#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016328.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_2016328_Fobs loop_ _publ_author_name 'Liu, Chun-Sen' 'Chang, Ze' 'Wang, Jun-Jie' _publ_section_title ; catena-Poly[[aquacopper(II)]-\m-hydroxido-\m-naphthalene-1-carboxylato-\k^2^O:O']: effect of a bulky aromatic skeleton in self-assembly ; _journal_coeditor_code GD3161 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m589 _journal_page_last m591 _journal_volume 63 _journal_year 2007 _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 101.383 _cell_angle_gamma 90.000 _cell_length_a 15.9395 _cell_length_b 6.2397 _cell_length_c 10.6094 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file gd3161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.27 _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 7090.82 6854.03 117.68 o 3 0 0 27685.48 26154.01 417.21 o 4 0 0 5230.39 5091.43 100.68 o 5 0 0 11850.20 11270.74 399.97 o 6 0 0 2048.46 1688.58 79.32 o 7 0 0 15742.25 15665.82 181.52 o 8 0 0 18995.02 20035.25 199.80 o 9 0 0 3919.42 3461.73 63.43 o 10 0 0 3584.81 3587.78 61.59 o 11 0 0 1605.71 1637.41 41.77 o 12 0 0 970.62 1012.17 43.69 o 13 0 0 979.10 932.10 45.78 o 14 0 0 1320.77 1318.99 51.51 o 15 0 0 753.49 930.88 80.96 o 16 0 0 1223.30 1453.08 58.44 o 17 0 0 2064.88 2061.30 72.74 o 18 0 0 926.43 1026.75 78.51 o 19 0 0 775.97 901.60 79.64 o 20 0 0 402.00 513.17 64.21 o 1 1 0 548.69 564.64 11.78 o 2 1 0 450.87 449.75 10.68 o 3 1 0 791.21 802.72 22.12 o 4 1 0 201.59 215.87 8.60 o 5 1 0 327.35 338.87 11.68 o 6 1 0 1509.92 1639.54 27.15 o 7 1 0 20.27 30.46 5.29 o 8 1 0 764.28 789.96 14.76 o 9 1 0 12.79 12.20 6.21 o 10 1 0 387.12 386.34 14.14 o 11 1 0 327.89 358.38 16.81 o 12 1 0 20.04 26.45 7.34 o 13 1 0 131.65 137.69 13.31 o 14 1 0 325.24 303.32 17.49 o 15 1 0 20.99 45.82 15.88 o 16 1 0 38.86 68.70 30.66 o 17 1 0 368.17 384.40 41.25 o 18 1 0 28.04 34.36 13.02 o 19 1 0 44.16 63.14 19.29 o 20 1 0 23.05 44.25 14.58 o 0 2 0 70.63 77.91 6.74 o 1 2 0 2932.29 2830.45 30.34 o 2 2 0 2465.59 2361.87 27.37 o 3 2 0 1672.19 1560.55 19.89 o 4 2 0 770.55 617.28 10.95 o 5 2 0 573.46 481.12 10.75 o 6 2 0 3318.27 3200.91 34.61 o 7 2 0 3211.19 3095.77 35.09 o 8 2 0 4407.73 4183.59 