#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/61/2206108.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_2206108_Fobs loop_ _publ_author_name 'Wang, Xin-Long' 'Qin, Chao' 'Wang, En-Bo' _publ_section_title ; Poly[[(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m~3~-pyridine-3,4-dicarboxylato-\k^5^N:O,O':O'',O'''] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1234 _journal_page_last m1236 _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 99.174 _cell_angle_gamma 90.000 _cell_length_a 7.5743 _cell_length_b 9.4265 _cell_length_c 23.0699 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file xu6011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EEE in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.28 _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 3172.34 3429.77 59.56 o 3 0 0 5684.10 5.28 8.53 o 4 0 0 29474.55 30220.76 499.46 o 5 0 0 4558.69 4378.65 73.66 o 6 0 0 321.49 312.44 14.39 o 7 0 0 3876.25 3764.21 97.47 o 8 0 0 4812.70 4774.23 78.70 o 1 1 0 25206.36 23495.63 250.79 o 2 1 0 2745.14 2492.14 33.89 o 3 1 0 5158.08 4725.08 51.63 o 4 1 0 245.57 241.04 14.19 o 5 1 0 5358.59 5130.18 56.56 o 6 1 0 5539.75 5357.11 57.34 o 7 1 0 1462.96 1405.72 62.99 o 8 1 0 137.56 184.89 21.18 o 9 1 0 1330.33 1467.57 294.65 o 0 2 0 11831.92 11168.75 163.83 o 1 2 0 25732.47 25129.28 298.98 o 2 2 0 34.78 29.50 17.44 o 3 2 0 14415.11 15160.93 197.34 o 4 2 0 8438.78 8155.92 112.70 o 5 2 0 1628.60 1526.55 41.65 o 6 2 0 3.75 17.79 10.91 o 7 2 0 2827.38 2713.81 60.23 o 8 2 0 4173.77 4099.86 62.17 o 9 2 0 1064.79 1125.44 110.93 o 1 3 0 11625.84 11801.19 138.14 o 2 3 0 27587.13 27169.90 318.98 o 3 3 0 6941.55 6485.23 323.45 o 4 3 0 593.48 723.04 29.69 o 5 3 0 5941.06 5804.10 96.50 o 6 3 0 5485.88 5576.83 81.93 o 7 3 0 3372.68 3170.62 48.62 o 8 3 0 223.08 281.79 22.33 o 9 3 0 1990.77 1947.52 144.52 o 0 4 0 6619.19 6641.33 134.30 o 1 4 0 13433.90 14000.86 173.80 o 2 4 0 161.52 189.86 24.61 o 3 4 0 4120.05 4153.97 58.03 o 4 4 0 5435.93 5670.51 111.31 o 5 4 0 2935.90 2873.60 68.59 o 6 4 0 242.55 329.12 40.53 o 7 4 0 2344.71 2399.02 57.51 o 8 4 0 2197.98 2081.85 89.83 o 9 4 0 522.46 538.76 48.42 o 1 5 0 5873.03 6127.31 91.73 o 2 5 0 13612.25 14088.97 171.31 o 3 5 0 2970.80 2962.91 64.62 o 4 5 0 60.87 81.46 19.43 o 5 5 0 2162.06 2222.82 73.05 o 6 5 0 5972.43 5808.87 98.15 o 7 5 0 860.01 833.39 64.13 o 8 5 0 10.14 105.80 50.26 o 0 6 0 14971.55 15726.09 296.47 o 1 6 0 2390.43 2288.59 54.27 o 2 6 0 1.48 3.93 17.87 o 3 6 0 730.40 695.05 49.26 o 4 6 0 3179.46 3124.54 81.33 o 5 6 0 1399.07 1414.97 55.66 o 6 6 0 375.78 367.15 38.31 o 7 6 0 804.45 841.18 54.49 o 8 6 0 1708.61 1670.64 42.91 o 1 7 0 5027.19 5162.19 