#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207695.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_2207695_Fobs loop_ _publ_author_name 'Gao, En-Jun' 'Ding, Li-Na' 'Chen, Mao-Sheng' 'Sun, Ya-Guang' 'He, Ling-Ling' _publ_section_title ; Bis{[2-hydroxy-\kO-1,1-bis(hydroxymethyl)ethylamino-\kN]acetato-\kO}copper(II) ; _journal_coeditor_code WW6396 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2720 _journal_page_last m2721 _journal_volume 61 _journal_year 2005 _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 99.460 _cell_angle_gamma 90.000 _cell_length_a 14.3431 _cell_length_b 9.1271 _cell_length_c 12.2913 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file ww6396Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50317E in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.02 _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 17754.43 17232.66 769.86 o 3 0 0 463.75 355.38 27.19 o 4 0 0 30722.75 29031.48 931.57 o 5 0 0 121.75 122.83 15.21 o 6 0 0 5040.08 5581.04 181.51 o 7 0 0 243.80 212.01 14.33 o 8 0 0 3481.23 3355.63 111.02 o 9 0 0 1289.87 1125.87 44.47 o 10 0 0 1333.64 1284.60 50.69 o 11 0 0 859.14 867.68 56.46 o 12 0 0 4595.19 4691.05 219.85 o 13 0 0 1368.12 1413.90 86.58 o 14 0 0 1640.92 1780.93 102.85 o 15 0 0 347.05 343.12 55.57 o 16 0 0 568.20 675.23 68.47 o 1 1 0 32.15 -8.97 5.98 o 2 1 0 8544.62 8956.99 189.67 o 3 1 0 10.28 4.36 4.44 o 4 1 0 2786.83 3067.48 81.43 o 5 1 0 0.75 -4.53 5.35 o 6 1 0 416.00 403.01 16.54 o 7 1 0 0.77 -7.79 9.11 o 8 1 0 1211.90 1328.24 34.23 o 9 1 0 92.14 82.54 12.59 o 10 1 0 581.57 582.69 25.66 o 11 1 0 103.97 104.38 18.52 o 12 1 0 46.95 46.41 31.39 o 13 1 0 4.18 -4.84 71.90 o 14 1 0 246.10 267.73 36.54 o 15 1 0 9.75 92.30 36.96 o 16 1 0 66.93 73.73 40.42 o 0 2 0 1209.34 1514.15 72.97 o 1 2 0 1.21 -3.49 2.33 o 2 2 0 49735.78 56944.80 1091.75 o 3 2 0 60.15 50.70 5.01 o 4 2 0 1487.64 1817.18 49.70 o 5 2 0 3.59 -7.86 7.21 o 6 2 0 1131.57 963.43 31.00 o 7 2 0 405.71 366.13 24.69 o 8 2 0 288.28 275.84 15.60 o 9 2 0 374.51 329.39 18.25 o 10 2 0 5107.63 5242.66 140.67 o 11 2 0 1361.49 1310.79 44.61 o 12 2 0 1536.18 1718.94 86.03 o 13 2 0 473.75 420.68 34.33 o 14 2 0 556.30 591.29 41.12 o 15 2 0 589.11 493.40 42.32 o 16 2 0 253.41 336.68 44.13 o 1 3 0 124.61 143.73 5.20 o 2 3 0 5942.02 6983.23 166.66 o 3 3 0 209.01 236.66 7.07 o 4 3 0 2944.69 3302.92 71.24 o 5 3 0 49.80 48.82 6.53 o 6 3 0 3431.67 3723.87 121.61 o 7 3 0 59.03 51.38 15.39 o 8 3 0 1138.13 1209.06 38.48 o 