#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181026 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/06/2210678.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_2210678_Fobs loop_ _publ_author_name 'Sun, Jian-Hua' 'Shang, Tong-Ming' _publ_section_title ; Poly[di-\m-chloro-bis(1,10-phenanthroline)-\m~4~-terephthalato-dimanganese(II)] ; _journal_coeditor_code IS2079 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2775 _journal_page_last m2777 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 133.949 _cell_angle_gamma 90.000 _cell_length_a 22.9974 _cell_length_b 10.4104 _cell_length_c 16.2512 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8317 _cod_data_source_file is2079Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 644.18 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 102261.20 89836.94 2726.51 o 4 0 0 340.90 275.31 22.47 o 6 0 0 1330.87 1356.16 59.20 o 8 0 0 1522.20 1340.28 39.85 o 10 0 0 38891.74 39964.76 465.00 o 12 0 0 15092.18 14950.73 272.57 o 14 0 0 7800.99 7642.94 181.59 o 16 0 0 1602.95 1748.73 84.90 o 18 0 0 1412.41 1518.28 98.07 o 1 1 0 28583.30 31486.49 242.73 o 3 1 0 13880.67 14005.65 171.27 o 5 1 0 47.75 17.98 5.05 o 7 1 0 45.00 114.83 10.29 o 9 1 0 8583.96 8391.62 91.11 o 11 1 0 21788.65 21806.43 222.83 o 13 1 0 10565.35 10293.10 151.92 o 15 1 0 2160.29 2090.66 62.98 o 17 1 0 393.08 528.22 39.85 o 19 1 0 20.16 137.13 21.86 o 0 2 0 21243.30 24180.07 269.39 o 2 2 0 91452.78 91079.78 930.60 o 4 2 0 127.10 88.98 8.81 o 6 2 0 2670.48 2406.85 41.83 o 8 2 0 14111.85 14582.06 154.41 o 10 2 0 13055.74 13017.91 148.33 o 12 2 0 9648.59 9635.26 126.66 o 14 2 0 1310.49 1219.51 41.19 o 16 2 0 1102.76 1233.44 50.23 o 18 2 0 3.55 73.02 22.04 o 1 3 0 3600.55 3944.11 46.58 o 3 3 0 33053.66 34198.99 333.69 o 5 3 0 3952.69 3878.14 47.52 o 7 3 0 13705.93 13356.02 144.06 o 9 3 0 7520.66 7465.82 99.69 o 11 3 0 3088.44 2917.36 59.81 o 13 3 0 3870.06 3588.86 71.94 o 15 3 0 975.82 1028.34 44.26 o 17 3 0 109.76 162.18 27.99 o 19 3 0 757.71 1070.96 78.05 o 0 4 0 3458.14 3430.14 66.14 o 2 4 0 808.27 851.36 21.32 o 4 4 0 1085.61 944.24 22.45 o 6 4 0 10.62 13.25 6.05 o 8 4 0 9239.80 8918.86 254.29 o 10 4 0 1165.75 1174.96 42.82 o 12 4 0 996.90 1059.56 37.57 o 14 4 0 813.20 921.88 80.37 o 16 4 0 222.50 264.82 34.50 o 18 4 0 1052.27 1278.70 67.42 o 1 5 0 30.56 27.59 7.27 o 3 5 0 3278.82 3570.07 52.45 o 5 5 0 10676.82 10606.52 110.06 o 7 5 0 2464.81 2578.66 53.10 o 9 5 0 955.23 917.45 33.23 o 11 5 0 70.20 84.10 14.64 o 13 5 0 464.60 543.26 62.40 o 15 5 0 644.58 678.99 45.20 o 17 5 0 5.56 65.69 27.36 o 0 6 0 7895.17 7979.69 131.85 o 2 6 0 4563.33 4316.68 62.86 o 4 6 0 143.82 242.06 16.54 