#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212604.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_2212604_Fobs loop_ _publ_author_name 'Ja\catena-Poly[[bis(3-pyridylmethanol-\kN)copper(II)]-\m-oxalato-1\k^2^O^1^,O^2^:2\k^2^O^1'^,O^2'^] ; _journal_coeditor_code HK2205 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m910 _journal_page_last m912 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.643 _cell_angle_beta 95.348 _cell_angle_gamma 94.581 _cell_length_a 8.6551 _cell_length_b 9.0505 _cell_length_c 9.9267 _exptl_crystal_F_000 378.00 _reflns_d_resolution_high 0.8334 _cod_data_source_file hk2205Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' J-38 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.23 _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 2 0 0 18.28 22.97 2.27 o 3 0 0 786.81 738.47 34.79 o 4 0 0 1157.10 1088.51 34.86 o 5 0 0 1279.76 1257.82 75.07 o 6 0 0 2.83 13.15 4.08 o 7 0 0 183.56 186.34 10.33 o 8 0 0 49.62 50.11 11.10 o 9 0 0 574.91 608.76 33.30 o 10 0 0 43.32 60.50 15.72 o -10 1 0 202.99 181.56 25.90 o -9 1 0 414.60 419.41 31.50 o -8 1 0 639.64 658.20 24.43 o -7 1 0 200.67 239.08 12.62 o -6 1 0 3.95 9.69 3.77 o -5 1 0 223.46 237.12 9.92 o -4 1 0 1386.74 1273.12 43.36 o -3 1 0 46.41 27.03 3.12 o -2 1 0 539.04 593.39 19.56 o -1 1 0 1630.94 1484.95 110.04 o 2 1 0 147.44 148.64 10.09 o 3 1 0 4084.07 3982.68 156.22 o 4 1 0 1133.17 1178.78 39.53 o 5 1 0 492.93 415.80 25.25 o 6 1 0 853.10 865.77 39.45 o 7 1 0 608.00 655.75 22.73 o 8 1 0 427.34 417.46 18.80 o 9 1 0 129.54 103.60 9.33 o -10 2 0 565.96 587.04 48.37 o -9 2 0 6.96 5.62 7.44 o -8 2 0 570.40 594.00 22.16 o -7 2 0 24.73 16.30 5.84 o -6 2 0 892.09 927.81 30.18 o -5 2 0 173.13 147.19 11.27 o -4 2 0 69.90 75.31 4.62 o -3 2 0 282.06 189.32 10.28 o -2 2 0 1017.32 1034.49 38.13 o 0 2 0 35.51 45.85 2.45 o 1 2 0 310.94 267.60 5.83 o 2 2 0 66.41 58.31 3.37 o 3 2 0 1234.97 1229.10 33.08 o 4 2 0 2255.61 2184.19 61.27 o 5 2 0 0.37 9.87 3.41 o 6 2 0 521.07 539.69 27.37 o 7 2 0 4.54 7.90 5.69 o 8 2 0 1363.17 1485.48 89.21 o 9 2 0 84.11 85.50 12.02 o -9 3 0 429.16 432.91 41.43 o -8 3 0 114.19 145.81 11.74 o -7 3 0 379.94 406.47 22.05 o -6 3 0 120.24 113.79 22.10 o -5 3 0 1791.15 1673.61 51.17 o -4 3 0 22.17 16.89 