#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203276.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_2203276_Fobs loop_ _publ_author_name 'Ucar, Ibrahim' 'Yesilel, Okan Zafer' 'Bulut, Ahmet' 'Icbudak, Hasan' 'Olmez, Halis' 'Kazak, Canan' _publ_section_title ; Bis(triethanolamine-\k^3^N,O,O')copper(II) squarate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m322 _journal_page_last m324 _journal_volume 60 _journal_year 2004 _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 101.206 _cell_angle_gamma 90.000 _cell_length_a 8.1450 _cell_length_b 13.6340 _cell_length_c 9.0820 _exptl_crystal_F_000 498.00 _reflns_d_resolution_high 0.8136 _[local]_cod_data_source_file ci6336Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6336R P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.02 _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 1 0 0 3364.59 3267.62 77.26 o 2 0 0 4964.18 4915.56 69.26 o 3 0 0 1371.67 1241.71 35.42 o 4 0 0 1212.42 1141.85 30.69 o 5 0 0 1745.64 1715.03 37.01 o 6 0 0 279.36 256.00 29.04 o 7 0 0 1446.42 1477.84 38.45 o 8 0 0 84.63 83.12 32.69 o 9 0 0 66.96 80.70 36.98 o 1 1 0 305.82 333.32 26.50 o 2 1 0 12.97 18.42 15.31 o 3 1 0 1224.24 1284.28 25.15 o 4 1 0 497.30 494.45 19.46 o 5 1 0 74.72 88.46 15.96 o 6 1 0 43.41 47.82 18.68 o 7 1 0 1.63 13.53 19.92 o 8 1 0 12.55 12.30 23.32 o 9 1 0 0.32 4.89 24.24 o 0 2 0 13928.42 14083.15 147.75 o 1 2 0 4707.46 4737.51 53.13 o 2 2 0 121.50 102.02 14.46 o 3 2 0 2992.58 3003.42 33.30 o 4 2 0 1628.64 1567.81 24.42 o 5 2 0 2025.30 2039.21 26.81 o 6 2 0 967.16 948.88 21.81 o 7 2 0 788.91 782.61 23.06 o 8 2 0 660.52 661.48 24.31 o 9 2 0 124.79 114.66 22.87 o 1 3 0 1591.13 1608.92 29.45 o 2 3 0 5.64 8.75 14.77 o 3 3 0 707.48 783.99 26.56 o 4 3 0 453.78 478.97 18.80 o 5 3 0 351.71 354.11 19.20 o 6 3 0 44.47 53.57 20.01 o 7 3 0 8.89 20.88 19.42 o 8 3 0 39.73 44.01 24.43 o 9 3 0 0.89 4.44 26.52 o 0 4 0 38.51 105.47 21.56 o 1 4 0 3457.90 3349.60 36.86 o 2 4 0 6886.54 6943.83 244.58 o 3 4 0 1149.44 1046.42 23.32 o 4 4 0 1054.27 943.95 21.08 o 5 4 0 629.18 642.32 20.03 o 6 4 0 47.28 60.54 20.21 o 7 4 0 104.72 129.64 20.91 o 8 4 0 355.53 355.28 23.69 o 9 4 0 392.42 357.11 28.78 o 1 5 0 176.10 205.78 17.18 o 2 5 0 45.12 57.21 15.85 