9 3 0 0.78 -22.33 14.89 o 10 3 0 78.19 82.34 17.63 o 11 3 0 88.49 61.63 19.61 o 12 3 0 6.86 -25.83 21.60 o 13 3 0 1.90 -17.70 24.51 o 14 3 0 119.01 74.29 34.33 o 15 3 0 44.79 22.75 37.09 o 16 3 0 947.21 727.90 51.61 o 0 4 0 8379.22 9106.34 260.29 o 1 4 0 154.05 168.25 8.38 o 2 4 0 7204.84 7683.30 165.04 o 3 4 0 25.71 29.00 4.39 o 4 4 0 9700.98 10547.80 204.06 o 5 4 0 707.97 713.11 17.19 o 6 4 0 15367.47 16762.08 438.36 o 7 4 0 411.24 364.04 28.78 o 8 4 0 5451.46 5817.48 216.30 o 9 4 0 1275.25 1174.35 40.29 o 10 4 0 1418.62 1595.08 51.24 o 11 4 0 332.93 338.80 32.96 o 12 4 0 519.94 566.88 29.82 o 13 4 0 562.28 590.32 52.09 o 14 4 0 762.24 811.45 47.06 o 15 4 0 453.22 468.87 63.38 o 1 5 0 158.25 162.55 8.67 o 2 5 0 888.86 1143.16 27.42 o 3 5 0 74.41 97.22 6.06 o 4 5 0 195.93 267.63 13.17 o 5 5 0 606.24 594.40 19.22 o 6 5 0 302.37 359.39 12.70 o 7 5 0 40.39 47.55 14.50 o 8 5 0 3.33 1.02 15.93 o 9 5 0 348.98 388.48 22.65 o 10 5 0 2.55 -9.02 26.28 o 11 5 0 96.63 76.69 29.95 o 12 5 0 49.10 65.54 37.93 o 13 5 0 40.25 84.36 37.04 o 14 5 0 49.16 5.23 47.02 o 0 6 0 659.51 603.65 22.36 o 1 6 0 154.79 183.90 8.60 o 2 6 0 191.26 293.39 12.52 o 3 6 0 139.57 163.71 13.32 o 4 6 0 7012.90 7576.69 177.33 o 5 6 0 23.56 28.98 17.49 o 6 6 0 1673.39 1867.79 134.87 o 7 6 0 923.52 847.22 38.19 o 8 6 0 2103.91 2255.59 128.39 o 9 6 0 131.78 134.65 45.86 o 10 6 0 303.00 221.81 45.86 o 11 6 0 462.46 462.86 83.68 o 12 6 0 945.11 997.28 52.30 o 13 6 0 405.89 386.94 43.69 o 14 6 0 770.96 672.98 71.49 o 1 7 0 70.62 85.80 8.92 o 2 7 0 957.90 1012.02 26.01 o 3 7 0 300.26 317.63 12.95 o 4 7 0 350.30 474.47 64.33 o 5 7 0 69.42 59.00 20.33 o 6 7 0 134.94 155.96 31.48 o 7 7 0 333.52 349.32 28.85 o 8 7 0 516.61 522.42 39.06 o 9 7 0 29.93 12.18 29.41 o 10 7 0 559.11 636.96 87.32 o 11 7 0 5.96 14.84 35.77 o 12 7 0 477.62 457.24 52.85 o 0 8 0 73.04 53.07 14.70 o 1 8 0 60.67 56.64 10.52 o 2 8 0 3030.75 2955.07 77.32 o 3 8 0 5.58 -1.18 15.63 o 4 8 0 1915.06 2209.03 119.66 o 5 8 0 392.04 389.14 29.12 o 6 8 0 4276.49 4237.59 440.38 o 7 8 0 47.50 13.00 28.20 o 8 8 0 1486.56 1505.03 130.70 o 9 8 0 391.56 336.60 37.64 o 10 8 0 910.75 779.21 149.63 o 11 8 0 73.57 61.21 64.03 o 1 9 0 262.67 245.37 18.73 o 2 9 0 108.28 97.56 22.90 o 3 9 0 214.35 186.61 24.47 o 4 9 0 195.90 158.93 56.28 o 5 9 0 547.29 623.69 60.07 o 6 9 0 41.40 36.57 50.18 o 7 9 0 157.54 118.00 54.56 o 8 9 0 75.56 47.40 57.34 o 9 9 0 110.20 54.33 59.95 o 0 10 0 1286.09 1540.90 91.67 o 1 10 0 8.72 2.89 28.79 o 2 10 0 230.19 