50.30 o 9 2 0 4186.40 4039.88 61.67 o 10 2 0 4489.48 4323.59 46.70 o 11 2 0 3781.31 3566.86 61.31 o 12 2 0 496.87 506.38 20.90 o 13 2 0 875.16 845.36 29.96 o 14 2 0 1439.57 1446.12 43.62 o 15 2 0 1097.53 1129.73 36.39 o 16 2 0 1116.18 1161.29 38.56 o 17 2 0 760.90 798.05 39.94 o 18 2 0 833.65 886.72 42.62 o 19 2 0 334.78 344.00 39.12 o 20 2 0 37.22 60.61 17.19 o 1 3 0 341.58 353.39 9.58 o 2 3 0 128.05 142.49 6.97 o 3 3 0 275.54 293.64 9.81 o 4 3 0 745.40 814.35 17.34 o 5 3 0 43.20 41.50 4.66 o 6 3 0 89.50 104.64 7.06 o 7 3 0 28.61 15.46 5.61 o 8 3 0 0.32 1.22 4.82 o 9 3 0 176.06 178.00 14.75 o 10 3 0 13.18 14.67 6.40 o 11 3 0 326.41 331.92 18.03 o 12 3 0 278.41 280.04 16.09 o 13 3 0 47.43 35.51 7.79 o 14 3 0 13.22 8.80 6.87 o 15 3 0 18.35 37.65 11.66 o 16 3 0 2.45 15.07 8.69 o 17 3 0 34.61 56.35 27.23 o 18 3 0 41.16 43.65 22.75 o 19 3 0 117.26 137.46 35.79 o 0 4 0 535.66 525.06 17.39 o 1 4 0 1035.67 1051.66 16.30 o 2 4 0 660.73 652.69 13.02 o 3 4 0 1040.04 1058.77 15.99 o 4 4 0 551.03 550.84 12.33 o 5 4 0 135.45 140.70 9.43 o 6 4 0 568.26 558.74 15.73 o 7 4 0 166.00 161.61 11.63 o 8 4 0 247.92 219.38 14.58 o 9 4 0 20.40 14.13 6.77 o 10 4 0 1.90 1.26 5.87 o 11 4 0 600.27 636.23 28.58 o 12 4 0 12.98 17.48 10.54 o 13 4 0 5.68 12.66 8.51 o 14 4 0 115.86 151.19 18.96 o 15 4 0 10.01 25.87 13.51 o 16 4 0 10.45 4.95 12.29 o 17 4 0 0.91 11.35 20.41 o 18 4 0 24.94 38.36 19.07 o 1 5 0 3.85 5.77 3.87 o 2 5 0 22.53 26.09 5.16 o 3 5 0 7.58 6.90 3.84 o 4 5 0 8.61 2.88 4.10 o 5 5 0 90.72 91.51 7.97 o 6 5 0 166.95 149.31 11.79 o 7 5 0 31.40 30.98 7.73 o 8 5 0 22.04 23.04 8.16 o 9 5 0 129.27 114.64 14.83 o 10 5 0 99.49 112.24 18.47 o 11 5 0 80.44 85.38 19.71 o 12 5 0 122.17 107.54 16.89 o 13 5 0 85.33 90.69 16.37 o 14 5 0 38.58 34.46 11.01 o 15 5 0 152.11 159.73 27.48 o 16 5 0 58.94 32.73 17.43 o 0 6 0 152.10 181.71 18.10 o 1 6 0 591.53 626.60 18.23 o 2 6 0 886.96 911.31 21.89 o 3 6 0 197.41 214.05 12.65 o 4 6 0 431.53 449.51 17.26 o 5 6 0 333.90 317.72 16.64 o 6 6 0 654.10 617.97 20.54 o 7 6 0 120.53 119.75 11.26 o 8 6 0 64.39 95.00 14.89 o 9 6 0 330.42 344.21 25.59 o 10 6 0 142.25 191.89 25.25 o 11 6 0 209.72 228.31 23.43 o 12 6 0 174.59 171.58 19.05 o 13 6 0 80.66 101.45 17.41 o 14 6 0 96.51 107.63 