o 6 6 0 1588.41 1521.03 40.86 o 8 6 0 305.79 293.45 22.59 o 10 6 0 65.26 98.04 17.86 o 12 6 0 174.12 188.04 25.63 o 14 6 0 1056.61 1026.57 50.18 o 16 6 0 176.10 265.28 38.74 o 1 7 0 7102.79 7547.50 94.75 o 3 7 0 1521.10 1495.98 37.08 o 5 7 0 717.97 715.35 38.43 o 7 7 0 538.49 558.34 28.39 o 9 7 0 2247.69 2114.97 63.81 o 11 7 0 678.08 716.18 43.60 o 13 7 0 1273.76 1134.15 85.85 o 15 7 0 20.90 144.34 31.91 o 0 8 0 7135.99 6955.80 133.42 o 2 8 0 1299.92 1189.28 34.91 o 4 8 0 3309.61 3254.19 59.92 o 6 8 0 4285.18 4247.14 133.57 o 8 8 0 2837.86 2656.74 82.44 o 10 8 0 5417.84 4913.92 172.64 o 12 8 0 1292.05 1307.53 68.16 o 14 8 0 279.29 248.74 40.44 o 1 9 0 12.61 19.46 10.83 o 3 9 0 1184.52 1142.80 36.90 o 5 9 0 9549.25 9073.16 195.17 o 7 9 0 10964.88 10299.60 473.06 o 9 9 0 3059.86 3000.22 101.41 o 11 9 0 796.51 742.16 64.26 o 13 9 0 19.66 53.19 26.29 o 0 10 0 1284.04 1326.41 58.20 o 2 10 0 5317.88 5233.85 108.61 o 4 10 0 5096.50 4891.31 368.49 o 6 10 0 8768.95 8071.98 378.57 o 8 10 0 4555.68 4258.89 255.67 o 10 10 0 676.77 623.14 57.12 o 1 11 0 1413.90 1590.69 130.22 o 3 11 0 4861.18 4622.87 270.59 o 5 11 0 5290.21 5144.94 251.22 o 7 11 0 2728.85 2577.16 96.50 o 9 11 0 1589.97 1751.57 147.74 o 2 12 0 587.81 851.03 106.33 o 4 12 0 2182.86 2385.65 374.32 o -19 1 1 164.56 291.19 31.76 o -17 1 1 5.35 49.25 14.97 o -15 1 1 489.68 617.82 36.75 o -13 1 1 1836.50 1898.53 46.63 o -11 1 1 13.81 14.68 6.67 o -9 1 1 557.05 475.07 16.11 o -7 1 1 2382.10 2217.73 31.81 o -5 1 1 16223.13 16070.25 237.75 o -3 1 1 27573.07 29316.40 226.95 o -1 1 1 7871.43 7908.22 103.50 o 1 1 1 13420.05 14779.29 129.77 o 3 1 1 4695.44 4797.43 49.07 o 5 1 1 2048.88 1994.76 30.34 o 7 1 1 3791.29 4218.04 58.34 o 9 1 1 2433.88 2338.61 42.36 o 11 1 1 232.65 274.74 21.67 o 13 1 1 408.25 497.25 33.29 o 15 1 1 920.47 965.64 46.45 o 17 1 1 323.31 380.51 41.75 o -20 2 1 419.48 657.22 54.20 o -18 2 1 6.07 53.04 16.06 o -16 2 1 100.48 166.76 22.50 o -14 2 1 5330.62 5475.95 90.43 o -12 2 1 5450.31 5086.43 169.99 o -10 2 1 10483.83 9882.31 144.43 o -8 2 1 13694.34 14171.54 164.01 o -6 2 1 37.76 70.39 8.17 o -4 2 1 15175.54 15760.12 196.08 o -2 2 1 12616.82 13812.53 114.87 o 0 2 1 126.12 120.60 6.49 o 2 2 1 35549.86 37790.78 292.28 o 4 2 1 10154.63 10323.97 96.69 o 6 2 1 3387.66 3427.55 44.99 o 8 2 1 2878.83 2977.27 54.41 o 10 2 1 971.11 870.50 34.10 o 12 2 1 937.47 980.85 44.45 o 14 2 1 160.03 251.35 26.44 o 16 2 1 544.63 696.58 60.87 o 18 2 1 68.43 141.95 26.56 o -19 3 1 570.37 778.74 86.01 o -17 3 1 58.67 108.27 20.03 o -15 3 1 367.11 389.57 27.75 o -13 3 1 5563.26 5424.41 124.37 o -11 3 1 10835.81 10182.17 184.93 o -9 3 1 14849.77 14009.78 153.15 o -7 3 1 