#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017821.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017821_Fobs loop_ _publ_author_name 'Schmitt, Laurette' 'Labat, Ga\"el' 'Stoeckli-Evans, Helen' _publ_section_title ; Crystal-to-crystal transformation upon dehydration of a copper(II) 2,2':6',2''-terpyridine complex ; _journal_coeditor_code GA3158 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m343 _journal_page_last m347 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.927 _cell_angle_beta 99.171 _cell_angle_gamma 105.244 _cell_length_a 8.1961 _cell_length_b 8.6029 _cell_length_c 12.2566 _exptl_crystal_F_000 426.00 _reflns_d_resolution_high 0.8363 _[local]_cod_data_source_file ga3158IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' LS70TG IPDS2 -100DEGC IN P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.01 _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 1 0 0 3115.46 2968.37 83.80 o 2 0 0 1779.57 1836.80 66.90 o 3 0 0 162.67 130.29 15.06 o 4 0 0 326.64 309.37 22.56 o 5 0 0 67.64 80.49 15.79 o 6 0 0 205.70 217.82 26.67 o 7 0 0 0.60 5.43 16.71 o 8 0 0 397.83 388.02 22.23 o 9 0 0 34.69 77.36 22.80 o -9 1 0 454.76 443.90 32.97 o -8 1 0 12.75 16.59 18.55 o -7 1 0 529.27 556.31 23.48 o -6 1 0 154.91 180.82 18.38 o -5 1 0 65.46 32.72 15.17 o -4 1 0 123.74 119.15 17.08 o -3 1 0 883.67 875.23 31.31 o -2 1 0 65.64 69.99 20.23 o -1 1 0 7098.43 6851.25 313.23 o 0 1 0 1987.29 2115.40 90.25 o 1 1 0 1876.86 2060.85 40.25 o 2 1 0 417.98 403.69 20.18 o 3 1 0 2189.29 2160.96 26.49 o 4 1 0 126.57 135.72 14.12 o 5 1 0 25.39 30.05 13.33 o 6 1 0 224.97 255.44 18.81 o 7 1 0 757.08 732.92 26.46 o 8 1 0 396.92 371.56 25.13 o -9 2 0 2.62 3.53 23.85 o -8 2 0 333.55 310.47 43.62 o -7 2 0 15.95 21.90 23.98 o -6 2 0 390.45 411.06 22.43 o -5 2 0 146.95 173.39 16.13 o -4 2 0 791.32 864.11 32.89 o -3 2 0 1464.20 1446.06 55.31 o -2 2 0 7279.73 6703.71 293.11 o -1 2 0 1008.14 972.06 84.68 o 0 2 0 912.76 952.48 25.00 o 1 2 0 34.44 42.13 17.57 o 2 2 0 5501.51 5374.16 121.32 o 3 2 0 69.00 66.41 13.64 o 4 2 0 147.62 139.63 13.42 o 5 2 0 61.30 69.59 18.08 o 6 2 0 690.87 710.78 24.09 o 7 2 0 13.51 13.89 19.31 o 8 2 0 59.54 48.52 20.97 o -9 3 0 311.20 312.00 