o 3 5 0 53.71 49.87 15.43 o 4 5 0 23.53 30.40 18.31 o 5 5 0 85.99 99.83 16.54 o 6 5 0 318.53 287.88 18.98 o 7 5 0 56.47 57.95 20.30 o 8 5 0 32.76 29.49 20.95 o 9 5 0 5.92 9.09 24.14 o 0 6 0 136.39 98.74 22.29 o 1 6 0 863.76 842.39 21.09 o 2 6 0 4842.86 4883.08 38.29 o 3 6 0 793.70 822.76 20.81 o 4 6 0 615.37 595.34 19.78 o 5 6 0 39.24 45.71 16.91 o 6 6 0 5.38 15.18 17.70 o 7 6 0 26.16 34.00 21.61 o 8 6 0 63.75 82.16 22.29 o 9 6 0 293.69 264.55 29.72 o 1 7 0 10.63 11.23 15.29 o 2 7 0 0.06 4.50 15.51 o 3 7 0 163.48 171.02 17.72 o 4 7 0 64.62 76.31 18.61 o 5 7 0 44.86 50.75 18.04 o 6 7 0 441.17 433.33 22.99 o 7 7 0 12.27 12.01 23.87 o 8 7 0 3.90 10.63 24.48 o 0 8 0 111.42 89.53 23.91 o 1 8 0 821.03 818.56 20.78 o 2 8 0 158.16 209.36 19.31 o 3 8 0 797.15 758.04 21.06 o 4 8 0 199.59 175.28 18.22 o 5 8 0 107.07 109.04 20.21 o 6 8 0 695.09 709.61 24.23 o 7 8 0 163.73 153.52 20.57 o 8 8 0 220.85 235.66 26.89 o 1 9 0 0.35 7.08 16.34 o 2 9 0 100.48 112.85 18.43 o 3 9 0 23.77 21.53 18.74 o 4 9 0 2.91 2.66 18.44 o 5 9 0 65.64 82.46 20.84 o 6 9 0 8.08 10.20 21.52 o 7 9 0 5.69 5.48 24.77 o 8 9 0 2.14 1.61 25.61 o 0 10 0 2959.49 2971.55 44.40 o 1 10 0 1195.38 1234.34 22.84 o 2 10 0 119.56 114.37 20.23 o 3 10 0 211.41 225.49 18.74 o 4 10 0 150.00 155.15 20.25 o 5 10 0 62.87 93.14 19.56 o 6 10 0 246.86 236.23 20.73 o 7 10 0 140.11 132.21 22.48 o 1 11 0 47.19 44.23 18.77 o 2 11 0 46.85 61.13 18.63 o 3 11 0 440.56 426.41 22.10 o 4 11 0 43.88 48.20 21.15 o 5 11 0 14.95 16.60 21.61 o 6 11 0 14.82 25.81 24.59 o 7 11 0 7.65 8.51 29.06 o 0 12 0 188.70 203.18 24.50 o 1 12 0 985.25 1011.80 25.58 o 2 12 0 381.60 402.57 22.79 o 3 12 0 104.28 126.57 23.15 o 4 12 0 247.21 276.75 21.77 o 5 12 0 143.92 168.90 26.09 o 6 12 0 214.66 213.51 26.70 o 1 13 0 20.64 8.54 19.58 o 2 13 0 1.63 3.06 20.41 o 3 13 0 1.05 9.93 22.75 o 4 13 0 0.50 7.80 22.84 o 5 13 0 81.18 59.82 24.24 o 6 13 0 25.19 24.40 27.40 o 0 14 0 57.07 30.67 34.28 o 1 14 0 480.50 472.64 28.62 o 2 14 0 391.21 433.09 24.24 o 3 14 0 239.77 254.49 25.63 o 4 14 0 254.53 254.63 24.16 o 5 14 0 87.20 84.97 27.49 o 1 15 0 2.27 1.14 24.12 o 2 15 0 0.20 9.91 26.03 o 3 15 0 0.03 5.22 25.70 o 4 15 0 80.84 67.47 26.19 o 0 16 0 186.73 249.89 40.42 o 1 16 0 126.36 121.87 26.30 o 2 16 0 