23.70 o 1 7 0 67.19 52.77 36.96 o 2 7 0 21.23 28.25 14.10 o 3 7 0 0.02 -2.06 7.61 o 4 7 0 7.08 12.53 7.66 o 5 7 0 0.05 -0.04 6.20 o 6 7 0 5.70 17.51 7.98 o 7 7 0 11.35 -4.35 7.54 o 8 7 0 44.31 48.41 16.16 o 9 7 0 0.47 12.14 11.58 o 10 7 0 0.15 7.05 14.63 o 11 7 0 8.87 7.81 14.99 o 3 8 0 572.68 629.64 72.44 o 4 8 0 732.86 728.12 79.32 o 5 8 0 650.62 650.05 78.29 o -20 1 1 6.09 43.24 17.48 o -19 1 1 128.71 172.44 33.85 o -18 1 1 120.02 154.27 29.03 o -17 1 1 208.28 176.09 25.66 o -16 1 1 24.01 26.05 10.45 o -15 1 1 30.10 35.48 10.19 o -14 1 1 325.48 367.61 22.32 o -13 1 1 10.65 5.40 8.40 o -12 1 1 21.28 30.65 6.95 o -11 1 1 417.48 440.98 17.64 o -10 1 1 6.29 4.17 4.18 o -9 1 1 1.31 1.58 3.76 o -8 1 1 1090.72 1187.79 21.40 o -7 1 1 175.56 163.85 8.57 o -6 1 1 38.90 27.28 4.85 o -5 1 1 741.12 704.70 17.51 o -4 1 1 85.57 64.18 6.48 o -3 1 1 263.66 278.87 16.91 o -2 1 1 1851.01 1909.65 24.63 o -1 1 1 0.71 8.56 12.31 o 0 1 1 2519.44 2652.74 23.60 o 1 1 1 319.44 324.72 7.37 o 2 1 1 32.17 28.42 8.72 o 3 1 1 432.59 417.43 20.47 o 4 1 1 8.13 7.36 4.70 o 5 1 1 113.17 143.59 6.32 o 6 1 1 1147.14 1224.97 28.12 o 7 1 1 215.47 227.23 9.41 o 8 1 1 151.26 128.87 8.22 o 9 1 1 54.16 76.26 10.89 o 10 1 1 237.58 217.69 12.04 o 11 1 1 179.63 210.44 12.43 o 12 1 1 13.62 6.70 6.23 o 13 1 1 116.33 140.91 13.89 o 14 1 1 25.51 49.69 13.95 o 15 1 1 266.55 301.96 20.83 o 16 1 1 135.48 112.70 18.05 o 17 1 1 31.51 48.83 15.37 o 18 1 1 74.03 96.31 17.95 o 19 1 1 6.68 34.29 12.69 o 20 1 1 106.19 165.25 24.23 o -20 2 1 22.40 72.53 17.63 o -19 2 1 283.25 287.28 29.35 o -18 2 1 560.60 728.29 40.81 o -17 2 1 186.70 218.52 26.19 o -16 2 1 788.24 758.52 32.47 o -15 2 1 318.22 347.48 36.85 o -14 2 1 1189.05 1131.33 45.25 o -13 2 1 381.39 375.20 19.31 o -12 2 1 122.90 135.38 12.71 o -11 2 1 4762.93 4574.02 73.68 o -10 2 1 2880.19 2793.49 43.54 o -9 2 1 2081.90 2088.85 32.41 o -8 2 1 3162.01 3001.57 34.52 o -7 2 1 2584.60 2497.11 29.72 o -6 2 1 4449.79 4332.44 43.49 o -5 2 1 651.19 503.28 11.47 o -4 2 1 2400.21 2231.47 24.52 o -3 2 1 6733.36 6524.16 52.67 o -2 2 1 1692.31 1629.44 24.80 o -1 2 1 3369.74 3344.98 37.18 o 0 2 1 3950.46 4006.48 39.06 o 1 2 1 799.96 798.59 16.25 o 2 2 1 949.66 881.06 17.20 o 3 2 1 1998.94 1939.08 