#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104706.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_2104706_Fobs loop_ _publ_author_name 'Kilner, Colin A.' 'Halcrow, Malcolm A.' _publ_section_title ; Change in electronic structure in a six-coordinate copper(II) complex accompanied by an anion order/disorder transition ; _journal_coeditor_code ZB5011 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 206 _journal_page_last 212 _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 107.211 _cell_angle_beta 93.712 _cell_angle_gamma 105.976 _cell_length_a 6.8472 _cell_length_b 13.0645 _cell_length_c 17.5942 _exptl_crystal_F_000 726.00 _reflns_d_resolution_high 0.7683 _[local]_cod_data_source_file zb5011mh6830sup7.hkl _[local]_cod_data_source_block mh6830 #BEGIN Tags that were not found in dictionaries: _shelx_title ' mh68 at 30 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.24 _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 5 0 0 344.58 369.28 10.46 o 6 0 0 471.36 455.90 13.71 o 7 0 0 505.70 556.84 17.05 o 8 0 0 590.04 713.71 28.97 o -8 1 0 81.80 72.93 10.91 o -7 1 0 1490.40 1456.89 34.05 o -6 1 0 854.86 894.54 21.87 o -5 1 0 20.92 24.31 3.28 o -2 1 0 3970.99 4522.81 139.50 o 5 1 0 2328.12 2275.05 47.74 o 6 1 0 111.01 117.52 9.62 o 7 1 0 1219.05 1276.58 42.62 o 8 1 0 119.61 128.95 12.83 o -8 2 0 426.37 403.51 21.21 o -7 2 0 3.09 -4.60 5.95 o -6 2 0 263.81 253.14 13.60 o -5 2 0 2518.39 2633.34 55.40 o -3 2 0 334.03 255.32 9.67 o -2 2 0 474.08 554.39 18.98 o -1 2 0 1201.04 1245.34 39.83 o 4 2 0 504.45 498.32 17.33 o 5 2 0 1693.27 1756.70 52.71 o 6 2 0 421.72 439.56 18.67 o 7 2 0 84.98 101.74 10.03 o 8 2 0 4.31 1.03 7.60 o -8 3 0 297.11 280.14 17.90 o -7 3 0 245.73 205.45 13.45 o -6 3 0 525.15 546.43 22.14 o -5 3 0 3711.07 4061.63 117.05 o -4 3 0 951.60 951.95 31.04 o -3 3 0 1051.53 1104.85 36.52 o -2 3 0 2093.81 2213.33 70.50 o -1 3 0 33.72 38.59 3.83 o 4 3 0 37.61 59.85 5.38 o 5 3 0 1793.14 1822.34 54.73 o 6 3 0 95.18 95.80 8.85 o 7 3 0 1.53 1.71 7.09 o -8 4 0 1648.22 1671.97 56.48 o -7 4 0 0.92 -8.69 6.62 o -6 4 0 987.05 1085.87 37.71 o -5 4 0 772.41 854.40 30.10 o -4 4 0 55.19 54.47 5.22 o -3 4 0 65.16 68.95 6.36 o -2 4 0 678.03 722.40 25.86 o -1 4 0 807.79 820.11 28.40 o 4 4 0 20.38 30.57 4.91 o 5 4 0 186.30 165.52 10.55 o 6 4 0 12.18 12.16 6.00 o 7 4 0 149.27 157.14 13.03 o -8 5 0 198.64 179.07 15.05 o -7 5 0 1387.23 1332.24 46.45 o -6 5 0 576.88 580.62 24.41 o -5 5 0 3143.02 3298.21 121.97 o -4 5 0 7175.44 7497.02 232.25 o -3 5 0 276.79 283.09 13.60 o -2 5 0 340.56 267.99 12.83 o -1 5 0 345.86 535.25 20.48 o 3 5 0 283.51 285.18 8.61 o 4 5 0 65.59 84.67 7.24 o 5 5 0 1834.63 1878.77 57.31 o 6 5 0 503.08 554.75 22.55 o 7 5 0 1199.23 1237.99 42.41 o -8 6 0 247.06 