23.07 o -8 3 0 18.36 31.11 21.11 o -7 3 0 732.38 819.78 50.17 o -6 3 0 0.23 -2.15 15.39 o -5 3 0 35.32 24.37 13.48 o -4 3 0 547.44 558.57 51.46 o -3 3 0 7689.00 7495.40 393.08 o -2 3 0 12.02 20.10 16.01 o -1 3 0 869.47 804.59 21.14 o 0 3 0 862.89 820.58 20.57 o 1 3 0 2929.87 2864.29 158.82 o 2 3 0 212.72 215.65 15.93 o 3 3 0 474.69 518.78 19.15 o 4 3 0 389.68 435.29 16.52 o 5 3 0 771.58 819.85 44.15 o 6 3 0 7.69 9.16 16.64 o 7 3 0 39.83 66.26 21.20 o -9 4 0 230.06 217.15 25.95 o -8 4 0 133.27 139.48 24.17 o -7 4 0 0.12 6.98 17.46 o -6 4 0 72.59 56.53 14.70 o -5 4 0 193.25 204.35 13.49 o -4 4 0 2606.10 2587.85 50.58 o -3 4 0 0.89 15.33 20.35 o -2 4 0 180.40 172.52 16.11 o -1 4 0 4041.76 4357.45 180.74 o 0 4 0 2425.70 2516.53 32.28 o 1 4 0 303.57 330.53 31.16 o 2 4 0 92.47 87.09 14.18 o 3 4 0 8.19 8.99 15.70 o 4 4 0 1551.60 1705.12 26.23 o 5 4 0 147.45 153.48 15.50 o 6 4 0 46.11 51.68 18.29 o 7 4 0 180.79 180.91 47.33 o -9 5 0 68.34 53.91 22.15 o -8 5 0 4.49 19.45 19.90 o -7 5 0 163.45 230.32 25.36 o -6 5 0 495.64 461.10 17.25 o -5 5 0 676.09 657.84 20.99 o -4 5 0 46.46 47.36 17.38 o -3 5 0 318.04 288.63 19.10 o -2 5 0 1320.86 1373.85 27.55 o -1 5 0 5402.76 5920.87 48.41 o 0 5 0 132.04 133.15 22.15 o 1 5 0 565.44 611.83 33.54 o 2 5 0 106.72 97.06 14.75 o 3 5 0 450.94 497.13 17.15 o 4 5 0 112.98 104.54 15.19 o 5 5 0 22.42 26.43 19.75 o 6 5 0 128.48 109.23 22.62 o -9 6 0 25.04 28.98 20.65 o -8 6 0 137.73 135.60 18.62 o -7 6 0 141.33 137.32 19.07 o -6 6 0 167.77 164.68 18.59 o -5 6 0 134.53 120.71 16.95 o -4 6 0 635.09 618.47 18.74 o -3 6 0 946.48 928.30 107.01 o -2 6 0 1620.07 1624.57 38.82 o -1 6 0 536.76 549.78 20.84 o 0 6 0 115.62 125.64 24.40 o 1 6 0 23.81 39.64 16.90 o 2 6 0 357.02 356.09 18.58 o 3 6 0 0.98 10.59 16.63 o 4 6 0 9.88 11.99 16.20 o 5 6 0 44.85 17.68 22.19 o -8 7 0 3.21 2.80 17.78 o -7 7 0 160.99 182.69 31.44 o -6 7 0 43.83 37.20 21.16 o -5 7 0 1262.98 1284.81 23.81 o -4 7 0 807.06 785.57 20.72 o -3 7 0 398.53 381.89 18.78 o -2 7 0 724.34 701.98 22.16 o -1 7 0 280.03 300.80 35.53 o 0 7 0 10.65 2.44 16.96 o 1 7 0 395.36 411.39 18.16 o 2 7 0 82.07 83.91 17.60 o 3 7 0 21.58 15.30 18.63 o 4 7 0 199.28 132.37 21.44 o -7 8 0 12.13 20.57 19.83 o -6 8 0 