33.71 o 4 2 1 739.04 633.72 13.47 o 5 2 1 825.01 763.29 15.76 o 6 2 1 1817.90 1756.65 41.01 o 7 2 1 2651.44 2601.32 33.15 o 8 2 1 2455.13 2325.25 32.48 o 9 2 1 2798.08 2618.91 45.13 o 10 2 1 1238.39 1250.71 39.65 o 11 2 1 404.71 408.77 17.85 o 12 2 1 1116.41 1119.12 26.29 o 13 2 1 575.51 632.62 29.14 o 14 2 1 653.81 705.87 29.08 o 15 2 1 885.46 913.35 36.41 o 16 2 1 752.97 795.22 38.92 o 17 2 1 677.92 766.04 39.52 o 18 2 1 62.87 32.73 19.74 o 19 2 1 91.16 47.57 33.82 o -19 3 1 2.36 23.05 27.70 o -18 3 1 25.95 42.11 13.67 o -17 3 1 51.18 34.25 21.06 o -16 3 1 355.05 362.23 22.82 o -15 3 1 496.74 455.12 23.96 o -14 3 1 289.10 278.92 18.66 o -13 3 1 14.79 18.31 7.96 o -12 3 1 140.44 142.86 13.61 o -11 3 1 22.87 30.22 8.05 o -10 3 1 13.57 14.79 5.94 o -9 3 1 78.19 93.54 9.75 o -8 3 1 327.50 335.56 15.61 o -7 3 1 455.61 464.64 14.32 o -6 3 1 704.84 755.83 16.96 o -5 3 1 866.64 961.36 16.43 o -4 3 1 504.76 598.48 12.58 o -3 3 1 7.55 3.76 2.85 o -2 3 1 646.27 721.55 12.76 o -1 3 1 51.83 70.36 5.26 o 0 3 1 317.90 341.50 9.45 o 1 3 1 73.91 67.68 4.51 o 2 3 1 196.44 224.73 7.55 o 3 3 1 3919.12 4476.05 39.25 o 4 3 1 262.83 276.97 9.36 o 5 3 1 511.31 555.39 13.73 o 6 3 1 6.55 6.55 4.01 o 7 3 1 37.95 51.39 6.04 o 8 3 1 175.82 156.99 10.12 o 9 3 1 530.66 535.19 19.49 o 10 3 1 931.63 907.16 25.89 o 11 3 1 1372.36 1313.28 32.01 o 12 3 1 1248.83 1147.99 34.61 o 13 3 1 146.57 167.90 17.53 o 14 3 1 202.80 216.18 20.59 o 15 3 1 181.93 163.16 21.67 o 16 3 1 89.81 79.60 16.41 o 17 3 1 133.46 135.87 47.33 o 18 3 1 50.52 44.86 21.54 o 19 3 1 17.62 38.40 24.53 o -18 4 1 305.80 275.94 32.73 o -17 4 1 693.87 700.74 37.93 o -16 4 1 493.17 473.12 31.02 o -15 4 1 823.74 862.53 32.17 o -14 4 1 481.10 539.84 37.07 o -13 4 1 1967.59 1911.00 43.74 o -12 4 1 1623.90 1561.02 37.88 o -11 4 1 77.13 99.38 10.68 o -10 4 1 1166.80 1128.66 30.46 o -9 4 1 1535.82 1457.90 33.56 o -8 4 1 1852.18 1791.57 36.06 o -7 4 1 2055.36 2065.60 43.60 o -6 4 1 1894.03 1851.72 28.78 o -5 4 1 5017.12 5007.61 46.77 o -4 4 1 2886.08 2815.13 32.32 o -3 4 1 2711.34 2651.43 28.49 o -2 4 1 5915.72 5741.79 41.82 o -1 4 1 6524.16 6597.83 48.85 o 0 4 1 5559.53 5485.73 43.22 o 1 4 1 7053.59 7053.12 51.67 o 2 4 1 5687.87 5565.84 44.35 o 3 4 1 4850.01 