366.36 358.47 26.20 o -9 1 1 91.78 100.55 22.31 o -8 1 1 143.18 156.49 21.83 o -7 1 1 552.90 544.54 20.86 o -6 1 1 2203.14 2197.59 26.58 o -5 1 1 646.38 611.60 48.91 o -4 1 1 1545.37 1510.10 24.44 o -3 1 1 323.96 297.97 25.53 o -2 1 1 80.00 126.51 15.04 o -1 1 1 9240.48 9488.97 74.22 o 0 1 1 6311.97 6153.02 315.10 o 1 1 1 9731.48 9456.27 236.01 o 2 1 1 5300.92 5397.66 53.21 o 3 1 1 123.16 95.46 15.50 o 4 1 1 1557.73 1469.45 33.15 o 5 1 1 1153.26 1114.79 24.07 o 6 1 1 1458.20 1476.77 41.48 o 7 1 1 196.22 204.35 22.67 o 8 1 1 2.05 2.36 24.14 o 9 1 1 99.74 104.33 25.70 o -9 2 1 35.34 35.11 22.87 o -8 2 1 73.24 79.45 19.69 o -7 2 1 21.95 28.01 19.59 o -6 2 1 27.98 41.20 17.37 o -5 2 1 0.31 11.17 16.78 o -4 2 1 860.85 930.36 40.88 o -3 2 1 29.45 38.61 13.12 o -2 2 1 1390.71 1416.75 26.53 o -1 2 1 41.05 31.55 12.26 o 0 2 1 332.59 363.44 19.95 o 1 2 1 4.34 17.46 12.79 o 2 2 1 1.80 8.58 15.08 o 3 2 1 889.58 963.61 52.70 o 4 2 1 731.59 753.70 21.90 o 5 2 1 35.65 51.91 17.64 o 6 2 1 3.76 18.99 19.22 o 7 2 1 431.77 403.24 22.57 o 8 2 1 7.35 9.94 23.91 o 9 2 1 25.24 23.98 26.40 o -9 3 1 73.00 70.88 23.39 o -8 3 1 638.75 645.22 24.43 o -7 3 1 479.51 487.16 21.98 o -6 3 1 904.70 926.64 26.88 o -5 3 1 1653.39 1666.34 25.48 o -4 3 1 1330.11 1298.39 21.81 o -3 3 1 6731.75 6899.89 44.13 o -2 3 1 46.74 84.30 13.40 o -1 3 1 775.89 705.64 28.90 o 0 3 1 1576.90 1744.98 66.26 o 1 3 1 7976.67 7920.57 101.17 o 2 3 1 322.24 242.40 18.93 o 3 3 1 1683.23 1656.94 61.90 o 4 3 1 2882.47 2794.05 41.94 o 5 3 1 424.08 413.50 20.25 o 6 3 1 964.05 1009.46 31.72 o 7 3 1 49.95 59.65 20.79 o 8 3 1 582.88 559.35 25.12 o 9 3 1 150.14 163.20 28.61 o -9 4 1 0.31 5.62 21.35 o -8 4 1 68.11 61.90 21.28 o -7 4 1 38.75 38.88 20.41 o -6 4 1 31.21 40.60 18.78 o -5 4 1 18.66 22.42 18.39 o -4 4 1 82.97 89.90 15.21 o -3 4 1 614.77 632.34 19.87 o -2 4 1 148.94 152.11 16.44 o -1 4 1 4578.29 4701.74 98.18 o 0 4 1 0.06 2.78 14.00 o 1 4 1 4049.92 4174.82 104.76 o 2 4 1 945.47 980.92 23.23 o 3 4 1 1655.64 1737.82 47.81 o 4 4 1 1.49 8.55 16.53 o 5 4 1 48.44 60.37 18.27 o 6 4 1 8.31 13.16 17.72 o 7 4 1 14.89 9.13 20.24 o 8 4 1 2.36 6.31 24.29 o 9 4 1 1.58 8.23 28.82 o -9 5 1 160.44 165.94 27.21 o -8 5 1 246.26 229.43 23.06 o -7 5 1 236.67 248.89 19.58 o -6 5 1 