4.44 o -3 3 0 667.18 669.11 35.48 o -2 3 0 5628.81 5681.37 124.26 o -1 3 0 9586.24 9213.95 182.64 o 0 3 0 357.80 332.34 8.98 o 1 3 0 19.44 26.04 1.80 o 2 3 0 799.96 789.27 16.89 o 3 3 0 211.11 218.43 7.26 o 4 3 0 1210.72 1185.02 30.69 o 5 3 0 661.14 649.59 26.38 o 6 3 0 556.83 572.27 33.12 o 7 3 0 388.88 379.54 28.36 o 8 3 0 288.40 293.26 20.46 o 9 3 0 578.03 564.33 32.61 o -9 4 0 52.11 48.66 15.41 o -8 4 0 23.31 11.98 7.41 o -7 4 0 7.44 7.96 6.51 o -6 4 0 792.91 772.86 27.39 o -5 4 0 288.68 289.68 24.93 o -4 4 0 252.02 170.95 7.84 o -3 4 0 1.62 6.28 2.29 o -2 4 0 13282.83 13509.15 300.07 o -1 4 0 704.06 697.03 19.41 o 0 4 0 1902.48 1804.42 86.35 o 1 4 0 822.62 820.75 20.84 o 2 4 0 189.29 207.26 5.46 o 3 4 0 150.46 138.12 5.14 o 4 4 0 80.77 89.76 5.89 o 5 4 0 638.65 726.10 21.64 o 6 4 0 40.88 50.29 4.13 o 7 4 0 864.89 846.41 23.36 o 8 4 0 43.02 49.21 6.21 o -9 5 0 0.32 18.41 14.95 o -8 5 0 28.69 41.97 10.23 o -7 5 0 277.11 267.81 24.42 o -6 5 0 26.86 22.88 7.39 o -5 5 0 178.60 166.76 6.24 o -4 5 0 220.05 212.97 7.37 o -3 5 0 544.83 534.64 12.99 o -2 5 0 2261.89 2340.71 66.40 o -1 5 0 1598.03 1582.24 47.02 o 0 5 0 42.63 49.66 2.48 o 1 5 0 1694.70 1687.92 31.63 o 2 5 0 958.36 963.13 26.15 o 3 5 0 795.92 754.19 20.98 o 4 5 0 146.47 136.49 5.02 o 5 5 0 39.79 47.21 3.99 o 6 5 0 319.82 349.20 29.29 o 7 5 0 106.03 119.45 9.21 o 8 5 0 117.49 116.21 9.30 o -8 6 0 0.91 -2.69 7.89 o -7 6 0 300.94 322.76 17.14 o -6 6 0 187.39 203.80 10.00 o -5 6 0 37.68 47.04 4.39 o -4 6 0 53.06 65.78 5.22 o -3 6 0 2514.63 2476.61 76.29 o -2 6 0 7.62 10.53 3.72 o -1 6 0 735.37 699.44 28.90 o 0 6 0 273.80 258.69 11.50 o 1 6 0 228.02 239.86 10.19 o 2 6 0 1310.55 1259.79 51.76 o 3 6 0 0.44 1.57 2.64 o 4 6 0 699.29 670.30 25.37 o 5 6 0 89.78 85.45 4.65 o 6 6 0 623.41 628.03 33.12 o 7 6 0 56.85 63.47 8.98 o -8 7 0 25.73 21.13 6.12 o -7 7 0 248.84 261.20 12.21 o -6 7 0 103.91 128.58 6.43 o -5 7 0 7.89 6.33 3.57 o -4 7 0 539.26 593.65 34.34 o -3 7 0 459.73 472.98 17.45 o -2 7 0 548.95 544.51 20.29 o -1 7 0 136.18 131.54 4.99 o 0 7 0 367.44 392.95 12.08 o 1 7 0 34.73 30.30 4.45 o 2 7 0 278.70 280.17 7.14 o 3 7 0 974.04 1002.39 32.25 o 4 7 0 226.58 237.93 11.91 o 5 7 0 576.91 529.46 25.16 o 6 7 0 61.99 56.91 4.72 o -7 8 0 14.24 15.97 9.39 o -6 8 0 333.82 364.23 16.25 o -5 8 0 109.05 131.83 8.00 o -4 8 0 822.83 759.45 37.91 o -3 8 0 1.43 10.84 4.87 o -2 8 0 281.44 276.56 17.53 o -1 8 0 496.53 498.92 17.05 o 0 8 0 26.83 19.67 3.59 o 1 8 0 141.81 130.26 6.23 o 2 8 0 94.89 100.34 4.53 o 3 8 0 17.49 21.49 4.89 o 4 8 0 412.40 388.48 22.92 o 5 8 0 349.15 303.40 15.62 o -6 9 0 21.53 22.90 12.08 o -5 9 0 356.95 364.27 22.58 o -4 9 0 26.53 35.30 8.76 o -3 9 0 660.97 612.05 21.21 o -2 9 0 2.74 4.48 5.85 o -1 9 0 430.01 429.27 24.04 o 0 9 0 268.38 237.95 11.89 o 1 9 0 125.89 124.30 6.98 o 2 9 0 218.15 214.71 9.19 o 3 9 0 153.72 128.07 9.13 o 4 9 0 50.13 49.78 33.92 o -3 10 0 29.44 37.98 19.63 o -2 10 0 455.88 402.63 18.75 o -1 10 0 18.46 18.64 5.87 o 0 10 0 274.98 226.33 10.08 o 1 10 0 2.53 3.22 5.77 o -3 -10 1 29.04 3.60 9.05 o -2 -10 1 205.01 239.90 25.76 o -1 -10 1 98.92 101.58 8.00 o 0 -10 1 105.73 105.42 13.55 o 1 -10 1 294.83 308.87 14.98 o 2 -10 1 56.76 41.05 7.67 o 3 -10 1 298.14 263.74 15.42 o 4 -10 1 12.37 9.74 9.86 o -4 -9 1 6.13 32.88 8.97 o -3 -9 1 104.38 114.43 7.09 o -2 -9 1 5.32 1.50 2.74 o -1 -9 1 236.20 239.40 9.70 o 0 -9 1 46.87 47.56 3.89 o 1 -9 1 725.71 711.23 20.90 o 2 -9 1 240.21 251.74 13.60 o 3 -9 1 160.03 163.81 15.34 o 4 -9 1 514.45 520.01 31.84 o 5 -9 1 229.83 211.15 11.07 o 6 -9 1 55.62 77.69 9.46 o -6 -8 1 42.89 71.87 17.21 o -5 -8 1 464.61 466.42 42.42 o -4 -8 1 12.34 12.31 8.14 o -3 -8 1 132.28 132.22 10.29 o -2 -8 1 2.61 0.52 2.75 o -1 -8 1 198.50 192.61 6.18 o 0 -8 1 442.62 479.74 15.12 o 1 -8 1 221.89 205.51 12.12 o 2 -8 1 644.98 656.49 27.20 o 3 -8 1 173.70 160.80 14.70 o 4 -8 1 444.88 453.86 16.50 o 5 -8 1 12.84 12.11 6.54 o 6 -8 1 113.31 102.92 7.54 o 7 -8 1 483.30 514.19 28.47 o -7 -7 1 159.62 167.24 15.83 o -6 -7 1 675.45 602.31 28.80 o -5 -7 1 231.16 240.39 22.18 o -4 -7 1 425.31 444.58 14.76 o -3 -7 1 6.97 4.32 3.28 o -2 -7 1 1044.42 1065.18 29.11 o -1 -7 1 161.11 158.21 7.98 o 0 -7 1 123.80 122.41 7.99 o 1 -7 1 134.64 122.86 5.91 o 2 -7 1 601.97 567.90 18.63 o 3 -7 1 618.73 647.14 16.67 o 4 -7 1 166.80 161.87 6.87 o 5 -7 1 44.41 54.03 5.56 o 6 -7 1 19.70 17.31 5.87 o 7 -7 1 401.83 476.41 20.64 o 8 -7 1 159.56 176.75 12.58 o -8 -6 1 177.70 1.48 13.64 o -7 -6 1 130.47 105.50 6.57 o -6 -6 1 612.15 618.12 36.15 o -5 -6 1 40.84 39.14 3.70 o -4 -6 1 515.55 505.35 16.03 o -3 -6 1 194.25 184.99 5.96 o -2 -6 1 2.92 1.85 1.44 o -1 -6 1 3072.37 3231.35 75.98 o 0 -6 1 1.64 0.44 2.75 o 1 -6 1 1068.87 1001.91 23.14 o 2 -6 1 427.25 475.60 12.68 o 3 -6 1 728.26 727.49 25.46 o 4 -6 1 2.27 3.22 3.71 o 5 -6 1 82.17 91.24 5.25 o 6 -6 1 421.95 476.27 13.83 o 7 -6 1 28.42 24.52 6.86 o 8 -6 1 361.21 414.10 36.34 o -8 -5 1 42.35 58.19 9.49 o -7 -5 1 414.52 437.16 14.95 o -6 -5 1 86.37 96.45 4.81 o -5 -5 1 152.76 165.61 10.83 o -4 -5 1 23.47 21.62 5.66 o -3 -5 1 457.12 432.26 27.01 o -2 -5 1 1261.79 1306.45 43.58 o -1 -5 1 1875.47 1943.85 39.58 o 0 -5 1 609.60 566.95 19.99 o 1 -5 1 738.71 723.23 13.73 o 2 -5 1 2196.90 2225.22 61.41 o 3 -5 1 78.01 64.83 3.31 o 4 -5 1 5.91 8.72 2.55 o 5 -5 1 177.04 165.54 8.83 o 6 -5 1 724.04 762.83 53.32 o 7 -5 1 69.54 78.97 7.16 o 8 -5 1 1.07 7.09 11.50 o 9 -5 1 221.24 221.53 16.21 o -9 -4 1 391.56 384.23 20.67 o -8 -4 1 124.56 138.80 7.22 o -7 -4 1 516.71 508.74 16.23 o -6 -4 1 11.45 21.08 6.59 o -5 -4 1 456.91 487.36 20.55 o -4 -4 1 8.82 9.41 2.64 o -3 -4 1 97.15 113.82 4.17 o -2 -4 1 1416.43 1346.27 48.96 o -1 -4 1 9.14 9.84 1.73 o 0 -4 1 3564.36 3387.39 101.20 o 1 -4 1 1023.63 1105.99 22.29 o 2 -4 1 3914.18 4092.97 92.14 o 3 -4 1 6.88 5.27 3.34 o 4 -4 1 113.95 98.70 8.11 o 5 -4 1 736.54 767.76 21.52 o 6 -4 1 70.03 87.55 6.18 o 7 -4 1 1022.63 1056.35 41.22 o 8 -4 1 51.63 63.52 8.28 o 9 -4 1 4.86 19.99 9.21 o -9 -3 1 152.25 167.00 21.79 o -8 -3 1 1409.70 1397.91 78.57 o -7 -3 1 77.88 92.81 6.24 o -6 -3 1 323.95 368.50 23.24 o -5 -3 1 21.96 19.56 2.84 o -4 -3 1 1367.98 1406.33 60.40 o -3 -3 1 2798.75 2913.28 77.66 o -2 -3 1 244.47 241.12 12.85 o -1 -3 1 161.52 141.06 4.72 o 0 -3 1 1304.80 1238.36 34.15 o 1 -3 1 1203.55 1140.67 20.45 o 2 -3 1 21.91 30.53 2.39 o 3 -3 1 1090.54 1014.70 29.91 o 4 -3 1 152.31 132.54 15.48 o 5 -3 1 1196.84 1222.67 76.45 o 6 -3 1 585.06 509.74 64.84 o 7 -3 1 354.25 363.11 17.60 o 8 -3 1 814.53 899.82 48.82 o 9 -3 1 103.67 81.46 12.45 o -10 -2 1 67.93 4.35 8.66 o -9 -2 1 25.32 30.32 10.78 o -8 -2 1 554.29 595.52 52.93 o -7 -2 1 224.82 237.13 21.34 o -6 -2 1 408.77 395.99 17.08 o -5 -2 1 41.91 44.34 5.65 o -4 -2 1 136.38 158.33 11.75 o -3 -2 1 6392.21 6467.90 209.66 o -2 -2 1 