228.67 249.32 25.13 o -5 8 0 473.57 478.90 74.98 o -4 8 0 1052.19 1096.69 25.22 o -3 8 0 2.05 7.68 20.44 o -2 8 0 296.59 299.01 22.12 o -1 8 0 71.91 59.65 18.42 o 0 8 0 170.87 159.94 20.94 o 1 8 0 71.70 61.12 20.33 o 2 8 0 0.43 10.89 24.77 o -6 9 0 99.86 60.20 25.71 o -5 9 0 244.49 230.76 52.16 o -4 9 0 149.90 153.77 24.61 o -3 9 0 207.87 185.87 25.34 o -2 9 0 38.99 20.58 19.07 o -1 9 0 6.40 -5.14 17.28 o 0 9 0 127.50 124.99 18.92 o -1 -9 1 10.00 6.99 20.42 o 0 -9 1 256.61 208.58 19.14 o 1 -9 1 4.11 -8.24 18.32 o 2 -9 1 5.88 15.34 18.09 o 3 -9 1 7.65 13.31 16.82 o 4 -9 1 112.93 124.04 24.94 o 5 -9 1 242.05 255.15 22.31 o 6 -9 1 214.27 232.73 21.17 o -3 -8 1 60.45 48.91 22.92 o -2 -8 1 3.26 20.58 24.66 o -1 -8 1 794.59 728.05 35.12 o 0 -8 1 1.15 10.98 21.27 o 1 -8 1 173.98 181.30 17.05 o 2 -8 1 295.35 287.36 29.27 o 3 -8 1 4.78 21.49 20.65 o 4 -8 1 342.48 354.30 23.07 o 5 -8 1 421.30 449.12 48.87 o 6 -8 1 13.25 40.91 28.83 o 7 -8 1 215.50 242.12 25.92 o -4 -7 1 24.09 21.29 17.59 o -3 -7 1 0.37 -2.72 22.58 o -2 -7 1 387.91 412.03 20.34 o -1 -7 1 8.69 2.94 17.94 o 0 -7 1 65.58 87.31 15.54 o 1 -7 1 129.27 139.64 17.60 o 2 -7 1 1036.00 1080.62 48.87 o 3 -7 1 22.05 30.24 23.02 o 4 -7 1 50.37 52.40 23.91 o 5 -7 1 201.68 248.34 28.04 o 6 -7 1 451.46 455.90 21.17 o 7 -7 1 109.37 98.29 16.04 o 8 -7 1 72.19 82.99 19.41 o -5 -6 1 1.50 1.31 16.90 o -4 -6 1 3.77 7.15 19.56 o -3 -6 1 671.34 726.79 20.48 o -2 -6 1 121.57 104.40 20.10 o -1 -6 1 16.95 20.18 18.46 o 0 -6 1 55.62 49.07 15.96 o 1 -6 1 1010.82 977.39 26.06 o 2 -6 1 265.68 249.04 25.41 o 3 -6 1 940.22 963.69 20.46 o 4 -6 1 155.63 141.13 16.90 o 5 -6 1 869.20 930.92 21.73 o 6 -6 1 257.47 259.05 18.41 o 7 -6 1 32.23 23.62 15.80 o 8 -6 1 34.90 28.90 16.93 o 9 -6 1 17.17 11.75 21.12 o -6 -5 1 2.40 1.75 18.37 o -5 -5 1 36.57 28.69 17.19 o -4 -5 1 536.65 566.52 18.54 o -3 -5 1 1.83 11.59 16.68 o -2 -5 1 53.61 64.38 14.56 o -1 -5 1 292.51 316.15 16.77 o 0 -5 1 1141.17 1080.03 59.40 o 1 -5 1 331.18 341.28 18.60 o 2 -5 1 305.15 257.20 16.30 o 3 -5 1 0.62 17.74 20.54 o 4 -5 1 3436.69 3324.93 52.23 o 5 -5 1 113.73 116.83 16.21 o 6 -5 1 185.54 193.00 19.85 o 7 -5 1 65.80 60.90 16.23 o 8 -5 1 161.87 147.31 18.28 o 9 -5 1 16.90 26.65 