3.24 5.15 16.16 o -5 5 1 99.21 100.26 16.44 o -4 5 1 2040.83 1997.60 24.80 o -3 5 1 1989.05 2027.74 26.50 o -2 5 1 5455.75 5545.62 40.48 o -1 5 1 505.14 611.68 19.75 o 0 5 1 4126.42 4190.48 70.36 o 1 5 1 4290.49 4357.77 92.20 o 2 5 1 2454.35 2373.20 37.99 o 3 5 1 5562.20 5600.98 75.43 o 4 5 1 1770.47 1782.23 37.03 o 5 5 1 441.03 419.76 19.50 o 6 5 1 61.84 54.93 20.05 o 7 5 1 59.84 73.90 22.33 o 8 5 1 224.81 227.76 24.74 o 9 5 1 205.95 198.16 28.81 o -9 6 1 6.97 6.12 27.61 o -8 6 1 13.62 13.25 21.64 o -7 6 1 2.32 12.10 18.27 o -6 6 1 270.55 257.04 19.58 o -5 6 1 73.71 77.66 17.98 o -4 6 1 0.05 10.51 17.75 o -3 6 1 261.23 264.92 17.98 o -2 6 1 4.65 7.01 13.19 o -1 6 1 57.72 58.40 15.86 o 0 6 1 508.72 512.53 50.28 o 1 6 1 37.47 44.54 15.33 o 2 6 1 1321.00 1340.39 29.17 o 3 6 1 244.62 227.24 17.86 o 4 6 1 574.37 586.54 21.67 o 5 6 1 295.01 286.80 20.09 o 6 6 1 30.69 28.32 20.78 o 7 6 1 54.59 60.82 23.14 o 8 6 1 6.31 6.19 24.04 o -9 7 1 86.44 62.97 23.12 o -8 7 1 173.94 185.88 23.92 o -7 7 1 494.89 483.87 22.36 o -6 7 1 194.36 224.96 19.96 o -5 7 1 315.99 309.29 21.62 o -4 7 1 664.14 647.08 21.03 o -3 7 1 962.95 896.57 20.89 o -2 7 1 342.14 315.08 17.51 o -1 7 1 237.32 198.55 15.97 o 0 7 1 1038.09 977.21 22.51 o 1 7 1 283.18 254.54 16.49 o 2 7 1 1412.07 1364.01 24.88 o 3 7 1 1652.01 1600.59 24.96 o 4 7 1 1737.03 1777.64 26.04 o 5 7 1 521.65 526.58 23.91 o 6 7 1 207.58 231.67 22.85 o 7 7 1 187.99 216.67 23.02 o 8 7 1 152.79 158.48 28.91 o -8 8 1 4.85 2.03 24.55 o -7 8 1 0.11 8.58 20.33 o -6 8 1 211.05 201.13 20.54 o -5 8 1 108.54 105.91 18.78 o -4 8 1 354.34 348.85 18.91 o -3 8 1 1.50 7.15 15.68 o -2 8 1 71.21 77.72 16.69 o -1 8 1 110.24 107.69 18.17 o 0 8 1 25.73 23.06 18.28 o 1 8 1 159.53 166.67 17.93 o 2 8 1 35.46 31.31 15.13 o 3 8 1 122.28 117.81 18.42 o 4 8 1 310.80 289.07 21.19 o 5 8 1 385.38 364.28 22.64 o 6 8 1 7.37 11.90 21.64 o 7 8 1 1.22 6.74 25.85 o 8 8 1 17.57 26.18 25.89 o -8 9 1 48.04 42.62 25.46 o -7 9 1 203.95 216.22 25.41 o -6 9 1 691.96 666.88 24.93 o -5 9 1 476.18 490.59 23.66 o -4 9 1 266.63 279.09 19.64 o -3 9 1 162.14 161.94 19.22 o -2 9 1 346.84 349.55 17.89 o -1 9 1 1943.26 1881.78 27.09 o 0 9 1 1244.89 1314.42 27.13 o 1 9 1 290.24 284.16 17.69 o 2 9 1 875.73 873.30 22.78 o 3 9 