311.57 28.09 o 3 10 0 114.58 95.60 25.64 o 4 10 0 701.70 778.39 38.62 o 5 10 0 92.50 76.75 27.25 o 6 10 0 872.38 920.04 85.42 o -16 1 1 260.71 249.02 41.37 o -15 1 1 0.99 7.85 35.35 o -14 1 1 799.74 877.79 46.48 o -13 1 1 140.11 116.76 30.52 o -12 1 1 2071.10 2138.05 78.36 o -11 1 1 989.10 912.43 32.59 o -10 1 1 5028.21 4585.49 122.82 o -9 1 1 3932.71 3421.89 80.58 o -8 1 1 3051.73 2614.81 62.39 o -7 1 1 308.02 253.02 11.08 o -6 1 1 490.77 427.38 13.08 o -5 1 1 526.18 418.94 12.59 o -4 1 1 769.67 663.28 17.74 o -3 1 1 984.17 736.14 18.59 o -2 1 1 3635.22 3063.39 65.79 o -1 1 1 26422.78 26006.15 629.93 o 0 1 1 9294.29 8504.60 181.89 o 1 1 1 20440.33 19567.11 583.17 o 2 1 1 4114.74 3660.26 105.22 o 3 1 1 11732.58 11872.73 309.53 o 4 1 1 378.05 352.61 12.25 o 5 1 1 5949.47 5212.84 137.30 o 6 1 1 1369.85 1271.49 40.02 o 7 1 1 8875.03 8801.84 231.29 o 8 1 1 0.84 -4.85 11.93 o 9 1 1 3563.57 3420.48 92.99 o 10 1 1 1.30 -0.23 15.86 o 11 1 1 3449.62 3842.78 128.35 o 12 1 1 106.75 82.66 26.80 o 13 1 1 2195.47 2453.04 91.85 o 14 1 1 30.67 75.77 32.91 o 15 1 1 1548.12 1734.44 74.00 o 16 1 1 106.35 164.06 60.33 o -16 2 1 18.75 -5.09 39.40 o -15 2 1 8.45 -6.46 42.40 o -14 2 1 42.52 57.17 50.42 o -13 2 1 246.92 184.18 42.61 o -12 2 1 26.11 -18.99 20.78 o -11 2 1 65.51 0.39 26.53 o -10 2 1 183.11 184.59 29.36 o -9 2 1 13.75 -0.60 13.98 o -8 2 1 314.22 314.92 13.45 o -7 2 1 974.94 936.40 25.64 o -6 2 1 1207.82 1209.53 31.46 o -5 2 1 91.14 116.56 6.92 o -4 2 1 201.45 223.19 6.37 o -3 2 1 349.20 347.15 9.50 o -2 2 1 1018.32 1015.87 26.15 o -1 2 1 17547.33 18813.18 456.28 o 0 2 1 4906.39 4830.20 103.80 o 1 2 1 6104.21 6321.49 144.39 o 2 2 1 331.73 316.72 18.71 o 3 2 1 983.63 1054.08 47.95 o 4 2 1 833.13 870.37 26.34 o 5 2 1 16888.16 17847.92 619.32 o 6 2 1 2943.39 2780.62 75.40 o 7 2 1 531.67 673.45 41.20 o 8 2 1 30.24 26.57 19.14 o 9 2 1 240.42 244.84 17.62 o 10 2 1 70.17 52.96 17.35 o 11 2 1 1526.49 1660.48 52.40 o 12 2 1 71.80 71.15 27.98 o 13 2 1 10.35 -24.20 30.00 o 14 2 1 5.71 17.15 33.83 o 15 2 1 35.17 42.08 46.93 o 16 2 1 0.05 19.11 41.10 o -16 3 1 1127.13 1055.43 56.82 o -15 3 1 113.21 87.22 38.17 o -14 3 1 608.36 621.92 106.31 o -13 3 1 251.55 264.53 26.31 o -12 3 1 2058.77 2196.29 87.43 o -11 3 1 1088.60 978.10 65.34 o -10 3 1 893.39 944.26 46.88 o -9 3 1 146.75 172.91 16.03 o -8 3 1 1533.00 1434.40 43.32 o -7 3 1 2713.36 2361.91 56.32 o -6 3 1 1847.39 1679.25 40.87 o -5 3 1 1219.17 1140.89 24.22 o -4 3 1 3696.94 3533.29 69.12 o -3 3 1 