217.33 238.06 9.31 o -1 -2 1 725.70 701.98 31.77 o 0 -2 1 5493.64 5460.20 106.37 o 1 -2 1 772.42 815.21 20.30 o 2 -2 1 2217.36 2319.77 57.62 o 3 -2 1 229.21 219.40 8.97 o 4 -2 1 1570.32 1477.94 102.63 o 5 -2 1 217.11 208.44 20.85 o 6 -2 1 1071.47 1079.11 31.98 o 7 -2 1 21.23 24.49 6.98 o 8 -2 1 369.20 398.45 28.83 o 9 -2 1 393.23 404.36 26.90 o 10 -2 1 158.93 8.59 50.28 o -10 -1 1 1.17 -1.55 7.69 o -9 -1 1 374.70 410.67 62.70 o -8 -1 1 40.86 48.48 6.70 o -7 -1 1 360.19 398.76 22.35 o -6 -1 1 155.50 151.24 7.55 o -5 -1 1 760.12 785.61 25.36 o -4 -1 1 2752.54 2858.42 87.57 o -3 -1 1 1531.15 1463.27 50.64 o -2 -1 1 1147.48 1176.20 37.83 o -1 -1 1 2016.21 2016.94 101.41 o 0 -1 1 3719.34 3888.13 94.02 o 1 -1 1 2.48 4.97 1.11 o 2 -1 1 1096.63 1256.94 64.52 o 3 -1 1 109.17 95.73 11.43 o 4 -1 1 382.90 337.27 32.79 o 5 -1 1 179.16 127.54 6.92 o 6 -1 1 277.38 265.09 13.60 o 7 -1 1 297.20 274.63 12.77 o 8 -1 1 9.31 1.49 7.31 o 9 -1 1 462.48 445.09 23.35 o 10 -1 1 13.78 7.99 8.36 o -10 0 1 123.03 130.13 12.46 o -9 0 1 219.08 229.79 14.13 o -8 0 1 76.01 88.91 8.77 o -7 0 1 3.57 12.04 5.27 o -6 0 1 57.90 45.26 6.03 o -5 0 1 45.71 61.16 7.86 o -4 0 1 4127.31 4144.28 123.63 o -3 0 1 899.92 762.77 50.28 o -2 0 1 4183.77 4125.12 148.51 o -1 0 1 5293.20 4851.51 163.13 o 1 0 1 4057.67 3845.44 155.62 o 2 0 1 1138.63 1049.75 35.12 o 3 0 1 43.19 28.65 3.73 o 4 0 1 22.30 21.76 3.93 o 5 0 1 1762.25 1583.44 105.88 o 6 0 1 2.54 6.59 4.45 o 7 0 1 137.59 165.54 9.81 o 8 0 1 136.45 129.97 9.78 o 9 0 1 92.44 87.06 13.94 o 10 0 1 37.59 35.44 8.34 o -10 1 1 653.11 632.12 51.27 o -9 1 1 2.33 4.71 6.64 o -8 1 1 338.12 363.52 15.96 o -7 1 1 1.04 1.95 8.53 o -6 1 1 83.25 84.86 9.42 o -5 1 1 1165.97 1100.02 33.43 o -4 1 1 109.57 94.64 9.96 o -3 1 1 1374.98 1260.94 93.64 o -2 1 1 571.58 655.62 21.54 o -1 1 1 1312.93 1147.65 82.07 o 0 1 1 5.27 10.02 1.25 o 1 1 1 86.26 95.49 2.88 o 2 1 1 9652.17 8961.60 325.26 o 3 1 1 1069.97 972.04 25.46 o 4 1 1 503.17 393.50 29.45 o 5 1 1 287.53 305.82 11.00 o 6 1 1 1122.52 1082.70 36.72 o 7 1 1 46.41 37.72 6.38 o 8 1 1 615.29 675.57 34.45 o 9 1 1 6.37 5.45 3.89 o -10 2 1 153.40 170.18 23.00 o -9 2 1 289.56 311.52 20.11 o -8 2 1 277.69 343.07 18.04 o -7 2 1 168.17 181.49 10.32 o -6 2 1 265.33 282.81 11.76 o -5 2 