 35.79 o 8 16 0 50.38 6.74 36.51 o 1 17 0 197.85 267.10 16.70 o 2 17 0 111.14 112.66 15.18 o 3 17 0 182.31 151.58 18.40 o 4 17 0 114.99 96.48 15.98 o 5 17 0 557.98 543.60 35.39 o 6 17 0 1052.45 1035.68 68.99 o 7 17 0 61.57 46.89 42.81 o 0 18 0 4084.33 4284.98 243.47 o 1 18 0 884.82 884.51 45.80 o 2 18 0 373.16 342.82 26.46 o 3 18 0 2.09 -11.85 11.85 o 4 18 0 1648.58 1595.59 61.58 o 5 18 0 2819.69 2756.22 117.76 o 6 18 0 867.28 781.99 44.43 o 7 18 0 87.03 66.66 66.50 o 1 19 0 1920.82 1878.92 74.94 o 2 19 0 2468.95 2453.41 81.83 o 3 19 0 388.43 356.24 24.34 o 4 19 0 2863.27 2911.06 117.18 o 5 19 0 0.09 -16.66 26.63 o 6 19 0 875.36 716.77 95.70 o 0 20 0 4594.53 4408.85 254.09 o 1 20 0 171.49 146.39 14.67 o 2 20 0 2668.14 2652.11 127.49 o 3 20 0 891.79 844.43 42.85 o 4 20 0 477.31 524.85 45.80 o 5 20 0 1778.66 1622.27 111.14 o 6 20 0 167.29 95.14 103.11 o 1 21 0 2104.59 2269.06 132.72 o 2 21 0 615.18 475.70 34.72 o 3 21 0 173.41 200.18 28.77 o 4 21 0 1909.82 1841.18 130.94 o 5 21 0 6.82 57.98 39.36 o 0 22 0 1174.86 1296.90 249.15 o 1 22 0 101.46 198.49 42.54 o 2 22 0 2152.09 2176.08 92.43 o 3 22 0 1773.63 1856.97 103.74 o 4 22 0 35.58 29.51 44.25 o 1 23 0 301.39 247.46 41.26 o 2 23 0 96.50 163.09 53.03 o 3 23 0 297.94 330.45 56.98 o 0 24 0 2.71 116.00 81.17 o 1 24 0 61.11 123.36 47.70 o 2 24 0 646.51 677.42 114.95 o -10 1 1 12.23 19.75 67.20 o -9 1 1 46.29 56.91 49.36 o -8 1 1 177.37 109.79 22.11 o -7 1 1 1271.19 1349.06 51.52 o -6 1 1 36.73 20.86 19.96 o -5 1 1 311.70 335.42 17.41 o -4 1 1 936.95 803.59 29.63 o -3 1 1 37.31 94.51 8.73 o -2 1 1 22352.77 21044.17 595.35 o -1 1 1 5632.48 793.93 1012.81 o 1 1 1 387.22 314.07 76.50 o 2 1 1 794.30 851.63 25.47 o 3 1 1 7697.02 6820.72 152.35 o 4 1 1 1339.01 1092.93 35.46 o 5 1 1 40.40 62.28 12.94 o 6 1 1 253.10 293.55 25.35 o 7 1 1 102.94 129.21 25.37 o 8 1 1 524.45 559.86 38.65 o 9 1 1 550.32 497.51 99.69 o 10 1 1 0.39 -36.94 69.52 o -10 2 1 125.71 162.27 96.44 o -9 2 1 1514.40 1596.75 131.02 o -8 2 1 1828.92 1938.91 77.03 o -7 2 1 129.26 125.25 23.06 o -6 2 1 774.37 727.89 27.15 o -5 2 1 20.46 55.79 12.84 o -4 2 1 7476.82 7310.35 126.71 o -3 2 1 23348.19 22192.54 549.17 o -2 2 1 6678.99 5816.26 148.00 o -1 2 1 9919.79 9467.40 250.40 o 1 2 1 2704.25 2703.12 71.94 o 2 2 1 54.39 179.43 16.02 o 3 2 1 171.85 280.02 19.84 o 4 2 1 3744.51 3999.85 86.20 o 5 2 1 10.55 31.22 