27575.72 28861.09 614.65 o -2 3 1 9099.02 8619.21 210.36 o -1 3 1 13737.48 13925.77 405.83 o 0 3 1 3307.68 3080.00 66.91 o 1 3 1 13497.95 14137.36 272.60 o 2 3 1 382.06 326.47 8.34 o 3 3 1 866.63 755.33 19.85 o 4 3 1 1131.03 1065.39 31.49 o 5 3 1 1873.71 1969.23 100.54 o 6 3 1 554.82 652.47 21.92 o 7 3 1 752.93 703.80 24.39 o 8 3 1 268.72 245.30 16.61 o 9 3 1 5994.71 6464.88 227.67 o 10 3 1 9.53 -19.17 18.07 o 11 3 1 3320.42 3791.87 130.72 o 12 3 1 10.38 -2.34 22.65 o 13 3 1 1747.53 2050.25 113.56 o 14 3 1 73.56 13.71 63.59 o 15 3 1 977.47 1125.48 56.82 o -15 4 1 393.35 333.53 59.83 o -14 4 1 1.47 -29.46 36.81 o -13 4 1 18.06 35.44 31.57 o -12 4 1 47.13 35.70 22.58 o -11 4 1 377.66 376.86 31.24 o -10 4 1 3.03 14.90 27.13 o -9 4 1 3.44 -19.96 15.92 o -8 4 1 733.98 745.65 26.54 o -7 4 1 88.84 74.73 12.68 o -6 4 1 200.43 213.79 9.18 o -5 4 1 373.63 456.36 15.95 o -4 4 1 1790.44 1989.51 44.47 o -3 4 1 956.64 995.09 23.68 o -2 4 1 1077.02 1178.90 31.39 o -1 4 1 4493.86 5063.83 164.06 o 0 4 1 305.37 356.01 15.33 o 1 4 1 10273.19 11009.98 203.18 o 2 4 1 302.94 316.39 8.90 o 3 4 1 27.04 24.45 4.30 o 4 4 1 776.71 726.06 20.80 o 5 4 1 65.85 75.16 13.71 o 6 4 1 50.61 38.67 14.33 o 7 4 1 4036.39 4622.89 154.87 o 8 4 1 1608.69 1596.32 50.79 o 9 4 1 98.13 97.58 23.66 o 10 4 1 17.23 44.98 19.35 o 11 4 1 52.66 39.66 21.71 o 12 4 1 229.77 236.75 26.69 o 13 4 1 58.85 79.63 26.77 o 14 4 1 64.50 89.97 36.27 o 15 4 1 1265.56 1323.61 62.50 o -15 5 1 298.73 212.32 57.70 o -14 5 1 1652.82 1575.00 190.53 o -13 5 1 311.99 233.44 61.66 o -12 5 1 275.49 302.06 34.62 o -11 5 1 67.58 29.68 28.07 o -10 5 1 1488.91 1417.82 99.72 o -9 5 1 2284.95 2174.95 79.75 o -8 5 1 2777.00 2518.56 101.99 o -7 5 1 1095.37 1119.86 40.88 o -6 5 1 5420.21 5117.38 111.06 o -5 5 1 9419.94 8899.73 189.75 o -4 5 1 3667.29 3298.62 72.21 o -3 5 1 2741.92 2412.43 53.12 o -2 5 1 1526.38 1393.02 37.33 o -1 5 1 5381.30 5465.27 135.05 o 0 5 1 693.19 673.30 21.68 o 1 5 1 612.59 564.50 16.88 o 2 5 1 392.83 363.71 10.01 o 3 5 1 965.32 935.10 24.24 o 4 5 1 2.77 5.84 5.46 o 5 5 1 2646.75 2776.67 76.36 o 6 5 1 1002.97 967.87 33.72 o 7 5 1 6361.11 7029.81 251.17 o 8 5 1 3.78 -5.17 16.86 o 9 5 1 2847.23 2960.64 157.14 o 10 5 1 6.94 36.29 21.33 o 11 5 1 2113.12 2435.44 73.48 o 12 5 1 31.69 35.95 26.23 o 13 5 1 1818.43 2252.30 317.20 o 14 5 1 33.02 54.82 41.09 o -14 6 1 28.04 25.07 42.37 o -13 6 1 62.06 47.68 38.05 o -12 6 1 4.44 0.05 35.14 o -11 6 1 138.40 120.79 34.86 o -10 6 1 836.86 811.68 54.62 o -9 6 1 