#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223685.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_2223685_Fobs loop_ _publ_author_name 'Pa\,sao\(glu, H\"umeyra' 'Ka\,sta\,s, G\"okhan' 'Ye\,silel, Okan Z.' 'Y\?ild\?ir\?im, M. Hakk\?i' _publ_section_title ; [N-(2-Hydroxyethyl)ethylenediamine]oxalatocopper(II) ; _journal_coeditor_code CI2929 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1337 _journal_page_last m1338 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.9766 _cell_length_b 8.7263 _cell_length_c 13.0191 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file ci2929Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hum49 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 1453.37 1471.53 16.58 o 4 0 0 5848.28 5542.60 20.12 o 6 0 0 4474.23 4293.52 205.14 o 8 0 0 691.79 725.36 24.40 o 10 0 0 422.38 344.54 16.88 o 1 1 0 150.68 188.89 5.82 o 2 1 0 383.30 365.03 14.72 o 3 1 0 1269.50 1343.32 8.50 o 4 1 0 372.44 384.07 4.90 o 5 1 0 229.74 227.14 7.58 o 6 1 0 78.03 78.81 3.01 o 7 1 0 2.73 5.19 2.65 o 8 1 0 0.50 2.76 2.91 o 9 1 0 6.30 7.25 3.13 o 0 2 0 17.09 29.61 4.54 o 1 2 0 15716.79 12592.67 232.14 o 2 2 0 4208.76 3963.69 188.69 o 3 2 0 9767.53 8893.82 285.76 o 4 2 0 144.39 149.10 4.42 o 5 2 0 4488.82 4297.53 90.41 o 6 2 0 22.43 25.88 2.87 o 7 2 0 114.24 120.74 3.31 o 8 2 0 525.25 486.12 10.50 o 9 2 0 938.13 929.44 16.86 o 1 3 0 3235.74 3302.70 43.68 o 2 3 0 1.19 7.55 2.30 o 3 3 0 425.83 439.01 5.02 o 4 3 0 94.60 95.06 3.25 o 5 3 0 217.60 237.36 5.17 o 6 3 0 37.88 35.70 2.79 o 7 3 0 524.14 517.63 9.21 o 8 3 0 219.39 221.09 6.67 o 9 3 0 11.00 8.98 3.43 o 0 4 0 2641.52 2493.05 28.46 o 1 4 0 105.47 100.65 2.93 o 2 4 0 4828.30 4560.21 91.16 o 3 4 0 97.66 90.86 3.36 o 4 4 0 3469.71 3428.96 69.13 o 5 4 0 182.21 179.53 6.33 o 6 4 0 624.99 693.90 9.73 o 7 4 0 44.81 49.03 3.56 o 8 4 0 490.75 501.89 9.61 o 9 4 0 7.26 5.54 3.69 o 1 5 0 4020.53 4120.26 55.73 o 2 5 0 173.10 196.09 6.02 o 3 5 0 54.19 51.94 2.63 o 4 5 0 0.14 4.11 3.03 o 5 5 0 263.89 270.82 3.77 o 6 5 0 103.02 108.54 3.68 o 7 5 0 10.29 9.04 3.15 o 8 5 0 2.31 0.15 3.80 o 0 6 0 6.22 7.03 4.01 o 1 6 0 2853.93 2781.02 50.54 o 2 6 0 5.46 9.73 2.79 o 3 6 0 2442.74 2414.52 50.17 o 4 6 0 84.59 87.39 3.10 o 5 6 0 1146.13 1209.85 8.53 o 6 6 0 44.09 49.09 3.21 o 7 6 0 839.53 911.59 18.90 o 8 6 0 4.70 4.03 3.71 o 1 7 0 45.84 41.20 2.47 o 2 7 0 28.17 26.89 2.50 o 3 7 0 1.53 8.17 2.31 o 4 7 0 23.17 21.19 2.85 o 5 7 0 108.60 107.04 3.47 o 6 7 0 11.83 13.23 3.30 o 7 7 0 57.54 59.97 4.52 o 0 8 0 743.87 765.59 