17843.21 18487.29 184.24 o -5 3 1 5923.32 6028.37 84.61 o -3 3 1 9117.36 9709.72 91.11 o -1 3 1 616.85 678.47 19.78 o 1 3 1 172.53 141.11 8.63 o 3 3 1 47542.03 49234.09 382.21 o 5 3 1 20248.87 21834.28 219.63 o 7 3 1 79.32 89.31 11.24 o 9 3 1 2036.70 1900.50 46.15 o 11 3 1 1321.18 1178.45 38.35 o 13 3 1 3654.47 3515.49 121.10 o 15 3 1 215.18 268.38 34.66 o 17 3 1 110.88 223.84 32.94 o -18 4 1 1904.08 1847.85 76.83 o -16 4 1 4921.75 4674.31 103.81 o -14 4 1 2250.63 2361.93 58.48 o -12 4 1 4716.63 4505.62 78.91 o -10 4 1 12114.60 11843.47 342.18 o -8 4 1 8431.22 8567.82 108.23 o -6 4 1 69890.79 76125.81 585.06 o -4 4 1 8943.35 8772.63 90.21 o -2 4 1 584.86 474.25 16.13 o 0 4 1 5190.40 5242.76 61.39 o 2 4 1 10900.82 11032.13 106.93 o 4 4 1 18126.50 19081.18 169.17 o 6 4 1 428.48 341.93 14.76 o 8 4 1 115.38 168.97 16.91 o 10 4 1 23.24 50.14 11.74 o 12 4 1 2803.98 2739.48 74.50 o 14 4 1 276.16 353.03 34.89 o 16 4 1 77.23 150.99 28.28 o -19 5 1 2272.64 2353.98 114.94 o -17 5 1 5101.83 4986.18 117.81 o -15 5 1 2546.43 2503.35 74.05 o -13 5 1 1404.28 1262.94 42.62 o -11 5 1 3500.61 3193.01 73.74 o -9 5 1 3232.23 2900.68 135.95 o -7 5 1 8320.25 7592.33 87.11 o -5 5 1 4429.98 3763.17 54.30 o -3 5 1 6533.78 6481.46 76.91 o -1 5 1 5300.06 5571.47 69.17 o 1 5 1 2738.91 2806.99 48.31 o 3 5 1 6571.78 7135.72 88.56 o 5 5 1 6676.45 6786.26 95.16 o 7 5 1 1477.38 1331.24 40.91 o 9 5 1 7.53 22.16 9.74 o 11 5 1 1128.78 1127.87 48.17 o 13 5 1 1106.70 1021.77 56.29 o 15 5 1 219.13 282.78 32.62 o 17 5 1 124.22 242.88 53.69 o -18 6 1 3032.30 2639.60 101.54 o -16 6 1 4020.91 3871.78 118.65 o -14 6 1 5708.77 5268.58 112.46 o -12 6 1 2963.52 2687.97 74.92 o -10 6 1 20.37 30.83 10.51 o -8 6 1 9762.69 10021.30 197.35 o -6 6 1 14181.11 14405.60 308.99 o -4 6 1 29202.57 30455.77 282.56 o -2 6 1 9411.78 9817.64 108.20 o 0 6 1 1148.54 1177.74 29.89 o 2 6 1 16.41 32.13 8.13 o 4 6 1 481.45 533.42 25.92 o 6 6 1 5573.58 5251.62 91.68 o 8 6 1 617.09 633.54 39.26 o 10 6 1 3385.71 2934.66 78.53 o 12 6 1 119.15 170.97 25.80 o 14 6 1 57.49 89.98 23.44 o 16 6 1 206.61 328.67 51.17 o -17 7 1 2772.24 2661.14 116.02 o -15 7 1 3394.91 3123.23 111.16 o -13 7 1 1496.86 1362.45 108.35 o -11 7 1 53.03 93.46 23.36 o -9 7 1 2636.83 2525.06 58.92 o -7 7 1 4728.77 4667.81 80.87 o -5 7 1 16702.34 16652.33 167.32 o -3 7 1 22929.67 23728.55 219.46 o -1 7 1 1913.51 1891.79 41.74 o 1 7 1 367.80 368.38 23.16 o 3 7 1 1.80 28.23 8.16 o 5 7 1 471.58 471.81 30.05 o 7 7 1 3150.16 2934.76 92.14 o 9 7 1 3440.13 3201.06 82.29 o 11 7 1 1053.50 1133.41 53.07 o 13 7 1 7.12 41.66 18.41 o 15 7 1 143.33 193.13 36.18 o -16 8 1 1750.78 1605.49 110.34 o -14 8 1 1390.06 1214.12 70.62 o -12 8 1 