68.40 43.21 24.92 o -8 6 1 26.18 9.07 22.43 o -7 6 1 866.48 933.45 46.28 o -6 6 1 415.64 453.35 21.95 o -5 6 1 110.07 108.91 9.83 o -4 6 1 13.17 18.54 11.65 o -3 6 1 256.50 339.16 14.97 o -2 6 1 839.13 849.92 33.99 o -1 6 1 21.82 22.51 8.36 o 0 6 1 35.98 40.13 6.80 o 1 6 1 127.03 180.39 8.54 o 2 6 1 145.94 125.50 6.79 o 3 6 1 3.03 8.69 6.57 o 4 6 1 60.04 71.50 12.94 o 5 6 1 912.97 948.63 32.77 o 6 6 1 560.94 572.58 23.83 o 7 6 1 112.88 159.50 22.41 o 8 6 1 31.41 12.14 30.06 o 9 6 1 74.95 55.83 27.44 o 10 6 1 82.64 56.05 30.65 o 11 6 1 64.03 86.26 34.60 o 12 6 1 50.07 45.59 37.59 o 13 6 1 66.20 88.64 41.71 o -13 7 1 90.35 80.66 55.98 o -12 7 1 686.96 685.31 63.53 o -11 7 1 869.32 702.91 60.07 o -10 7 1 303.11 317.55 44.80 o -9 7 1 65.96 59.52 35.30 o -8 7 1 1242.08 1178.60 113.45 o -7 7 1 2525.09 2201.41 126.14 o -6 7 1 2145.81 1822.22 69.28 o -5 7 1 2476.83 2160.17 145.34 o -4 7 1 1837.48 1639.34 40.49 o -3 7 1 1752.02 1685.79 46.63 o -2 7 1 154.40 162.63 12.16 o -1 7 1 170.88 220.55 10.69 o 0 7 1 76.77 81.42 8.87 o 1 7 1 436.49 507.10 18.11 o 2 7 1 202.26 207.01 19.44 o 3 7 1 3721.07 3807.27 84.35 o 4 7 1 623.24 611.71 45.98 o 5 7 1 1849.27 1998.81 146.62 o 6 7 1 14.12 8.89 30.30 o 7 7 1 386.12 423.44 32.22 o 8 7 1 2.49 -36.23 40.60 o 9 7 1 514.34 652.74 77.97 o 10 7 1 1.98 -18.99 34.55 o 11 7 1 691.01 790.69 93.12 o 12 7 1 20.01 13.03 41.34 o -11 8 1 96.74 60.31 50.57 o -10 8 1 171.32 106.29 36.08 o -9 8 1 744.25 665.98 117.17 o -8 8 1 277.42 250.31 56.58 o -7 8 1 28.09 6.48 26.74 o -6 8 1 102.69 103.39 25.29 o -5 8 1 546.93 566.32 57.52 o -4 8 1 578.51 566.19 30.72 o -3 8 1 16.88 29.46 12.70 o -2 8 1 98.01 111.00 11.19 o -1 8 1 377.44 417.26 15.41 o 0 8 1 547.96 557.43 17.60 o 1 8 1 289.28 313.01 17.22 o 2 8 1 104.52 130.88 14.67 o 3 8 1 147.67 144.07 23.29 o 4 8 1 212.68 170.94 23.61 o 5 8 1 200.75 276.48 43.61 o 6 8 1 184.52 195.17 44.98 o 7 8 1 0.03 -18.94 44.15 o 8 8 1 662.89 621.69 66.75 o 9 8 1 148.14 144.15 55.95 o 10 8 1 194.61 191.40 48.76 o 11 8 1 22.04 -41.69 42.22 o -9 9 1 506.71 338.32 96.70 o -8 9 1 859.75 732.13 135.73 o -7 9 1 871.82 935.09 75.93 o -6 9 1 966.18 1030.90 76.81 o -5 9 1 509.49 549.00 58.35 o -4 9 1 330.54 311.28 49.12 o -3 9 1 289.93 276.61 23.61 o -2 9 1 803.45 764.63 58.34 o -1 9 1 335.87 292.30 20.65 o 0 9 1 203.67 223.15 31.93 o 1 9 1 1777.03 1790.20 52.28 o 2 9 1 620.63 586.53 29.57 o 3 9 1 1663.86 1729.35 61.28 o 4 9 1 205.85 184.96 26.01 o 5 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