15.67 o 1 8 0 155.01 156.92 3.32 o 2 8 0 2113.77 2096.93 78.21 o 3 8 0 81.60 77.60 2.58 o 4 8 0 825.48 825.39 28.01 o 5 8 0 149.87 152.09 5.15 o 6 8 0 674.24 698.05 16.65 o 1 9 0 1.29 2.06 2.33 o 2 9 0 1.09 2.99 2.49 o 3 9 0 21.20 22.88 2.70 o 4 9 0 5.22 10.97 3.37 o 5 9 0 1.83 2.30 3.66 o 0 10 0 255.44 260.32 7.17 o 1 10 0 336.57 357.71 5.27 o 2 10 0 184.48 167.73 8.58 o 3 10 0 326.69 321.47 12.64 o 4 10 0 130.69 113.20 6.13 o 1 0 1 22882.58 16388.67 444.64 o 2 0 1 788.22 895.92 7.93 o 3 0 1 7664.24 7158.92 76.64 o 4 0 1 1.52 10.00 6.43 o 5 0 1 9070.72 8712.40 50.97 o 6 0 1 19.54 34.61 5.88 o 7 0 1 312.67 331.48 11.18 o 8 0 1 170.90 176.74 3.65 o 9 0 1 1136.21 1133.47 27.30 o -9 1 1 80.46 71.45 3.23 o -8 1 1 117.24 115.27 3.57 o -7 1 1 184.72 181.02 3.48 o -6 1 1 302.90 300.83 3.64 o -5 1 1 859.19 846.59 18.90 o -4 1 1 92.65 91.58 3.07 o -3 1 1 20.73 27.22 2.82 o -2 1 1 2532.54 2724.11 22.58 o -1 1 1 871.81 873.61 29.44 o 0 1 1 466.40 538.43 17.18 o 1 1 1 888.40 957.16 15.06 o 2 1 1 2591.36 2739.38 62.94 o 3 1 1 15.86 16.95 3.19 o 4 1 1 101.58 102.37 4.90 o 5 1 1 839.30 846.90 34.86 o 6 1 1 257.02 241.72 9.46 o 7 1 1 216.50 216.33 8.95 o 8 1 1 123.98 128.16 3.54 o 9 1 1 101.71 101.44 3.87 o -9 2 1 27.55 25.34 3.25 o -8 2 1 990.62 973.91 27.19 o -7 2 1 95.75 100.67 5.42 o -6 2 1 1317.25 1349.66 42.42 o -5 2 1 131.05 122.55 4.19 o -4 2 1 6449.26 5868.81 243.20 o -3 2 1 1146.55 1222.62 40.52 o -2 2 1 9873.00 8770.77 409.36 o -1 2 1 2695.67 2716.67 59.91 o 0 2 1 25452.54 17571.48 254.16 o 1 2 1 2783.19 2740.40 79.53 o 2 2 1 8835.62 8022.18 171.11 o 3 2 1 1109.69 1160.01 33.33 o 4 2 1 6502.48 5938.30 107.38 o 5 2 1 142.77 136.35 2.97 o 6 2 1 1434.38 1490.71 24.26 o 7 2 1 98.54 101.92 3.13 o 8 2 1 999.01 1010.13 20.95 o 9 2 1 26.95 31.00 3.24 o -9 3 1 74.39 66.52 3.28 o -8 3 1 33.93 35.05 3.29 o -7 3 1 132.95 128.91 5.30 o -6 3 1 364.84 349.51 9.77 o -5 3 1 74.19 72.11 2.99 o -4 3 1 92.66 97.87 3.04 o -3 3 1 513.58 495.74 19.79 o -2 3 1 1735.36 1783.60 45.16 o -1 3 1 3626.46 3821.37 39.60 o 0 3 1 3698.23 3913.83 55.83 o 1 3 1 3658.10 3804.37 68.45 o 2 3 1 1746.50 1782.22 46.50 o 3 3 1 506.93 540.10 10.78 o 4 3 1 90.84 99.92 3.00 o 5 3 1 52.93 52.98 3.01 o 6 3 1 353.68 344.51 5.39 o 7 3 1 160.02 153.76 5.80 o 8 3 1 42.64 42.34 3.72 o 9 3 1 68.03 68.01 4.53 o -9 4 1 253.44 259.98 5.58 o -8 4 1 24.70 28.19 3.87 o -7 4 1 684.18 698.26 5.06 o -6 4 1 465.41 465.98 11.67 o -5 4 1 2201.39 2206.88 35.20 o -4 4 1 40.81 46.48 3.01 o -3 4 1 3748.65 3461.63 120.86 o -2 4 1 47.13 43.11 2.41 o -1 