1 297.09 302.87 21.74 o 4 9 1 151.11 175.31 20.80 o 5 9 1 765.47 750.90 22.46 o 6 9 1 370.57 352.19 25.35 o 7 9 1 339.26 321.59 27.31 o 8 9 1 21.41 24.61 22.69 o -7 10 1 3.30 11.61 22.98 o -6 10 1 0.52 -11.23 21.53 o -5 10 1 116.07 104.52 19.79 o -4 10 1 216.20 197.93 20.69 o -3 10 1 1.23 0.50 18.26 o -2 10 1 26.69 24.41 19.29 o -1 10 1 40.17 50.75 19.68 o 0 10 1 67.99 79.71 19.88 o 1 10 1 43.99 38.65 19.60 o 2 10 1 114.47 114.56 18.77 o 3 10 1 141.60 132.89 20.15 o 4 10 1 2.13 1.04 21.40 o 5 10 1 144.73 133.62 23.04 o 6 10 1 10.17 12.61 24.07 o 7 10 1 51.95 48.87 22.81 o -7 11 1 72.44 75.70 24.09 o -6 11 1 181.26 187.61 24.58 o -5 11 1 401.52 389.67 23.84 o -4 11 1 41.71 63.17 20.05 o -3 11 1 11.13 3.76 19.92 o -2 11 1 1064.60 1072.11 23.31 o -1 11 1 344.41 374.57 22.41 o 0 11 1 1779.12 1813.18 31.36 o 1 11 1 452.88 443.94 21.21 o 2 11 1 1174.52 1233.64 57.38 o 3 11 1 401.43 418.22 22.02 o 4 11 1 40.43 60.69 20.58 o 5 11 1 584.56 604.03 27.22 o 6 11 1 114.38 112.58 22.38 o 7 11 1 207.16 187.66 26.33 o -6 12 1 31.93 24.46 26.71 o -5 12 1 5.09 -1.36 22.52 o -4 12 1 4.51 7.87 20.05 o -3 12 1 46.80 47.24 18.67 o -2 12 1 2.76 5.38 18.43 o -1 12 1 36.59 35.61 18.97 o 0 12 1 75.97 69.07 19.39 o 1 12 1 220.38 222.36 19.46 o 2 12 1 21.32 23.70 20.81 o 3 12 1 11.93 17.62 19.72 o 4 12 1 6.80 6.86 21.79 o 5 12 1 95.63 92.50 23.90 o 6 12 1 0.50 8.83 27.33 o -6 13 1 90.70 80.34 25.55 o -5 13 1 489.76 465.61 28.58 o -4 13 1 71.96 93.31 24.10 o -3 13 1 155.02 175.48 23.22 o -2 13 1 322.28 334.59 23.49 o -1 13 1 16.54 29.52 21.27 o 0 13 1 190.62 200.07 22.58 o 1 13 1 182.78 196.95 20.70 o 2 13 1 281.88 299.31 23.11 o 3 13 1 378.85 366.50 24.43 o 4 13 1 197.07 195.86 23.19 o 5 13 1 149.18 153.15 27.65 o -5 14 1 0.76 11.33 26.89 o -4 14 1 2.01 12.45 23.85 o -3 14 1 40.93 39.28 22.65 o -2 14 1 30.89 19.65 20.64 o -1 14 1 0.00 1.03 23.07 o 0 14 1 0.41 6.25 21.50 o 1 14 1 5.36 13.12 22.89 o 2 14 1 36.51 35.44 23.99 o 3 14 1 63.61 67.74 24.09 o 4 14 1 42.89 37.87 24.74 o 5 14 1 18.10 23.86 27.00 o -4 15 1 204.75 168.55 27.61 o -3 15 1 275.30 278.81 27.97 o -2 15 1 292.48 281.62 24.33 o -1 15 1 118.79 150.75 24.88 o 0 15 1 180.56 185.39 26.48 o 1 15 1 127.31 138.18 25.07 o 2 15 1 75.48 92.53 24.40 o 3 15 1 381.10 385.07 