21.41 o -7 -4 1 0.43 -6.71 21.70 o -6 -4 1 1.98 9.62 27.00 o -5 -4 1 1461.30 1547.87 110.16 o -4 -4 1 169.55 171.74 17.21 o -3 -4 1 13.38 23.85 14.04 o -2 -4 1 48.55 73.05 17.62 o -1 -4 1 479.58 485.20 15.80 o 0 -4 1 24.59 34.79 17.51 o 1 -4 1 469.01 431.24 49.01 o 2 -4 1 3.05 18.56 15.94 o 3 -4 1 5164.44 4829.83 348.31 o 4 -4 1 597.45 589.98 22.97 o 5 -4 1 0.32 4.20 17.26 o 6 -4 1 1065.42 1150.32 62.94 o 7 -4 1 3.38 -0.80 16.81 o 8 -4 1 34.01 41.76 27.05 o 9 -4 1 211.73 226.50 26.05 o -7 -3 1 0.75 3.59 17.82 o -6 -3 1 1011.93 1041.64 31.92 o -5 -3 1 24.87 35.73 14.78 o -4 -3 1 174.30 177.56 14.82 o -3 -3 1 127.49 115.74 15.59 o -2 -3 1 1176.91 1121.68 40.22 o -1 -3 1 209.08 221.85 15.79 o 0 -3 1 1084.03 1140.95 27.35 o 1 -3 1 421.68 501.12 40.50 o 2 -3 1 7905.41 7399.55 366.27 o 3 -3 1 3695.51 3791.00 132.39 o 4 -3 1 1.50 11.49 13.71 o 5 -3 1 425.67 419.76 18.32 o 6 -3 1 1055.69 1103.22 52.16 o 7 -3 1 16.63 18.13 19.74 o 8 -3 1 4.62 -3.51 21.58 o 9 -3 1 58.58 62.85 24.64 o -8 -2 1 84.49 39.07 23.27 o -7 -2 1 1116.43 1152.96 42.08 o -6 -2 1 171.44 172.85 18.16 o -5 -2 1 442.61 474.44 39.19 o -4 -2 1 88.90 99.58 13.61 o -3 -2 1 1918.87 1968.61 23.04 o -2 -2 1 637.71 662.65 19.10 o -1 -2 1 3595.69 3739.91 200.48 o 0 -2 1 1378.06 1551.46 28.01 o 1 -2 1 9766.43 9249.15 546.48 o 2 -2 1 510.23 514.96 30.11 o 3 -2 1 1296.82 1323.40 40.89 o 4 -2 1 1785.13 1780.69 73.08 o 5 -2 1 985.02 919.21 20.47 o 6 -2 1 12.91 14.81 17.99 o 7 -2 1 153.44 155.55 24.66 o 8 -2 1 140.34 130.66 20.25 o 9 -2 1 162.31 160.86 22.24 o -8 -1 1 603.86 634.73 48.85 o -7 -1 1 354.68 366.49 39.95 o -6 -1 1 151.72 167.12 16.99 o -5 -1 1 387.47 405.15 19.46 o -4 -1 1 1333.20 1271.90 30.76 o -3 -1 1 561.04 623.59 16.58 o -2 -1 1 321.20 323.69 16.50 o -1 -1 1 1873.56 1821.28 25.85 o 0 -1 1 8719.45 9043.23 321.24 o 1 -1 1 231.44 177.20 17.49 o 2 -1 1 388.73 321.05 20.05 o 3 -1 1 1529.51 1371.86 24.60 o 4 -1 1 2091.87 2128.10 77.61 o 5 -1 1 295.26 327.03 18.50 o 6 -1 1 11.48 22.05 17.79 o 7 -1 1 64.31 65.32 18.19 o 8 -1 1 131.64 144.69 33.99 o 9 -1 1 34.71 26.85 25.10 o -9 0 1 420.60 400.91 42.01 o -8 0 1 32.88 43.74 21.77 o -7 0 1 387.34 402.96 17.69 o -6 0 1 43.59 39.68 13.47 o -5 0 1 1169.11 1143.38 