15.24 o 6 2 1 3330.09 3443.73 85.52 o 7 2 1 1850.71 1810.03 66.57 o 8 2 1 581.14 540.13 36.00 o 9 2 1 1733.79 1900.33 116.54 o 10 2 1 62.57 -3.29 63.58 o -10 3 1 795.99 836.74 87.73 o -9 3 1 18.22 173.07 61.13 o -8 3 1 4741.51 5005.83 164.48 o -7 3 1 10174.67 10784.96 320.85 o -6 3 1 883.85 792.35 32.19 o -5 3 1 6245.34 6698.09 141.38 o -4 3 1 136.40 148.43 11.63 o -3 3 1 33492.78 32045.47 765.88 o -2 3 1 38399.87 37849.58 941.17 o -1 3 1 6077.90 6099.50 157.27 o 0 3 1 9843.51 9203.73 331.65 o 1 3 1 895.29 917.44 24.02 o 2 3 1 45415.79 43140.86 1142.70 o 3 3 1 23862.72 23253.14 559.58 o 4 3 1 1851.53 2167.68 48.05 o 5 3 1 39.53 75.97 14.46 o 6 3 1 705.71 722.20 29.16 o 7 3 1 10395.79 10915.17 281.26 o 8 3 1 3751.91 3983.59 135.02 o 9 3 1 58.01 59.85 37.98 o 10 3 1 121.11 103.36 44.61 o -10 4 1 70.27 58.23 73.54 o -9 4 1 2507.34 2736.83 277.68 o -8 4 1 2468.22 2737.41 89.73 o -7 4 1 14.28 23.47 15.04 o -6 4 1 423.44 399.12 24.92 o -5 4 1 3525.98 3851.81 84.45 o -4 4 1 25981.49 26023.07 502.86 o -3 4 1 10043.14 10176.01 224.10 o -2 4 1 19421.55 18095.29 411.02 o -1 4 1 81130.45 81185.28 2145.13 o 0 4 1 4310.66 4304.00 119.18 o 1 4 1 89294.39 85276.68 2547.20 o 2 4 1 25897.19 22943.83 557.38 o 3 4 1 3835.20 3737.26 106.55 o 4 4 1 32047.35 30968.24 737.69 o 5 4 1 4361.30 4585.16 116.03 o 6 4 1 3015.50 2904.04 77.85 o 7 4 1 4884.84 4895.79 149.22 o 8 4 1 787.01 751.62 44.17 o 9 4 1 2614.14 2692.59 176.51 o 10 4 1 12.49 2.07 64.38 o -10 5 1 918.75 1072.04 109.97 o -9 5 1 36.26 53.75 61.77 o -8 5 1 2338.42 2314.38 69.58 o -7 5 1 12193.17 12959.53 338.76 o -6 5 1 2910.14 2870.61 74.78 o -5 5 1 2167.20 2209.89 51.59 o -4 5 1 325.16 335.78 18.72 o -3 5 1 9800.79 10022.63 234.80 o -2 5 1 47866.47 45151.17 1019.85 o -1 5 1 7037.48 6289.74 166.25 o 0 5 1 151.11 197.28 6.58 o 1 5 1 989.50 686.82 21.96 o 2 5 1 17543.05 16987.99 417.68 o 3 5 1 45734.98 44416.52 1042.04 o 4 5 1 1084.49 996.35 31.27 o 5 5 1 2980.11 2765.29 62.06 o 6 5 1 551.69 605.62 26.76 o 7 5 1 6003.29 6280.59 185.00 o 8 5 1 3676.60 4073.67 133.35 o 9 5 1 270.17 288.00 75.95 o 10 5 1 408.01 410.49 70.05 o -10 6 1 2.32 39.58 59.79 o -9 6 1 2079.11 2370.88 118.39 o -8 6 1 3724.45 3674.34 121.17 o -7 6 1 52.51 66.66 19.44 o -6 6 1 3504.51 3537.87 93.75 o -5 6 1 280.04 343.86 21.90 o -4 6 1 5221.68 4855.84 120.61 o -3 6 1 13075.47 12419.00 298.24 o -2 6 1 283.49 