208.56 16.60 o -7 6 0 1083.89 1066.58 39.83 o -6 6 0 57.15 61.45 4.98 o -5 6 0 48.60 45.62 7.66 o -4 6 0 4687.52 4997.71 157.56 o -3 6 0 7349.33 7911.37 271.12 o -2 6 0 278.07 325.51 15.47 o -1 6 0 1390.70 1495.59 50.43 o 2 6 0 350.02 390.60 10.95 o 3 6 0 2294.16 2445.95 51.57 o 4 6 0 1337.28 1414.29 32.01 o 5 6 0 0.85 11.79 6.10 o 6 6 0 343.70 333.42 17.38 o -8 7 0 423.05 396.63 23.22 o -7 7 0 1264.41 1282.27 46.45 o -6 7 0 47.25 45.17 5.20 o -5 7 0 699.32 741.04 24.13 o -4 7 0 52.99 36.62 6.72 o -3 7 0 28.62 17.86 3.53 o -2 7 0 203.24 181.03 10.53 o -1 7 0 32.03 49.64 7.22 o 0 7 0 806.62 708.71 18.83 o 1 7 0 1986.00 1940.07 41.88 o 2 7 0 14.79 16.51 3.14 o 3 7 0 1585.85 1691.60 37.46 o 4 7 0 1060.80 1057.68 36.98 o 5 7 0 222.45 222.32 14.59 o 6 7 0 51.71 61.40 10.14 o -8 8 0 390.34 385.56 23.90 o -7 8 0 107.20 100.92 14.07 o -6 8 0 1355.08 1352.73 104.28 o -5 8 0 70.31 61.72 5.15 o -4 8 0 82.13 88.59 5.48 o -3 8 0 1047.04 1040.03 21.50 o -2 8 0 5.35 7.67 3.36 o -1 8 0 2122.31 2199.89 50.44 o 0 8 0 594.18 562.62 15.50 o 1 8 0 579.74 574.34 15.68 o 2 8 0 40.77 47.38 6.98 o 3 8 0 53.47 56.29 5.37 o 4 8 0 126.84 138.65 8.08 o 5 8 0 1716.82 1874.58 60.16 o 6 8 0 541.69 568.72 25.66 o -8 9 0 6.82 2.09 15.28 o -7 9 0 137.86 130.76 9.22 o -6 9 0 50.30 48.58 5.38 o -5 9 0 62.27 48.02 4.98 o -4 9 0 170.97 185.96 7.78 o -3 9 0 1.66 -2.32 3.89 o -2 9 0 4661.54 4670.03 82.43 o -1 9 0 1881.75 1881.17 54.84 o 0 9 0 65.98 72.77 5.64 o 1 9 0 691.77 675.29 18.41 o 2 9 0 177.03 210.45 10.24 o 3 9 0 375.95 366.76 12.82 o 4 9 0 2323.79 2560.56 56.46 o 5 9 0 111.50 112.40 12.57 o -8 10 0 165.51 167.18 12.22 o -7 10 0 234.10 228.77 19.05 o -6 10 0 53.98 49.85 5.86 o -5 10 0 718.76 710.76 21.63 o -4 10 0 691.32 676.70 16.40 o -3 10 0 0.31 2.86 3.10 o -2 10 0 468.86 489.02 16.29 o -1 10 0 82.90 100.52 6.82 o 0 10 0 255.05 249.77 10.37 o 1 10 0 421.89 329.26 12.16 o 2 10 0 536.48 549.63 25.29 o 3 10 0 1348.44 1319.34 32.42 o 4 10 0 0.90 -7.17 4.78 o -8 11 0 1103.73 1085.23 54.13 o -7 11 0 1919.47 1958.98 48.60 o -6 11 0 421.24 442.92 17.03 o -5 11 0 1083.57 1115.03 39.39 o -4 11 0 951.50 975.93 21.97 o -3 11 0 768.02 770.38 18.29 o -2 11 0 501.54 506.68 17.65 o -1 11 0 604.02 556.37 17.30 o 0 11 0 141.00 150.70 9.34 o 1 11 0 148.06 148.58 8.82 o 2 11 0 397.06 314.26 12.71 o 3 11 0 378.54 385.97 14.67 o 4 11 0 131.17 136.93 9.84 o -7 12 0 6.70 2.39 6.42 o -6 12 0 595.51 599.34 20.93 o -5 12 0 0.16 -5.71 5.02 o -4 12 0 923.54 942.88 21.96 o -3 12 0 1637.92 1664.70 42.46 o -2 12 0 304.32 294.70 14.02 o -1 12 0 1410.16 1399.87 34.85 o 0 12 0 1797.76 1727.55 41.33 o 1 12 0 70.74 64.72 7.21 o 2 12 0 1218.52 1271.81 32.79 o 3 12 0 324.61 338.70 14.66 o -7 13 0 918.07 912.27 28.43 o -6 13 0 1092.58 1035.72 30.41 o -5 13 0 