23.92 o -4 0 1 449.63 489.73 17.33 o -3 0 1 160.75 141.47 13.84 o -2 0 1 1275.02 1307.18 22.29 o -1 0 1 6774.83 6728.34 150.41 o 0 0 1 19.10 29.52 13.84 o 1 0 1 191.24 185.31 23.49 o 2 0 1 252.08 206.58 18.24 o 3 0 1 2881.14 2737.08 86.63 o 4 0 1 60.97 70.34 15.56 o 5 0 1 95.07 110.68 30.63 o 6 0 1 65.64 86.21 17.28 o 7 0 1 310.00 345.45 22.71 o 8 0 1 71.74 57.78 23.35 o -9 1 1 39.24 27.80 20.97 o -8 1 1 22.07 31.57 19.38 o -7 1 1 393.28 386.06 20.25 o -6 1 1 1437.44 1478.18 33.78 o -5 1 1 167.02 179.60 15.91 o -4 1 1 14.97 10.18 11.00 o -3 1 1 82.57 83.00 12.32 o -2 1 1 5275.21 5096.96 98.00 o -1 1 1 583.53 542.68 24.06 o 0 1 1 275.42 296.12 20.99 o 1 1 1 7774.38 7698.66 94.80 o 2 1 1 6375.91 6191.50 50.22 o 3 1 1 953.04 1036.99 22.42 o 4 1 1 20.79 19.72 15.65 o 5 1 1 721.20 749.77 21.26 o 6 1 1 44.39 62.42 16.31 o 7 1 1 1.96 18.77 19.36 o 8 1 1 71.60 50.25 21.88 o -9 2 1 93.75 86.99 24.35 o -8 2 1 193.85 203.76 18.23 o -7 2 1 858.34 819.72 40.34 o -6 2 1 278.27 281.73 16.86 o -5 2 1 270.97 277.66 18.49 o -4 2 1 490.40 523.37 19.62 o -3 2 1 2245.23 1989.60 28.15 o -2 2 1 324.00 360.00 23.37 o -1 2 1 271.96 298.51 24.87 o 0 2 1 104.90 91.81 19.13 o 1 2 1 8336.64 8056.77 511.30 o 2 2 1 0.84 -1.54 29.05 o 3 2 1 249.35 252.20 16.41 o 4 2 1 70.68 61.22 15.45 o 5 2 1 104.84 125.91 15.09 o 6 2 1 64.13 81.44 20.94 o 7 2 1 0.07 0.50 18.65 o 8 2 1 471.90 346.78 26.58 o -9 3 1 152.04 141.40 24.79 o -8 3 1 679.59 668.57 21.86 o -7 3 1 121.21 106.20 19.63 o -6 3 1 417.51 441.26 15.83 o -5 3 1 5.55 5.45 14.93 o -4 3 1 842.22 733.24 17.18 o -3 3 1 185.94 184.65 19.50 o -2 3 1 259.93 300.92 21.14 o -1 3 1 1553.62 1525.10 28.58 o 0 3 1 5724.45 5567.46 157.28 o 1 3 1 2222.74 2386.50 45.51 o 2 3 1 826.20 910.45 25.00 o 3 3 1 13.98 16.47 15.70 o 4 3 1 311.37 350.70 20.68 o 5 3 1 1.31 22.40 24.38 o 6 3 1 78.72 62.73 27.50 o 7 3 1 246.07 237.05 27.71 o -9 4 1 203.58 196.03 20.54 o -8 4 1 69.96 105.97 19.89 o -7 4 1 45.07 52.29 19.74 o -6 4 1 2.67 0.73 14.07 o -5 4 1 1838.23 1728.47 59.77 o -4 4 1 102.41 109.67 15.41 o -3 4 1 126.09 130.49 18.10 o -2 4 1 4614.04 4888.12 40.68 o -1 4 1 2878.05 2652.02 29.13 o 0 4 1 958.83 1005.61 72.43 o 1 4 1 541.22 540.91 25.06 o 2 4 1 64.74 66.23 15.62 