82.67 o 2 7 0 5729.55 5853.30 96.17 o 3 7 0 776.90 808.11 37.04 o 4 7 0 17.66 34.91 20.54 o 5 7 0 2528.73 2266.33 119.00 o 6 7 0 2662.21 2600.00 72.25 o 7 7 0 1384.72 1375.23 53.62 o 0 8 0 3212.07 3269.67 154.79 o 1 8 0 4890.11 4863.10 92.08 o 2 8 0 46.11 24.38 21.23 o 3 8 0 3544.74 3508.67 67.78 o 4 8 0 1395.33 1421.60 57.06 o 5 8 0 762.59 697.06 42.33 o 6 8 0 20.49 8.28 23.59 o 7 8 0 986.08 990.19 50.40 o 1 9 0 791.04 745.06 53.33 o 2 9 0 3232.89 3150.56 72.66 o 3 9 0 1006.23 1056.28 42.03 o 4 9 0 271.56 240.38 32.16 o 5 9 0 674.17 735.63 45.43 o 6 9 0 1036.06 1091.83 62.74 o 0 10 0 1275.13 1156.25 115.40 o 1 10 0 784.98 813.50 40.62 o 2 10 0 1.49 19.55 22.31 o 3 10 0 548.72 539.25 38.95 o 4 10 0 1751.37 1834.63 67.24 o 5 10 0 363.29 428.05 39.93 o 1 11 0 598.51 655.88 49.41 o 2 11 0 845.88 960.61 79.53 o 3 11 0 44.54 25.15 26.54 o 4 11 0 15.07 31.05 33.84 o 0 12 0 1385.77 1670.56 107.66 o 1 12 0 523.94 532.67 51.76 o -9 1 1 9.35 19.17 28.24 o -8 1 1 10.12 7.40 6.77 o -7 1 1 164.46 159.23 13.20 o -6 1 1 2.83 12.15 8.86 o -5 1 1 457.28 433.53 23.98 o -4 1 1 1074.49 1206.08 36.07 o -3 1 1 3549.78 3867.84 46.00 o -2 1 1 7650.17 7917.88 70.87 o -1 1 1 337.07 403.29 15.28 o 1 1 1 8687.59 8776.58 92.52 o 2 1 1 1149.42 1305.39 19.18 o 3 1 1 4889.63 5233.31 52.06 o 4 1 1 723.69 825.34 16.11 o 5 1 1 52.94 82.59 9.59 o 6 1 1 27.18 104.04 36.54 o 7 1 1 18.17 3.55 7.01 o 8 1 1 8.11 -0.80 7.74 o 9 1 1 2.11 -13.19 27.75 o -9 2 1 2.96 3.89 20.89 o -8 2 1 34.49 214.26 95.91 o -7 2 1 60.94 167.03 54.25 o -6 2 1 95.97 66.79 19.36 o -5 2 1 441.43 490.82 29.05 o -4 2 1 758.58 775.38 46.54 o -3 2 1 1042.70 1119.31 27.38 o -2 2 1 41.41 43.36 19.12 o -1 2 1 393.38 482.80 26.99 o 0 2 1 112.86 115.08 15.75 o 1 2 1 2894.17 3149.31 47.63 o 2 2 1 3671.37 3595.29 53.47 o 3 2 1 356.67 374.85 25.59 o 4 2 1 192.03 205.71 22.65 o 5 2 1 93.67 107.74 23.37 o 6 2 1 179.79 209.01 30.05 o 7 2 1 654.58 627.96 31.05 o 8 2 1 5.71 0.67 14.66 o 9 2 1 43.54 403.75 166.56 o -9 3 1 1.07 102.41 38.42 o -8 3 1 160.70 158.60 25.51 o -7 3 1 251.92 264.78 51.11 o -6 3 1 275.84 313.64 62.41 o -5 3 1 1649.20 1822.67 81.57 o -4 3 1 56.99 79.73 5.76 o -3 3 1 254.97 222.29 23.11 o -2 3 1 5112.72 5358.29 72.75 o -1 3 1 3587.89 4009.43 74.53 o 0 3 1 116.05 100.45 20.16 o 1 3 1 3909.50 4109.66 87.11 o 2 3 1 1074.36 1125.44 36.40 o 3 3 1 350.88 359.34 33.80 o 4 3 1 6.86 18.18 22.11 o 5 3 1 204.12 233.30 24.88 o 6 3 1 988.96 1072.17 37.22 o 7 3 1 6.60 -9.02 15.29 o 8 3 1 453.61 471.97 28.15 o 9 3 1 188.08 220.88 44.15 o -9 4 1 162.25 153.53 39.54 o -8 4 1 190.95 447.84 101.94 o -7 4 1 27.90 155.86 61.05 o -6 4 1 1.53 8.83 18.60 o -5 4 1 365.09 412.09 35.00 o -4 4 1 106.00 81.60 9.68 