1298.44 1262.59 34.82 o -4 13 0 255.84 260.34 21.49 o -3 13 0 16.24 10.72 5.94 o -2 13 0 5.65 3.98 7.03 o -1 13 0 0.82 1.94 4.95 o 0 13 0 605.42 556.53 32.82 o 1 13 0 2685.96 2618.50 80.69 o 2 13 0 500.42 530.62 19.00 o -6 14 0 63.67 51.57 8.85 o -5 14 0 3.73 2.79 9.10 o -4 14 0 222.02 205.21 15.49 o -3 14 0 2444.25 2454.26 61.24 o -2 14 0 523.82 552.94 28.04 o -1 14 0 363.14 307.38 14.37 o 0 14 0 74.88 57.05 12.78 o 1 14 0 616.96 650.76 24.44 o -5 15 0 1526.04 1455.45 59.90 o -4 15 0 151.69 167.22 20.79 o -3 15 0 874.41 902.30 39.52 o -2 15 0 1080.65 1112.30 45.21 o -1 15 0 6.30 -4.93 6.17 o 0 15 0 660.57 647.85 22.47 o -4 16 0 95.62 83.24 10.38 o -3 16 0 26.25 29.12 11.53 o -2 16 0 127.80 132.16 16.29 o 1 -16 1 1.27 -0.29 6.58 o 2 -16 1 823.68 862.31 38.95 o 3 -16 1 303.21 308.59 22.55 o 4 -16 1 5.27 5.68 7.69 o -1 -15 1 27.82 12.36 8.56 o 0 -15 1 583.55 574.92 23.15 o 1 -15 1 365.00 356.80 16.18 o 2 -15 1 37.86 25.71 10.40 o 3 -15 1 83.94 102.78 14.59 o 4 -15 1 40.48 45.72 8.24 o 5 -15 1 2.04 1.24 10.55 o -2 -14 1 228.99 296.34 25.14 o -1 -14 1 189.30 214.50 13.81 o 0 -14 1 19.14 7.98 5.98 o 1 -14 1 1917.96 1974.14 47.80 o 2 -14 1 966.17 953.40 39.26 o 3 -14 1 150.13 156.16 15.78 o 4 -14 1 626.80 647.96 36.91 o 5 -14 1 33.35 22.60 11.02 o 6 -14 1 107.67 109.62 17.82 o -3 -13 1 566.12 505.41 27.91 o -2 -13 1 845.54 842.38 24.81 o -1 -13 1 36.59 41.83 7.06 o 0 -13 1 483.33 487.24 17.33 o 1 -13 1 432.61 407.88 15.54 o 2 -13 1 338.27 349.54 15.61 o 3 -13 1 771.50 754.36 23.95 o 4 -13 1 1485.93 1450.17 63.23 o 5 -13 1 137.65 110.21 9.70 o 6 -13 1 1307.82 1321.67 36.46 o 7 -13 1 22.88 13.64 7.51 o -3 -12 1 2.47 3.22 5.54 o -2 -12 1 314.64 287.92 12.91 o -1 -12 1 2477.31 2271.92 54.73 o 0 -12 1 120.50 106.50 8.07 o 1 -12 1 158.68 173.33 9.95 o 2 -12 1 703.72 757.86 22.31 o 3 -12 1 233.01 234.56 12.16 o 4 -12 1 616.11 611.72 16.26 o 5 -12 1 1474.67 1518.58 72.47 o 6 -12 1 1015.74 940.94 28.07 o 7 -12 1 0.12 -2.96 6.22 o -4 -11 1 52.38 53.97 7.39 o -3 -11 1 31.26 17.60 5.50 o -2 -11 1 64.45 43.71 7.03 o -1 -11 1 40.42 47.34 5.74 o 0 -11 1 1155.15 1101.63 27.95 o 1 -11 1 814.76 836.96 22.99 o 2 -11 1 3888.11 3846.08 117.11 o 3 -11 1 3079.34 3137.76 58.00 o 4 -11 1 0.60 -1.42 3.57 o 5 -11 1 35.98 34.96 6.42 o 6 -11 1 64.22 72.45 8.29 o 7 -11 1 329.15 350.86 15.34 o 8 -11 1 99.14 100.27 12.80 o 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95.43 o 8 -6 1 26.15 21.72 9.36 o -7 -5 1 316.78 321.11 17.48 o -6 -5 1 145.73 147.57 11.28 o -5 -5 1 834.51 839.45 28.40 o -4 -5 1 597.93 604.88 21.10 o -3 -5 1 70.68 79.24 6.21 o 1 -5 1 1966.14 2152.03 69.52 o 2 -5 1 392.43 337.92 14.79 o 3 -5 1 3508.12 3523.95 111.99 o 4 -5 1 2.32 -6.13 4.09 o 5 -5 1 4202.98 4334.42 95.85 o 6 -5 1 1650.80 1651.28 53.79 o 7 -5 1 20.65 13.60 7.66 o 8 -5 1 184.71 163.30 14.69 o -7 -4 1 87.33 78.93 9.47 o -6 -4 1 69.74 85.45 8.38 o -5 -4 1 452.68 448.41 17.28 o -4 -4 1 3662.41 3855.97 108.88 o 1 -4 1 2525.52 2908.16 91.76 o 2 -4 1 789.99 815.76 28.71 o 3 -4 1 1294.79 1200.44 40.55 o 4 -4 1 639.41 663.02 24.21 o 5 -4 1 182.36 195.05 7.38 o 6 -4 1 176.11 180.83 12.52 o 7 -4 1 1054.90 1038.49 37.35 o 8 -4 1 249.88 237.21 17.95 o -7 -3 1 4.00 8.02 6.31 o -6 -3 1 921.96 927.85 31.19 o -5 -3 1 1050.13 1145.46 35.85 o -4 -3 1 2305.51 2318.33 66.42 o 1 -3 1 1432.61 1508.31 48.52 o 2 -3 1 1331.62 1488.97 48.47 o 3 -3 1 9974.18 11312.49 346.97 o 4 -3 1 3957.49 4303.71 133.35 o 5 -3 1 144.16 144.00 10.14 o 6 -3 1 590.59 574.36 22.55 o 7 -3 1 5.44 5.95 6.62 o 8 -3 1 617.46 617.14 27.67 o -8 -2 1 356.21 369.06 19.19 o -7 -2 1 20.32 10.66 6.36 o -6 -2 1 1335.67 1423.59 44.59 o -5 -2 1 9.82 7.19 3.78 o 1 -2 1 11587.54 13140.26 401.44 o 2 -2 1 1.96 10.66 2.33 o 3 -2 1 5081.68 5248.99 161.64 o 4 -2 1 2587.30 2724.43 81.11 o 5 -2 1 224.61 264.84 9.00 o 6 -2 1 568.29 592.50 16.42 o 7 -2 1 258.27 243.42 15.31 o 8 -2 1 647.78 591.01 26.38 o -8 -1 1 1327.90 1363.17 46.19 o -7 -1 1 2.36 1.60 6.00 o -6 -1 1 918.97 916.52 30.88 o -5 -1 1 2968.12 3212.87 91.86 o 1 -1 1 16.43 13.86 1.76 o 2 -1 1 86.76 124.61 5.74 o 5 -1 1 995.97 1062.38 24.49 o 6 -1 1 211.78 206.08 22.71 o 7 -1 1 21.66 26.69 5.16 o 8 -1 1 1152.94 1221.56 30.92 o -8 0 1 337.37 333.68 18.41 o -7 0 1 0.03 -1.60 5.64 o -6 0 1 52.66 60.73 7.14 o -5 0 1 2054.26 2088.52 56.64 o 5 0 1 127.39 127.38 6.23 o 6 0 1 18.05 18.06 3.83 o 7 0 1 3.96 6.43 7.37 o 8 0 1 24.21 33.38 7.92 o -8 1 1 472.99 425.23 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196.98 214.40 10.45 o -2 4 1 6473.04 7619.56 235.20 o -1 4 1 714.38 884.35 30.67 o 0 4 1 89.95 97.09 6.36 o 3 4 1 155.24 142.24 8.28 o 4 4 1 5223.56 5734.35 116.01 o 5 4 1 300.82 259.91 14.22 o 6 4 1 3.28 5.90 6.16 o 7 4 1 483.69 475.67 22.40 o -8 5 1 151.02 127.81 14.02 o -7 5 1 735.97 775.93 31.45 o -6 5 1 1105.35 1148.77 40.14 o -5 5 1 786.47 775.74 19.87 o -4 5 1 108.87 108.57 8.53 o -3 5 1 56.45 84.63 5.22 o -2 5 1 7.51 13.97 3.62 o -1 5 1 1418.52 1587.04 52.86 o 0 5 1 2.98 11.33 3.36 o 3 5 1 111.68 106.04 9.54 o 4 5 1 302.09 328.62 10.42 o 5 5 1 90.95 97.72 9.57 o 6 5 1 326.36 356.34 17.90 o 7 5 1 58.79 77.28 10.66 o -8 6 1 254.06 219.47 17.17 o -7 6 1 118.19 75.78 11.59 o -6 6 1 100.47 113.49 11.59 o -5 6 1 1733.41 1694.10 57.34 o -4 6 1 1113.29 1104.65 30.47 o -3 6 1 42.86 58.26 7.99 o -2 6 1 4710.79 4803.99 151.61 o -1 6 1 1288.47 1472.93 50.23 o 1 6 1 744.33 699.48 24.78 o 2 6 1 24.89 30.86 8.04 o 3 6 1 95.51 111.58 6.16 o 4 6 1 733.31 732.94 25.76 o 5 6 1 281.91 294.33 12.13 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