o 3 4 1 314.07 324.98 19.58 o 4 4 1 138.08 165.73 16.05 o 5 4 1 0.82 11.55 18.98 o 6 4 1 42.26 70.63 20.98 o -9 5 1 140.71 122.49 22.46 o -8 5 1 544.60 551.22 39.75 o -7 5 1 50.50 45.41 17.57 o -6 5 1 109.31 145.69 17.04 o -5 5 1 46.65 47.38 15.74 o -4 5 1 20.86 27.88 18.04 o -3 5 1 782.98 789.17 19.58 o -2 5 1 2176.88 2073.03 72.53 o -1 5 1 316.75 311.15 18.83 o 0 5 1 476.33 518.63 41.38 o 1 5 1 273.55 278.51 24.22 o 2 5 1 85.11 107.57 16.21 o 3 5 1 101.93 118.79 20.04 o 4 5 1 1.48 11.25 18.88 o 5 5 1 227.87 213.31 19.61 o -9 6 1 203.27 227.35 23.26 o -8 6 1 29.85 40.34 17.95 o -7 6 1 245.53 258.25 18.39 o -6 6 1 174.39 186.89 18.88 o -5 6 1 63.14 42.81 16.48 o -4 6 1 12.59 33.17 22.74 o -3 6 1 2226.49 2179.17 26.26 o -2 6 1 327.39 364.14 23.49 o -1 6 1 236.77 242.36 18.91 o 0 6 1 1055.79 1116.30 46.94 o 1 6 1 218.62 254.48 36.34 o 2 6 1 584.66 598.25 17.34 o 3 6 1 47.00 47.77 17.06 o 4 6 1 2.29 9.90 19.04 o -8 7 1 10.91 11.99 19.41 o -7 7 1 106.54 133.33 17.58 o -6 7 1 66.24 61.88 18.79 o -5 7 1 33.61 48.88 20.67 o -4 7 1 548.93 559.96 27.62 o -3 7 1 65.76 82.07 19.33 o -2 7 1 423.56 411.16 21.29 o -1 7 1 409.17 418.65 25.37 o 0 7 1 182.78 188.80 18.37 o 1 7 1 187.01 207.75 21.98 o 2 7 1 0.80 -6.01 19.94 o 3 7 1 66.31 50.83 22.16 o -7 8 1 43.74 34.29 18.14 o -6 8 1 36.49 51.06 19.88 o -5 8 1 265.29 316.45 23.66 o -4 8 1 41.38 35.43 21.63 o -3 8 1 66.19 66.41 18.46 o -2 8 1 22.91 29.56 18.07 o -1 8 1 233.05 247.74 23.09 o 0 8 1 424.80 395.57 30.25 o 1 8 1 4.75 -5.32 20.89 o 2 8 1 6.79 1.11 23.04 o -6 9 1 110.28 127.98 32.98 o -5 9 1 72.52 57.47 24.71 o -4 9 1 332.39 304.85 30.45 o -3 9 1 228.42 192.69 25.15 o -2 9 1 6.00 17.85 20.60 o -1 9 1 355.49 302.72 25.64 o 2 -10 2 42.76 43.81 37.07 o 3 -10 2 0.28 -5.89 18.28 o 4 -10 2 19.23 19.99 24.81 o -1 -9 2 267.64 225.56 36.64 o 0 -9 2 25.91 26.52 21.57 o 1 -9 2 149.32 135.75 18.75 o 2 -9 2 46.06 18.32 20.54 o 3 -9 2 111.96 120.02 17.80 o 4 -9 2 303.09 248.13 19.74 o 5 -9 2 122.66 108.69 22.00 o 6 -9 2 3.07 2.92 20.25 o -3 -8 2 185.47 143.27 23.25 o -2 -8 2 1122.04 1033.57 45.57 o -1 -8 2 1.41 4.33 16.03 o 0 -8 2 99.50 117.61 19.60 o 1 -8 2 26.73 55.40 18.45 o 2 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