4 1 4498.62 4140.81 80.73 o 0 4 1 1667.32 1682.23 17.90 o 1 4 1 4858.17 4559.17 116.42 o 2 4 1 31.35 30.99 2.19 o 3 4 1 3524.54 3404.36 57.39 o 4 4 1 25.52 31.21 2.74 o 5 4 1 1984.29 2003.67 43.44 o 6 4 1 498.92 507.11 8.60 o 7 4 1 742.26 762.47 11.47 o 8 4 1 26.65 29.02 3.68 o 9 4 1 273.15 272.19 7.10 o -8 5 1 327.18 319.72 5.95 o -7 5 1 5.36 6.71 3.33 o -6 5 1 11.74 11.69 3.44 o -5 5 1 213.22 211.23 4.12 o -4 5 1 238.51 224.26 5.44 o -3 5 1 43.78 48.75 2.75 o -2 5 1 68.65 66.47 2.25 o -1 5 1 311.23 327.15 3.14 o 0 5 1 5.58 31.14 8.79 o 1 5 1 308.29 326.01 6.35 o 2 5 1 79.77 90.31 5.90 o 3 5 1 41.61 43.85 2.59 o 4 5 1 234.47 240.28 3.68 o 5 5 1 208.05 205.99 4.58 o 6 5 1 6.75 4.06 2.94 o 7 5 1 7.14 8.21 3.90 o 8 5 1 314.28 312.46 7.13 o -8 6 1 439.72 443.46 11.81 o -7 6 1 16.19 21.52 4.53 o -6 6 1 1370.72 1405.00 22.33 o -5 6 1 42.11 46.85 3.21 o -4 6 1 1221.87 1182.10 41.02 o -3 6 1 219.63 205.85 6.44 o -2 6 1 3129.58 3101.04 46.90 o -1 6 1 123.10 125.89 2.47 o 0 6 1 2652.78 2483.48 65.07 o 1 6 1 81.26 81.40 2.45 o 2 6 1 3081.89 3030.77 68.51 o 3 6 1 238.12 232.79 6.18 o 4 6 1 1100.33 1133.02 19.59 o 5 6 1 56.75 58.77 3.50 o 6 6 1 1320.54 1400.69 31.57 o 7 6 1 10.84 10.03 3.69 o 8 6 1 408.95 412.50 12.47 o -7 7 1 152.11 151.20 4.44 o -6 7 1 14.19 16.08 3.39 o -5 7 1 48.83 48.86 3.48 o -4 7 1 38.41 41.47 2.89 o -3 7 1 0.85 4.17 2.23 o -2 7 1 31.07 33.34 2.36 o -1 7 1 82.37 81.23 2.31 o 0 7 1 33.75 38.75 2.21 o 1 7 1 76.66 80.54 2.45 o 2 7 1 30.60 33.93 2.66 o 3 7 1 0.35 4.72 2.29 o 4 7 1 37.94 40.27 2.68 o 5 7 1 35.43 39.68 3.91 o 6 7 1 14.62 16.81 3.16 o 7 7 1 147.61 150.59 7.04 o -6 8 1 106.57 112.73 6.13 o -5 8 1 478.68 530.08 16.53 o -4 8 1 140.71 135.74 5.44 o -3 8 1 1901.82 1875.58 59.36 o -2 8 1 88.31 84.69 2.66 o -1 8 1 1080.18 1067.62 35.67 o 0 8 1 167.45 174.58 5.56 o 1 8 1 988.86 1010.19 17.19 o 2 8 1 91.55 85.07 3.41 o 3 8 1 1858.88 1834.70 51.56 o 4 8 1 150.49 150.00 3.57 o 5 8 1 475.51 508.86 4.54 o 6 8 1 100.20 99.64 3.74 o -5 9 1 9.76 13.23 3.70 o -4 9 1 5.86 8.83 3.11 o -3 9 1 43.67 45.37 3.04 o -2 9 1 23.03 25.24 2.77 o -1 9 1 8.27 9.93 2.49 o 0 9 1 2.13 3.96 2.38 o 1 9 1 7.84 10.65 2.35 o 2 9 1 18.63 20.54 2.76 o 3 9 1 42.16 38.19 2.70 o 4 9 1 2.82 3.95 3.44 o 5 9 1 10.08 15.14 3.65 o -4 10 1 194.87 184.42 10.40 o -3 10 1 175.49 171.92 6.47 o -2 10 1 330.75 344.46 15.40 o -1 10 1 133.83 125.99 3.79 o 0 10 1 525.83 536.63 14.87 o 1 10 1 135.68 134.63 3.39 o 2 10 1 345.46 343.04 8.47 o 3 10 1 187.30 190.26 7.43 o 4 10 1 184.50 176.50 11.08 o 0 0 2 8885.21 6404.52 