191.59 199.25 33.67 o -10 8 1 2040.15 1769.32 80.21 o -8 8 1 1734.27 1608.36 55.99 o -6 8 1 3797.46 3524.11 95.66 o -4 8 1 1793.55 1729.32 42.58 o -2 8 1 419.80 459.17 24.85 o 0 8 1 267.86 262.68 21.69 o 2 8 1 66.56 79.89 13.09 o 4 8 1 2.68 24.33 12.36 o 6 8 1 7.43 27.56 13.23 o 8 8 1 1987.93 1714.85 76.22 o 10 8 1 38.05 10.76 15.17 o 12 8 1 209.15 210.30 36.45 o 14 8 1 91.21 155.41 43.81 o -13 9 1 4.84 48.41 23.31 o -11 9 1 160.68 153.67 31.69 o -9 9 1 721.75 618.10 51.58 o -7 9 1 679.83 642.14 49.01 o -5 9 1 1438.04 1378.25 51.49 o -3 9 1 596.96 610.81 29.63 o -1 9 1 6605.99 6208.59 91.35 o 1 9 1 4126.47 4035.53 79.06 o 3 9 1 315.89 293.65 29.86 o 5 9 1 320.76 279.93 30.24 o 7 9 1 959.02 831.12 58.12 o 9 9 1 150.65 185.33 34.39 o 11 9 1 71.33 67.16 28.59 o -12 10 1 1234.07 1080.40 72.13 o -10 10 1 145.90 294.53 109.98 o -8 10 1 14.30 73.34 50.48 o -6 10 1 185.29 238.67 34.57 o -4 10 1 50.88 74.09 21.52 o -2 10 1 141.01 200.44 23.74 o 0 10 1 0.88 30.22 20.74 o 2 10 1 12.21 45.58 15.60 o 4 10 1 81.92 152.74 28.58 o 6 10 1 0.16 17.90 20.16 o 8 10 1 91.44 136.24 45.24 o 10 10 1 13.78 63.81 26.94 o -9 11 1 41.95 68.47 38.08 o -7 11 1 3.01 100.46 35.02 o -5 11 1 1636.42 1469.45 68.80 o -3 11 1 563.35 671.05 94.48 o -1 11 1 27.16 62.55 19.24 o 1 11 1 255.19 458.41 91.78 o 3 11 1 0.04 49.00 36.64 o 5 11 1 38.40 93.91 32.80 o 7 11 1 66.91 137.34 32.53 o -6 12 1 1019.51 1121.54 218.88 o -4 12 1 1716.99 1911.84 144.41 o -2 12 1 1156.31 1431.91 118.19 o 0 12 1 64.77 243.56 59.27 o 2 12 1 23.69 37.72 42.39 o 4 12 1 292.05 540.92 148.90 o -20 0 2 2403.30 2641.97 114.28 o -18 0 2 2146.69 2328.57 99.06 o -16 0 2 80.70 99.87 23.35 o -14 0 2 32.12 54.49 18.00 o -12 0 2 181.89 272.41 22.22 o -10 0 2 784.83 640.08 28.77 o -8 0 2 8000.72 7830.75 125.27 o -6 0 2 5032.44 5021.97 72.65 o -4 0 2 55.50 0.00 9.62 o -2 0 2 395.84 314.39 10.70 o 0 0 2 16056.47 16837.71 189.68 o 2 0 2 5757.75 5398.95 77.20 o 4 0 2 129.86 149.85 13.58 o 6 0 2 9334.58 10465.39 147.34 o 8 0 2 112.17 188.51 20.85 o 10 0 2 15594.85 16317.57 277.16 o 12 0 2 12364.86 12866.57 257.62 o 14 0 2 4288.88 4264.97 136.54 o 16 0 2 404.97 474.28 55.11 o -21 1 2 1489.66 1990.94 71.38 o -19 1 2 1003.88 1220.59 52.65 o -17 1 2 397.82 461.78 34.50 o -15 1 2 8.41 17.54 10.89 o -13 1 2 2820.33 2789.52 55.60 o -11 1 2 14344.36 15032.33 140.52 o -9 1 2 2344.97 2376.10 41.98 o -7 1 2 95.10 102.92 7.60 o -5 1 2 2906.45 3174.97 35.32 o -3 1 2 267.51 274.61 8.44 o -1 1 2 31.08 12.12 3.88 o 1 1 2 8071.62 8412.45 75.37 o 3 1 2 783.00 764.12 16.95 o 5 1 2 8992.82 9739.99 95.88 o 7 1 2 911.32 946.33 32.16 o 9 1 2 2515.22 2527.18 46.50 o 11 1 2 9962.38 9854.58 130.06 o 13 1 2 4562.60 4638.01 