o -3 4 1 78.52 70.57 16.99 o -2 4 1 112.73 110.36 17.28 o -1 4 1 719.25 657.40 26.89 o 0 4 1 595.45 510.82 28.11 o 1 4 1 2538.34 2689.07 50.03 o 2 4 1 517.40 582.57 42.45 o 3 4 1 1215.92 1217.84 35.96 o 4 4 1 153.58 147.55 31.65 o 5 4 1 31.19 21.79 20.33 o 6 4 1 1056.25 956.64 43.82 o 7 4 1 0.75 12.85 22.98 o 8 4 1 50.01 44.76 22.84 o 9 4 1 0.34 209.38 96.67 o -8 5 1 219.79 196.33 30.49 o -7 5 1 261.89 272.45 30.68 o -6 5 1 535.58 610.08 35.72 o -5 5 1 1.28 11.46 31.83 o -4 5 1 645.45 644.68 32.33 o -3 5 1 5400.44 5588.01 85.67 o -2 5 1 763.81 738.34 52.75 o -1 5 1 496.61 523.16 27.76 o 0 5 1 1259.14 1151.54 40.78 o 1 5 1 1980.37 2089.92 46.95 o 2 5 1 1397.85 1405.20 36.87 o 3 5 1 193.93 277.04 30.18 o 4 5 1 276.45 328.54 18.76 o 5 5 1 781.71 834.80 44.21 o 6 5 1 349.25 319.50 36.31 o 7 5 1 144.32 127.63 30.17 o 8 5 1 60.64 46.98 16.53 o -8 6 1 160.16 271.79 72.11 o -7 6 1 14.03 6.85 20.44 o -6 6 1 520.16 462.88 37.44 o -5 6 1 764.17 591.64 63.04 o -4 6 1 2.69 -2.02 17.43 o -3 6 1 328.46 404.75 32.21 o -2 6 1 1155.26 1145.66 42.09 o -1 6 1 1787.46 1718.40 52.52 o 0 6 1 1206.17 1155.86 42.63 o 1 6 1 75.92 56.40 21.75 o 2 6 1 291.06 314.26 34.76 o 3 6 1 2261.70 2262.77 61.02 o 4 6 1 295.43 276.58 38.72 o 5 6 1 217.57 235.89 34.93 o 6 6 1 7.73 38.48 25.64 o 7 6 1 677.66 698.61 53.43 o 8 6 1 100.57 101.76 33.82 o -8 7 1 174.50 183.65 37.57 o -7 7 1 899.95 965.63 46.75 o -6 7 1 454.06 445.38 39.67 o -5 7 1 0.21 -0.72 6.18 o -4 7 1 5.24 23.90 20.02 o -3 7 1 114.28 93.60 23.43 o -2 7 1 1309.29 1335.14 52.47 o -1 7 1 30.54 49.01 22.83 o 0 7 1 464.48 428.32 35.42 o 1 7 1 442.22 503.53 37.21 o 2 7 1 111.70 120.41 27.44 o 3 7 1 98.71 98.29 29.44 o 4 7 1 28.93 12.92 18.20 o 5 7 1 345.84 374.59 73.55 o 6 7 1 513.42 535.35 38.04 o 7 7 1 75.07 84.13 31.75 o -7 8 1 0.25 -27.12 27.12 o -6 8 1 349.42 406.60 48.23 o -5 8 1 958.66 973.94 39.39 o -4 8 1 2523.66 2546.20 63.23 o -3 8 1 4.70 2.81 16.36 o -2 8 1 627.75 626.10 43.23 o -1 8 1 2876.37 2829.99 75.74 o 0 8 1 647.21 638.03 45.69 o 1 8 1 505.94 446.18 48.68 o 2 8 1 1492.61 1505.95 53.72 o 3 8 1 347.42 384.58 41.55 o 4 8 1 1524.96 1508.67 56.81 o 5 8 1 31.83 20.50 3.72 o 6 8 1 61.46 63.85 35.96 o 7 8 1 374.63 432.42 41.62 o -6 9 1 278.07 241.66 47.33 o -5 9 1 130.46 122.70 27.37 o -4 9 1 395.00 389.91 35.60 o -3 9 1 318.49 338.15 33.59 o -2 9 1 854.03 800.09 39.57 o -1 9 1 141.01 114.25 31.40 o 0 9 1 900.89 943.04 41.05 o 1 9 1 2048.47 2123.97 60.36 o 2 9 1 583.06 555.23 40.18 o 3 9 1 88.81 101.86 26.26 o 4 9 1 206.38 203.45 41.38 o 5 9 1 810.72 790.94 39.97 o 6 9 1 482.67 487.72 47.69 o -5 10 1 779.05 771.88 46.44 o -4 10 1 287.15 317.35 32.47 o -3 10 1 144.26 142.79 28.79 o -2 10 1 