526.27 o 1 0 2 1854.74 1857.99 95.40 o 2 0 2 3480.96 3217.27 150.87 o 3 0 2 3152.38 3334.42 38.58 o 4 0 2 6439.90 6228.13 73.69 o 5 0 2 191.98 196.21 3.64 o 6 0 2 3843.10 3869.85 44.78 o 7 0 2 109.41 110.59 3.38 o 8 0 2 728.25 708.84 16.37 o 9 0 2 17.89 18.68 3.85 o -9 1 2 52.87 47.12 4.05 o -8 1 2 210.23 218.18 4.40 o -7 1 2 383.25 377.51 4.18 o -6 1 2 199.69 208.47 3.76 o -5 1 2 857.47 939.37 5.77 o -4 1 2 172.92 188.58 3.82 o -3 1 2 350.47 383.16 5.94 o -2 1 2 3308.21 3504.07 68.17 o -1 1 2 1350.53 1390.62 41.16 o 0 1 2 178.85 176.11 7.44 o 1 1 2 1344.12 1417.11 19.60 o 2 1 2 3322.14 3486.29 75.25 o 3 1 2 381.75 399.44 7.83 o 4 1 2 192.54 218.41 7.04 o 5 1 2 827.57 884.40 13.41 o 6 1 2 218.03 223.09 3.68 o 7 1 2 383.90 378.00 5.37 o 8 1 2 226.33 231.13 3.90 o 9 1 2 38.47 35.83 3.56 o -9 2 2 597.88 600.99 14.16 o -8 2 2 55.36 55.50 2.97 o -7 2 2 1353.48 1379.09 7.89 o -6 2 2 66.77 71.71 3.16 o -5 2 2 3764.80 3715.58 23.82 o -4 2 2 1532.10 1645.09 43.34 o -3 2 2 5844.53 5491.77 138.04 o -2 2 2 357.01 389.36 11.98 o -1 2 2 5487.01 5028.41 149.56 o 0 2 2 884.96 907.32 22.74 o 1 2 2 5381.82 5063.42 89.63 o 2 2 2 390.56 451.50 5.15 o 3 2 2 5594.84 5345.95 139.96 o 4 2 2 1493.74 1634.79 40.00 o 5 2 2 3746.97 3685.57 69.47 o 6 2 2 76.95 75.31 3.12 o 7 2 2 1390.36 1371.92 25.39 o 8 2 2 49.23 50.51 3.34 o 9 2 2 624.85 623.68 11.89 o -9 3 2 10.30 13.34 3.39 o -8 3 2 194.48 185.43 3.96 o -7 3 2 100.60 95.82 4.37 o -6 3 2 18.10 23.16 2.62 o -5 3 2 184.57 183.45 4.04 o -4 3 2 958.44 968.07 30.69 o -3 3 2 138.14 135.43 4.60 o -2 3 2 1417.99 1506.45 33.88 o -1 3 2 1384.11 1400.52 43.51 o 0 3 2 998.00 1081.72 24.64 o 1 3 2 1370.97 1406.64 40.92 o 2 3 2 1468.68 1612.61 18.99 o 3 3 2 144.61 149.63 3.05 o 4 3 2 962.80 1026.08 24.95 o 5 3 2 167.24 175.71 5.19 o 6 3 2 32.63 34.00 3.20 o 7 3 2 114.77 104.94 3.79 o 8 3 2 192.62 191.89 4.21 o 9 3 2 6.74 10.27 3.68 o -9 4 2 60.21 63.17 4.31 o -8 4 2 886.62 871.24 17.28 o -7 4 2 27.18 34.10 3.56 o -6 4 2 1971.27 1931.42 64.38 o -5 4 2 104.85 104.03 3.54 o -4 4 2 1853.35 1768.94 77.93 o -3 4 2 153.91 156.40 3.40 o -2 4 2 5200.63 4878.71 54.42 o -1 4 2 64.93 62.81 2.27 o 0 4 2 8481.24 7719.42 116.14 o 1 4 2 58.18 58.88 2.28 o 2 4 2 5047.17 4368.36 254.02 o 3 4 2 145.58 151.64 5.56 o 4 4 2 1580.16 1597.42 27.82 o 5 4 2 120.83 117.55 3.56 o 6 4 2 2022.65 2016.96 57.72 o 7 4 2 25.64 30.96 3.53 o 8 4 2 901.70 910.50 9.55 o 9 4 2 67.51 68.90 4.51 o -8 5 2 25.14 23.85 3.94 o -7 5 2 13.63 14.11 3.43 o -6 5 2 2.88 4.16 3.42 o -5 5 2 458.41 449.67 29.84 o -4 5 