97.86 o 15 1 2 945.69 1139.56 59.48 o 17 1 2 495.99 656.99 55.21 o -20 2 2 1600.98 1732.60 64.31 o -18 2 2 69.31 105.08 20.07 o -16 2 2 34.28 57.74 14.33 o -14 2 2 1534.22 1392.65 61.20 o -12 2 2 3341.87 3232.68 59.82 o -10 2 2 4336.43 4212.51 71.60 o -8 2 2 14.73 34.22 6.80 o -6 2 2 1067.62 1179.44 35.54 o -4 2 2 63.88 122.79 6.49 o -2 2 2 175.40 190.47 12.27 o 0 2 2 219.78 264.18 13.63 o 2 2 2 8583.27 8824.88 82.34 o 4 2 2 8010.62 8146.51 81.64 o 6 2 2 1075.33 1099.78 27.02 o 8 2 2 2354.89 2336.50 67.68 o 10 2 2 420.37 444.14 26.19 o 12 2 2 1985.75 1989.09 59.17 o 14 2 2 2660.48 2726.90 119.48 o 16 2 2 1416.23 1534.79 71.56 o -21 3 2 249.83 481.94 50.68 o -19 3 2 157.18 268.78 31.15 o -17 3 2 8.29 37.48 14.84 o -15 3 2 667.35 619.36 31.48 o -13 3 2 2889.28 2860.71 59.36 o -11 3 2 212.29 269.04 24.64 o -9 3 2 76.37 118.89 12.56 o -7 3 2 1143.73 1168.57 23.15 o -5 3 2 894.15 970.84 20.11 o -3 3 2 2270.37 2493.18 33.86 o -1 3 2 2932.01 2951.58 37.84 o 1 3 2 574.05 511.96 14.00 o 3 3 2 28984.99 32308.47 268.46 o 5 3 2 1046.55 956.62 24.85 o 7 3 2 3917.54 3758.24 63.38 o 9 3 2 119.48 154.51 16.55 o 11 3 2 458.03 479.89 34.76 o 13 3 2 930.67 1077.80 49.06 o 15 3 2 1112.64 1242.39 62.41 o 17 3 2 538.50 709.92 61.07 o -20 4 2 58.15 188.05 37.39 o -18 4 2 913.50 995.90 47.34 o -16 4 2 5475.07 5301.97 95.14 o -14 4 2 1825.64 1746.13 48.33 o -12 4 2 155.70 206.47 19.01 o -10 4 2 1386.03 1371.22 46.82 o -8 4 2 15761.72 16638.16 152.81 o -6 4 2 4461.75 4731.77 59.01 o -4 4 2 1952.26 2155.22 35.15 o -2 4 2 12018.14 12883.46 163.97 o 0 4 2 9028.20 10321.23 101.01 o 2 4 2 548.78 459.55 15.77 o 4 4 2 6190.07 6113.33 85.41 o 6 4 2 1902.91 1875.43 71.47 o 8 4 2 132.99 137.57 15.52 o 10 4 2 964.17 932.15 52.27 o 12 4 2 579.00 723.83 43.89 o 14 4 2 374.22 400.83 37.92 o 16 4 2 335.08 491.48 49.71 o -19 5 2 547.27 734.35 99.51 o -17 5 2 187.87 273.23 34.91 o -15 5 2 6787.54 6143.72 104.52 o -13 5 2 2137.13 1891.03 81.76 o -11 5 2 871.92 793.62 30.64 o -9 5 2 9320.30 9463.53 160.71 o -7 5 2 550.77 540.05 19.77 o -5 5 2 3515.89 3824.71 54.53 o -3 5 2 8436.72 9012.20 111.27 o -1 5 2 230.61 192.94 15.30 o 1 5 2 4282.12 4608.24 60.83 o 3 5 2 22.32 12.03 6.08 o 5 5 2 5009.02 5023.73 109.62 o 7 5 2 1.70 18.18 11.27 o 9 5 2 579.65 579.73 41.97 o 11 5 2 672.06 646.74 42.62 o 13 5 2 252.16 301.53 33.34 o 15 5 2 281.69 347.27 81.01 o -18 6 2 238.84 328.88 41.35 o -16 6 2 6.79 27.61 18.52 o -14 6 2 179.08 176.81 24.53 o -12 6 2 151.44 128.66 17.22 o -10 6 2 3908.17 3770.42 70.98 o -8 6 2 532.39 506.95 25.79 o -6 6 2 41.95 82.25 11.97 o -4 6 2 1141.56 1076.61 28.99 o -2 6 2 3773.10 4104.86 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