210.26 223.56 33.18 o -1 10 1 1927.90 1947.32 59.27 o 0 10 1 1426.92 1485.92 60.84 o 1 10 1 6.57 -16.32 19.07 o 2 10 1 354.50 372.85 47.26 o 3 10 1 737.95 708.35 48.32 o 4 10 1 826.66 630.78 133.60 o 5 10 1 323.38 291.65 36.96 o -4 11 1 51.06 55.51 32.53 o -3 11 1 1062.59 1085.48 63.54 o -2 11 1 318.79 335.13 48.60 o -1 11 1 56.31 56.56 23.63 o 0 11 1 268.76 247.40 34.20 o 1 11 1 770.88 707.56 60.49 o 2 11 1 252.70 246.55 39.27 o 3 11 1 14.24 4.81 20.55 o 4 11 1 429.97 393.77 55.30 o -1 12 1 877.55 1037.18 73.85 o 0 12 1 445.34 422.69 59.79 o 1 12 1 51.83 51.62 28.67 o -8 0 2 1115.73 1053.17 31.57 o -7 0 2 223.65 189.22 19.30 o -6 0 2 3693.31 3500.64 73.30 o -5 0 2 6102.98 5935.15 93.38 o -4 0 2 4016.25 3889.29 61.03 o -3 0 2 682.77 675.91 28.29 o -2 0 2 45161.78 42575.40 498.13 o -1 0 2 21546.95 20125.52 194.58 o 1 0 2 13584.03 13290.45 173.17 o 2 0 2 10699.31 10339.79 151.18 o 3 0 2 11760.79 11207.20 233.53 o 4 0 2 7463.20 8004.44 229.46 o 5 0 2 2590.25 2721.08 89.35 o 6 0 2 7938.82 8064.39 149.86 o 7 0 2 3608.55 3546.57 72.29 o 8 0 2 86.59 81.91 14.62 o -9 1 2 422.09 474.23 79.52 o -8 1 2 2919.08 2945.33 37.00 o -7 1 2 1664.09 1732.25 54.16 o -6 1 2 1328.09 1340.86 25.38 o -5 1 2 2691.72 2585.56 80.02 o -4 1 2 14024.19 13778.49 126.34 o -3 1 2 26675.72 26793.82 237.57 o -2 1 2 27577.40 26748.02 264.48 o -1 1 2 2695.03 2721.61 33.35 o 1 1 2 9088.16 8761.32 184.31 o 2 1 2 787.36 812.49 35.68 o 3 1 2 10043.71 10259.67 122.98 o 4 1 2 17223.33 17306.28 182.64 o 5 1 2 11839.90 11997.99 124.89 o 6 1 2 422.80 395.10 15.81 o 7 1 2 2110.33 2169.66 32.27 o 8 1 2 4024.54 3956.26 63.91 o 9 1 2 1595.94 1771.64 176.26 o -9 2 2 2666.58 2489.93 105.42 o -8 2 2 359.11 435.13 50.70 o -7 2 2 285.06 274.55 18.04 o -6 2 2 3283.00 3103.52 45.74 o -5 2 2 11977.98 11747.21 124.54 o -4 2 2 3011.89 2158.22 380.08 o -3 2 2 187.87 169.23 12.28 o -2 2 2 21330.43 20232.43 222.56 o -1 2 2 33511.73 31512.99 368.28 o 0 2 2 1617.64 1705.97 38.57 o 1 2 2 73.70 66.50 23.83 o 2 2 2 18583.76 18513.71 213.50 o 3 2 2 14923.78 14980.73 208.73 o 4 2 2 1020.36 969.39 34.54 o 5 2 2 926.21 925.19 34.79 o 6 2 2 8833.26 8824.70 133.83 o 7 2 2 3586.00 3689.83 80.99 o 8 2 2 106.90 138.94 15.68 o 9 2 2 577.27 580.47 151.03 o -9 3 2 211.31 338.26 179.38 o -8 3 2 2883.09 2635.52 146.74 o -7 3 2 7294.57 6890.57 107.95 o -6 3 2 145.87 214.80 37.12 o -5 3 2 996.31 1055.50 50.58 o -4 3 2 6195.96 6236.45 76.44 o -3 3 2 13930.18 14347.80 137.73 o -2 3 2 5250.13 5223.27 69.36 o -1 3 2 7330.23 7599.37 94.09 o 0 3 2 1684.02 1556.29 57.09 o 1 3 2 17511.75 17719.85 201.73 o 2 3 2 1100.33 1022.58 31.56 o 3 3 2 5957.66 6251.45 103.75 o 4 3 2 5470.83 5454.05 103.55 o 5 3 2 3619.99 3443.93 