1 3830.95 3785.12 180.27 o -4 2 1 47.76 44.45 4.23 o -3 2 1 843.40 799.65 25.41 o -2 2 1 5687.47 5094.42 213.61 o -1 2 1 232.31 217.36 6.14 o 0 2 1 141.92 166.89 25.06 o 1 2 1 11.99 18.09 2.32 o 2 2 1 68.65 41.38 2.20 o 3 2 1 2.42 2.32 1.77 o 4 2 1 1305.68 1221.77 76.18 o 5 2 1 357.50 332.65 14.96 o 6 2 1 209.65 221.55 7.73 o 7 2 1 589.00 564.64 22.54 o 8 2 1 37.60 53.54 4.94 o 9 2 1 219.05 218.20 11.67 o -9 3 1 107.19 145.35 13.66 o -8 3 1 78.48 92.34 8.95 o -7 3 1 812.26 888.60 35.72 o -6 3 1 951.64 1068.12 33.61 o -5 3 1 369.76 385.79 15.01 o -4 3 1 3696.11 3914.82 133.41 o -3 3 1 4.05 12.32 3.56 o -2 3 1 3074.79 3034.70 76.60 o -1 3 1 585.22 516.59 14.19 o 0 3 1 195.14 161.05 5.29 o 1 3 1 1418.94 1388.83 28.98 o 2 3 1 147.97 188.82 5.91 o 3 3 1 62.08 39.74 2.78 o 4 3 1 811.85 825.82 24.54 o 5 3 1 1285.98 1374.19 39.03 o 6 3 1 121.99 107.22 5.63 o 7 3 1 642.30 672.16 19.72 o 8 3 1 6.86 1.17 3.88 o 9 3 1 153.72 147.56 9.36 o -9 4 1 2.95 8.94 11.94 o -8 4 1 2.78 -8.41 8.41 o -7 4 1 128.89 136.53 20.80 o -6 4 1 1831.27 1925.10 131.59 o -5 4 1 435.68 431.56 16.50 o -4 4 1 1741.37 1698.59 48.81 o -3 4 1 3613.95 3515.74 145.32 o -2 4 1 31.63 45.42 4.22 o -1 4 1 3614.41 3695.60 79.88 o 0 4 1 0.18 -1.76 2.25 o 1 4 1 1175.72 1084.95 25.14 o 2 4 1 275.62 303.05 7.97 o 3 4 1 220.38 189.54 5.80 o 4 4 1 44.50 40.31 3.17 o 5 4 1 52.50 55.84 4.73 o 6 4 1 1216.00 1164.06 44.90 o 7 4 1 19.92 36.19 5.02 o 8 4 1 136.86 145.36 8.43 o -9 5 1 43.92 36.22 14.88 o -8 5 1 38.58 32.67 7.90 o -7 5 1 79.46 106.56 12.10 o -6 5 1 311.52 335.04 10.77 o -5 5 1 641.75 698.52 22.62 o -4 5 1 398.85 394.22 14.82 o -3 5 1 1610.77 1632.52 53.01 o -2 5 1 88.36 80.17 3.80 o -1 5 1 369.78 329.45 8.88 o 0 5 1 3052.50 3152.49 74.83 o 1 5 1 35.96 25.60 3.04 o 2 5 1 625.06 619.59 17.82 o 3 5 1 9.24 10.50 3.04 o 4 5 1 1136.88 1167.41 30.58 o 5 5 1 51.17 47.61 4.75 o 6 5 1 158.87 162.51 8.06 o 7 5 1 81.43 81.87 7.58 o 8 5 1 46.21 57.79 7.08 o -8 6 1 53.54 35.52 7.86 o -7 6 1 620.78 630.57 26.52 o -6 6 1 86.19 82.60 5.20 o -5 6 1 778.34 794.81 29.87 o -4 6 1 995.76 977.86 24.77 o -3 6 1 1.70 1.02 9.33 o -2 6 1 745.46 763.48 33.19 o -1 6 1 40.23 41.53 3.21 o 0 6 1 450.83 464.31 22.41 o 1 6 1 117.27 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