2 514.21 487.68 21.63 o -3 5 2 294.28 304.06 8.22 o -2 5 2 118.36 118.96 2.74 o -1 5 2 47.18 52.45 2.45 o 0 5 2 432.13 453.07 10.21 o 1 5 2 50.04 54.25 2.29 o 2 5 2 121.97 120.78 5.17 o 3 5 2 314.01 315.95 4.04 o 4 5 2 499.35 523.97 5.44 o 5 5 2 427.97 446.76 4.10 o 6 5 2 3.00 5.59 3.08 o 7 5 2 15.42 18.50 4.00 o 8 5 2 22.80 26.16 3.96 o -8 6 2 98.37 98.77 4.02 o -7 6 2 615.43 599.60 32.63 o -6 6 2 32.25 37.44 3.71 o -5 6 2 584.72 609.13 7.25 o -4 6 2 102.09 110.24 3.05 o -3 6 2 4436.59 4427.06 68.71 o -2 6 2 311.46 313.35 4.65 o -1 6 2 1598.59 1607.55 23.18 o 0 6 2 266.34 274.86 4.81 o 1 6 2 1429.94 1429.09 29.89 o 2 6 2 279.31 274.75 9.18 o 3 6 2 4323.28 4340.58 80.57 o 4 6 2 121.48 121.97 3.01 o 5 6 2 540.15 583.90 18.48 o 6 6 2 31.78 39.20 3.68 o 7 6 2 554.83 533.43 6.39 o 8 6 2 107.44 107.25 4.61 o -7 7 2 0.11 2.69 3.38 o -6 7 2 184.23 184.56 4.17 o -5 7 2 22.33 20.02 3.49 o -4 7 2 86.87 90.89 6.74 o -3 7 2 141.34 142.60 3.86 o -2 7 2 292.40 300.92 3.46 o -1 7 2 33.91 36.22 2.40 o 0 7 2 65.80 65.58 2.33 o 1 7 2 34.59 38.52 2.21 o 2 7 2 291.39 287.84 10.08 o 3 7 2 142.80 129.50 5.25 o 4 7 2 69.37 71.92 2.91 o 5 7 2 21.60 21.40 3.64 o 6 7 2 180.09 181.11 5.64 o 7 7 2 0.21 -0.45 3.96 o -6 8 2 426.30 422.05 5.53 o -5 8 2 177.86 162.28 6.97 o -4 8 2 463.85 469.59 7.02 o -3 8 2 32.05 39.68 2.71 o -2 8 2 1512.91 1517.09 47.91 o -1 8 2 203.29 210.13 3.15 o 0 8 2 693.00 684.03 24.36 o 1 8 2 199.24 198.97 6.03 o 2 8 2 1533.63 1544.08 43.14 o 3 8 2 49.87 57.69 3.02 o 4 8 2 410.52 443.04 7.22 o 5 8 2 168.82 168.38 4.96 o 6 8 2 380.66 406.66 8.66 o -5 9 2 136.71 137.39 9.29 o -4 9 2 13.35 14.36 3.35 o -3 9 2 12.23 15.79 2.85 o -2 9 2 39.39 39.20 2.51 o -1 9 2 70.35 71.36 4.00 o 0 9 2 89.10 90.13 3.18 o 1 9 2 70.34 66.18 2.67 o 2 9 2 38.72 39.57 2.59 o 3 9 2 8.31 9.26 2.67 o 4 9 2 13.64 19.42 3.18 o 5 9 2 148.22 166.48 4.45 o -3 10 2 167.30 158.27 7.59 o -2 10 2 66.20 63.83 2.70 o -1 10 2 534.64 514.15 23.90 o 0 10 2 156.78 157.37 4.68 o 1 10 2 547.13 556.60 14.65 o 2 10 2 71.69 66.94 2.78 o 3 10 2 163.84 161.66 3.57 o 1 0 3 951.65 744.06 89.91 o 2 0 3 307.20 312.69 14.46 o 3 0 3 4478.65 4246.93 124.50 o 4 0 3 1739.64 1853.54 43.71 o 5 0 3 3613.49 3524.93 75.07 o 6 0 3 238.71 239.83 5.78 o 7 0 3 1610.40 1664.31 27.73 o 8 0 3 84.83 81.51 3.94 o 9 0 3 417.69 418.30 9.86 o -9 1 3 41.33 42.17 4.30 o -8 1 3 298.68 301.85 4.87 o -7 1 3 9.15 13.23 3.21 o -6 1 3 182.97 199.57 4.23 o -5 1 3 493.57 516.59 6.70 o -4 1 3 70.73 75.52 3.21 o -3 1 3 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