63.71 o 6 3 2 49.86 48.38 18.89 o 7 3 2 1744.45 1626.90 51.75 o 8 3 2 2615.84 2662.23 51.05 o 9 3 2 1814.43 1824.64 129.11 o -9 4 2 1838.94 1847.77 45.79 o -8 4 2 601.35 567.30 40.62 o -7 4 2 192.93 155.03 31.45 o -6 4 2 6817.52 7011.36 117.28 o -5 4 2 5605.42 5376.56 126.04 o -4 4 2 193.78 187.17 13.09 o -3 4 2 3717.90 3869.11 63.14 o -2 4 2 24274.45 24603.89 289.39 o -1 4 2 14665.25 15162.03 176.10 o 0 4 2 51.49 52.59 16.93 o 1 4 2 10690.38 11278.88 134.61 o 2 4 2 26201.84 27397.12 317.30 o 3 4 2 7534.02 7532.06 88.23 o 4 4 2 234.14 241.07 28.84 o 5 4 2 795.66 815.67 42.94 o 6 4 2 3796.91 3801.36 80.23 o 7 4 2 2995.00 2981.57 66.08 o 8 4 2 183.28 200.46 48.10 o 9 4 2 329.18 255.70 41.02 o -8 5 2 2241.28 2091.05 46.52 o -7 5 2 1527.83 1495.51 103.40 o -6 5 2 1589.73 1585.68 72.33 o -5 5 2 1109.81 920.52 80.13 o -4 5 2 10909.60 11151.11 154.06 o -3 5 2 10948.71 11356.38 145.10 o -2 5 2 1871.37 1977.11 50.93 o -1 5 2 1678.81 1687.45 46.20 o 0 5 2 12134.59 12449.81 159.65 o 1 5 2 3562.32 3209.97 56.17 o 2 5 2 44.72 38.21 20.54 o 3 5 2 373.92 327.17 32.24 o 4 5 2 6323.95 6155.65 111.38 o 5 5 2 3380.90 3412.97 70.24 o 6 5 2 624.92 729.87 55.34 o 7 5 2 733.86 818.95 46.13 o 8 5 2 1695.78 1785.91 50.70 o -8 6 2 341.31 385.57 65.61 o -7 6 2 442.34 443.23 30.89 o -6 6 2 1002.94 1034.93 74.93 o -5 6 2 2250.43 2092.55 84.36 o -4 6 2 2373.11 2453.96 51.73 o -3 6 2 1783.76 1742.13 47.78 o -2 6 2 4140.01 4258.35 68.91 o -1 6 2 3939.37 3931.71 77.90 o 0 6 2 1925.71 1989.29 46.76 o 1 6 2 3706.36 3790.98 77.61 o 2 6 2 2541.63 2511.91 52.77 o 3 6 2 3374.25 3339.59 72.53 o 4 6 2 1016.41 979.54 20.79 o 5 6 2 1747.15 1755.91 70.88 o 6 6 2 3495.33 3509.36 88.93 o 7 6 2 1765.15 1838.72 70.90 o 8 6 2 101.03 93.87 33.28 o -8 7 2 794.53 851.10 47.31 o -7 7 2 1900.35 2008.22 58.82 o -6 7 2 659.20 694.66 56.22 o -5 7 2 72.13 81.27 11.08 o -4 7 2 6830.20 6866.47 106.08 o -3 7 2 9178.48 9337.70 143.98 o -2 7 2 597.05 610.50 36.10 o -1 7 2 45.55 50.13 28.55 o 0 7 2 7181.89 7242.02 132.51 o 1 7 2 2593.52 2651.20 66.99 o 2 7 2 80.42 103.77 25.15 o 3 7 2 1590.17 1587.32 80.59 o 4 7 2 1547.03 1444.17 30.09 o 5 7 2 3426.65 3399.58 101.90 o 6 7 2 143.68 245.43 52.10 o 7 7 2 540.41 562.55 59.49 o -7 8 2 223.93 217.19 46.16 o -6 8 2 917.59 1031.18 61.65 o -5 8 2 1682.73 1682.03 50.21 o -4 8 2 163.34 157.02 27.85 o -3 8 2 1223.07 1281.25 52.34 o -2 8 2 2613.24 2714.84 70.31 o -1 8 2 4152.79 4264.98 76.68 o 0 8 2 580.04 559.46 34.97 o 1 8 2 2024.61 2183.13 65.49 o 2 8 2 4891.94 4998.17 100.10 o 3 8 2 3317.79 3507.01 81.95 o 4 8 2 100.28 96.54 9.55 o 5 8 2 354.92 399.17 31.39 o 6 8 2 1602.44 1570.13 119.66 o 7 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