4876.66 43.45 o 4 4 1 6987.95 7199.98 57.77 o 5 4 1 4938.79 4983.45 46.87 o 6 4 1 4477.44 4378.82 51.73 o 7 4 1 3069.09 2975.71 47.95 o 8 4 1 2322.79 2220.37 42.19 o 9 4 1 1210.44 1126.32 34.53 o 10 4 1 1018.01 1018.55 42.79 o 11 4 1 2571.26 2540.13 55.94 o 12 4 1 1040.47 986.33 45.38 o 13 4 1 1050.76 1112.86 39.65 o 14 4 1 960.68 937.07 48.15 o 15 4 1 419.72 444.51 41.71 o 16 4 1 509.80 472.62 56.23 o 17 4 1 184.31 211.05 31.88 o -16 5 1 0.09 18.36 13.60 o -15 5 1 39.72 59.50 19.25 o -14 5 1 6.39 21.14 11.97 o -13 5 1 84.17 68.19 14.78 o -12 5 1 95.18 106.66 14.47 o -11 5 1 10.11 14.56 7.84 o -10 5 1 165.57 152.97 15.12 o -9 5 1 105.16 104.88 13.55 o -8 5 1 83.99 55.50 10.19 o -7 5 1 274.34 250.53 14.53 o -6 5 1 82.16 77.59 8.33 o -5 5 1 48.12 45.00 6.38 o -4 5 1 11.06 8.10 3.91 o -3 5 1 75.31 73.66 7.13 o -2 5 1 260.31 272.75 10.59 o -1 5 1 125.76 138.33 8.57 o 0 5 1 373.20 386.63 11.74 o 1 5 1 295.76 335.83 11.25 o 2 5 1 22.32 18.01 4.40 o 3 5 1 64.53 83.42 7.50 o 4 5 1 155.69 174.57 11.03 o 5 5 1 344.95 361.32 16.45 o 6 5 1 543.91 521.26 21.76 o 7 5 1 81.63 95.00 11.36 o 8 5 1 1.76 -3.15 4.95 o 9 5 1 52.22 60.26 22.81 o 10 5 1 0.35 14.44 9.77 o 11 5 1 7.72 22.26 10.62 o 12 5 1 7.23 -2.51 12.88 o 13 5 1 1.19 1.90 11.15 o 14 5 1 0.16 23.75 10.80 o 15 5 1 6.79 -4.43 12.39 o 16 5 1 18.04 12.76 17.91 o -14 6 1 672.87 617.72 61.18 o -13 6 1 780.10 820.03 60.21 o -12 6 1 1017.46 945.73 35.65 o -11 6 1 1156.76 1176.04 38.46 o -10 6 1 953.13 999.03 34.54 o -9 6 1 573.30 648.80 32.35 o -8 6 1 816.34 847.05 44.31 o -7 6 1 1586.48 1609.93 56.55 o -6 6 1 1641.16 1664.35 34.93 o -5 6 1 2200.19 2190.02 36.54 o -4 6 1 1970.36 1978.29 33.99 o -3 6 1 2003.57 2073.15 33.76 o -2 6 1 1008.78 1039.36 23.39 o -1 6 1 12.66 4.01 4.87 o 0 6 1 644.47 659.01 20.47 o 1 6 1 1216.76 1276.11 45.47 o 2 6 1 824.07 895.99 26.45 o 3 6 1 1670.21 1655.63 30.60 o 4 6 1 1293.89 1276.75 27.26 o 5 6 1 1310.04 1331.76 28.49 o 6 6 1 520.48 505.79 21.14 o 7 6 1 187.52 222.34 15.92 o 8 6 1 740.57 758.40 29.26 o 9 6 1 814.96 905.17 42.10 o 10 6 1 790.81 858.10 37.45 o 11 6 1 1066.36 1026.06 41.29 o 12 6 1 929.79 959.89 42.20 o 13 6 1 527.18 488.01 33.87 o 14 6 1 644.22 645.37 55.79 o -11 7 1 0.17 8.47 15.34 o -10 7 1 22.29 37.15 