369.71 13.71 o -1 6 1 47858.06 46521.92 1162.01 o 0 6 1 54.63 50.22 8.88 o 1 6 1 13482.79 13010.42 346.57 o 2 6 1 8226.26 8507.81 202.95 o 3 6 1 332.29 227.50 13.29 o 4 6 1 13125.04 12978.29 294.37 o 5 6 1 2440.23 2540.40 65.33 o 6 6 1 935.88 977.75 36.53 o 7 6 1 1972.48 2124.21 69.39 o 8 6 1 412.84 487.48 35.05 o 9 6 1 1994.96 2405.21 178.38 o 10 6 1 109.78 114.04 67.19 o -10 7 1 307.68 168.68 145.60 o -9 7 1 203.69 247.44 57.06 o -8 7 1 860.61 761.69 36.66 o -7 7 1 2328.64 2473.43 77.91 o -6 7 1 1103.05 1200.05 43.79 o -5 7 1 3545.97 3651.51 89.40 o -4 7 1 630.89 680.58 23.23 o -3 7 1 27271.20 26201.94 650.20 o -2 7 1 9127.30 8629.30 212.06 o -1 7 1 39.81 49.07 7.36 o 0 7 1 6721.60 6477.65 181.52 o 1 7 1 9335.04 8814.45 244.46 o 2 7 1 22446.51 21314.24 565.79 o 3 7 1 26645.89 25707.65 632.49 o 4 7 1 600.34 554.63 20.64 o 5 7 1 2952.17 3248.80 87.88 o 6 7 1 1069.44 1010.64 39.99 o 7 7 1 2926.67 2968.61 101.34 o 8 7 1 2055.17 1836.38 72.25 o 9 7 1 1.89 -5.84 70.67 o 10 7 1 175.34 77.81 51.19 o -10 8 1 0.55 39.93 39.59 o -9 8 1 1043.79 1166.03 89.48 o -8 8 1 505.57 441.75 34.56 o -7 8 1 1644.48 1566.16 56.86 o -6 8 1 5791.87 6218.86 177.70 o -5 8 1 85.08 90.96 21.90 o -4 8 1 5144.33 5104.93 128.43 o -3 8 1 7468.59 7445.18 180.16 o -2 8 1 182.32 216.15 12.93 o -1 8 1 8586.37 9145.23 221.28 o 0 8 1 626.53 577.23 17.77 o 1 8 1 4887.77 5062.07 126.15 o 2 8 1 2002.30 2040.92 44.37 o 3 8 1 6057.49 5833.48 156.61 o 4 8 1 1715.24 1548.09 40.50 o 5 8 1 211.48 203.43 18.27 o 6 8 1 2247.08 2284.16 79.08 o 7 8 1 741.45 827.99 37.83 o 8 8 1 1066.54 1134.10 47.21 o 9 8 1 1020.15 1131.53 86.04 o 10 8 1 42.38 18.70 49.85 o -10 9 1 106.17 50.45 49.24 o -9 9 1 8.83 42.31 48.24 o -8 9 1 15.66 23.66 26.78 o -7 9 1 105.32 107.82 21.32 o -6 9 1 212.79 243.45 21.21 o -5 9 1 3664.53 3746.74 106.33 o -4 9 1 2596.06 2533.33 67.69 o -3 9 1 146.46 73.28 14.10 o -2 9 1 677.70 709.47 22.32 o -1 9 1 278.42 287.16 14.23 o 0 9 1 4789.86 4681.38 127.61 o 1 9 1 98.31 83.48 10.12 o 2 9 1 357.58 296.76 12.39 o 3 9 1 21.39 10.80 12.04 o 4 9 1 1578.02 1520.66 41.77 o 5 9 1 4815.69 5005.81 133.36 o 6 9 1 18.69 -9.81 20.37 o 7 9 1 386.69 403.39 46.26 o 8 9 1 757.94 817.52 56.89 o 9 9 1 97.74 109.03 41.23 o 10 9 1 732.08 702.39 89.91 o -9 10 1 62.60 42.82 81.57 o -8 10 1 132.13 123.32 37.70 o -7 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