25.14 o 4 15 1 75.41 75.00 27.93 o -2 16 1 0.05 0.69 28.67 o -1 16 1 0.13 -0.23 25.95 o 0 16 1 41.30 41.31 25.67 o 1 16 1 0.90 4.35 24.50 o 2 16 1 23.51 15.55 25.79 o -9 0 2 6.56 8.93 35.17 o -8 0 2 2.13 9.37 28.12 o -7 0 2 923.90 952.44 34.22 o -6 0 2 389.58 399.75 29.08 o -5 0 2 6.97 12.58 25.45 o -4 0 2 1792.33 1791.15 36.07 o -3 0 2 22.39 49.32 20.52 o -2 0 2 4641.82 4391.51 57.70 o -1 0 2 967.74 1098.80 37.08 o 0 0 2 7330.43 7290.56 101.53 o 1 0 2 1719.80 1743.16 55.15 o 2 0 2 1382.84 1601.37 46.53 o 3 0 2 869.25 796.87 34.95 o 4 0 2 139.26 99.64 27.17 o 5 0 2 1439.06 1417.29 38.93 o 6 0 2 487.40 499.32 30.48 o 7 0 2 380.76 371.23 34.62 o 8 0 2 3.60 23.62 37.35 o 9 0 2 12.29 18.28 42.25 o -9 1 2 39.92 30.61 21.39 o -8 1 2 2.53 5.61 19.91 o -7 1 2 23.82 30.65 16.08 o -6 1 2 94.33 104.62 18.14 o -5 1 2 4.19 11.28 14.94 o -4 1 2 418.95 414.54 15.97 o -3 1 2 322.98 345.92 16.00 o -2 1 2 4704.88 4948.89 63.55 o -1 1 2 10497.17 10897.77 70.25 o 0 1 2 261.22 255.47 19.68 o 1 1 2 2291.52 2359.26 43.60 o 2 1 2 399.78 416.54 22.73 o 3 1 2 403.17 460.38 22.19 o 4 1 2 64.35 65.08 18.99 o 5 1 2 164.37 174.64 20.61 o 6 1 2 94.04 92.06 21.42 o 7 1 2 48.86 60.00 23.51 o 8 1 2 13.04 6.82 23.27 o 9 1 2 80.00 64.40 30.44 o -9 2 2 8.35 20.48 21.50 o -8 2 2 59.25 72.24 22.74 o -7 2 2 488.69 511.42 20.50 o -6 2 2 394.25 382.31 18.53 o -5 2 2 770.21 746.72 19.28 o -4 2 2 718.51 716.66 18.41 o -3 2 2 2156.88 2036.03 97.01 o -2 2 2 2081.11 2066.40 49.11 o -1 2 2 103.79 171.32 16.21 o 0 2 2 1059.38 1068.15 48.01 o 1 2 2 316.07 287.10 21.23 o 2 2 2 413.30 381.07 19.01 o 3 2 2 155.49 103.67 19.21 o 4 2 2 483.81 447.36 20.97 o 5 2 2 1293.32 1288.30 34.05 o 6 2 2 603.00 613.70 22.64 o 7 2 2 318.46 322.39 23.22 o 8 2 2 111.96 119.66 24.77 o 9 2 2 37.76 44.17 30.09 o -9 3 2 60.61 59.34 22.92 o -8 3 2 33.63 39.90 20.65 o -7 3 2 1.75 6.24 17.86 o -6 3 2 16.03 30.64 18.17 o -5 3 2 0.43 14.75 16.65 o -4 3 2 443.58 412.19 47.71 o -3 3 2 1792.68 1909.19 25.38 o -2 3 2 2114.80 2230.05 119.00 o -1 3 2 1661.50 1762.84 86.10 o 0 3 2 364.33 379.64 18.78 o 1 3 2 276.13 315.36 24.07 o 2 3 2 428.89 461.56 29.72 o 3 3 2 1080.75 1202.74 34.13 o 4 3 2 60.59 67.71 20.11 o 5 3 2 107.11 120.41 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