11.96 o -9 7 1 0.32 14.89 10.94 o -8 7 1 4.38 20.69 11.93 o -7 7 1 55.22 60.93 18.02 o -6 7 1 43.12 20.21 11.09 o -5 7 1 22.33 14.71 9.63 o -4 7 1 1.46 5.92 9.48 o -3 7 1 4.36 -0.16 8.45 o -2 7 1 72.31 73.16 14.87 o -1 7 1 25.54 26.17 21.36 o 0 7 1 6.56 -0.29 11.12 o 1 7 1 60.15 39.60 12.25 o 2 7 1 14.69 12.86 7.99 o 3 7 1 31.70 36.88 10.33 o 4 7 1 63.02 51.55 11.70 o 5 7 1 62.08 64.11 11.93 o 6 7 1 2.45 1.64 6.86 o 7 7 1 25.31 22.25 9.68 o 8 7 1 26.72 22.45 10.48 o 9 7 1 12.70 5.87 13.88 o 10 7 1 26.60 36.77 18.44 o -5 8 1 120.86 85.89 34.49 o 2 8 1 248.17 268.77 51.44 o 3 8 1 328.62 272.23 53.20 o 4 8 1 296.30 348.32 61.65 o 5 8 1 179.93 261.40 46.90 o -21 0 2 666.38 487.77 66.60 o -20 0 2 987.32 973.42 85.62 o -19 0 2 1010.15 1105.40 83.33 o -18 0 2 1461.71 1441.26 91.33 o -17 0 2 1592.57 1624.82 94.30 o -16 0 2 1258.34 1460.78 86.70 o -15 0 2 1012.72 1014.22 45.55 o -14 0 2 1439.38 1616.71 108.52 o -13 0 2 858.81 852.50 33.96 o -12 0 2 1011.84 1046.85 35.23 o -11 0 2 3897.14 3809.18 56.07 o -10 0 2 4052.20 3972.43 54.99 o -9 0 2 5027.77 4850.01 59.94 o -8 0 2 3501.54 3278.79 69.75 o -7 0 2 1329.21 1121.48 36.62 o -6 0 2 274.35 164.72 15.61 o -5 0 2 309.72 400.29 20.40 o -4 0 2 944.21 844.65 26.47 o -3 0 2 4488.81 4554.42 102.12 o -2 0 2 42960.23 43275.65 1866.21 o -1 0 2 24220.30 25843.27 277.95 o 0 0 2 4172.35 4603.44 91.28 o 1 0 2 18710.63 19642.86 319.63 o 2 0 2 3587.07 3689.60 75.28 o 3 0 2 6735.87 6740.85 124.38 o 4 0 2 3607.18 3600.99 55.63 o 5 0 2 12858.73 13307.54 133.70 o 6 0 2 32518.22 34498.95 314.51 o 7 0 2 8874.25 8856.25 139.83 o 8 0 2 6964.35 6795.35 86.78 o 9 0 2 6995.68 7678.31 98.05 o 10 0 2 1866.66 1840.49 37.35 o 11 0 2 1489.78 1614.33 53.87 o 12 0 2 2529.30 2389.15 68.82 o 13 0 2 1141.42 1335.11 52.77 o 14 0 2 869.36 994.96 46.51 o 15 0 2 3691.40 3472.96 151.11 o 16 0 2 1257.13 1257.13 56.75 o 17 0 2 851.55 948.05 52.44 o 18 0 2 574.17 498.32 61.94 o 19 0 2 495.95 578.60 47.52 o -21 1 2 2.18 38.60 16.39 o -20 1 2 27.18 43.56 38.25 o -19 1 2 77.84 95.23 21.99 o -18 1 2 5.85 29.54 13.02 o -17 1 2 20.56 28.70 11.04 o -16 1 2 35.16 27.38 9.87 o -15 1 2 20.82 35.54 10.87 o -14 1 2 259.44 296.56 17.76 o -13 1 2 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