#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018552.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_2018552_Fobs loop_ _publ_author_name 'Wan, Li-Min' 'Yang, Zhou' 'Zheng, Ai-Xia' 'Ren, Zhi-Gang' 'Lang, Jian-Ping' _publ_section_title ; Two [Cu~2~I~2~]-based coordination polymers of 1,3-bis(pyridin-4-yl)propane ; _journal_coeditor_code YF3014 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m181 _journal_page_last m184 _journal_volume 68 _journal_year 2012 _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 109.529 _cell_angle_gamma 90.000 _cell_length_a 17.6996 _cell_length_b 14.6039 _cell_length_c 13.7570 _exptl_crystal_F_000 2088.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file yf3014IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 728.78 _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 4 0 0 473677.88 374243.09 11495.36 o 6 0 0 243636.78 216649.50 3617.41 o 8 0 0 394201.38 376514.41 3076.85 o 10 0 0 117802.30 108464.02 1551.76 o 12 0 0 40861.85 43964.05 1041.97 o 14 0 0 4020.31 3876.50 146.51 o 16 0 0 8075.39 7335.22 212.82 o 18 0 0 23838.23 23935.30 1157.58 o 20 0 0 4138.77 3809.63 563.82 o 3 1 0 77873.78 72942.45 366.16 o 5 1 0 57441.25 52999.04 330.84 o 7 1 0 16845.88 18690.24 143.71 o 9 1 0 8191.10 7184.94 101.78 o 11 1 0 9573.94 9821.39 138.30 o 13 1 0 4612.99 4463.22 97.23 o 15 1 0 917.36 1236.32 64.93 o 17 1 0 23427.02 24146.65 763.21 o 19 1 0 5550.76 6250.28 499.44 o 2 2 0 19628.76 19430.33 131.24 o 4 2 0 6769.16 6758.92 156.05 o 6 2 0 2397.30 2076.69 55.81 o 8 2 0 2165.15 2031.80 57.26 o 10 2 0 396.08 358.97 60.43 o 12 2 0 70.89 112.42 33.23 o 14 2 0 921.32 937.88 64.31 o 16 2 0 452.64 433.74 46.27 o 18 2 0 244.21 227.49 79.14 o 1 3 0 186365.91 181352.63 850.90 o 3 3 0 531116.50 471721.97 4336.07 o 5 3 0 416849.63 373123.63 1987.80 o 7 3 0 60674.79 56754.63 413.91 o 9 3 0 35189.98 36678.74 323.87 o 11 3 0 17616.67 17286.41 201.75 o 13 3 0 21230.88 20962.72 345.11 o 15 3 0 17548.90 16674.11 324.30 o 17 3 0 413.55 329.80 63.08 o 19 3 0 671.29 388.82 264.30 o 0 4 0 458799.13 437877.09 6175.10 o 2 4 0 136833.47 157100.97 770.27 o 4 4 0 36803.39 39255.36 278.12 o 6 4 0 58802.15 63820.03 532.04 o 8 4 0 174.25 214.68 28.41 o 10 4 0 29149.25 33560.52 435.46 o 12 4 0 44745.36 44770.49 622.23 o 14 4 0 69849.30 74958.34 1123.75 o 16 4 0 34657.64 37751.43 947.34 o 18 4 0 6342.07 7461.18 663.17 o 1 5 0 9796.64 9199.50 115.39 o 3 5 0 23459.74 25623.56 246.53 o 5 5 0 20296.17 20723.12 209.49 o 7 5 0 4035.59 4483.07 92.09 o 9 5 0 240.31 526.34 46.85 o 11 5 0 229.57 230.43 38.92 o 13 5 0 743.11 985.61 67.19 o 15 5 0 4871.09 4692.08 125.28 o 17 5 0 1251.75 996.84 132.12 o 19 5 0 592.01 506.26 192.41 o 0 6 0 84833.56 86322.84 889.39 o 2 6 0 73016.41 75998.82 436.94 o 4 6 0 28330.53 27882.46 239.52 o 6 6 0 17684.22 17303.88 188.67 o 8 6 0 14678.08 14731.76 193.97 o 10 6 0 6620.11 6277.94 147.82 o 12 6 0 247.35 347.70 53.49 o 14 6 0 1176.77 1092.65 74.79 o 16 6 0 137.89 157.44 38.94 o 18 6 0 3.37 114.99 85.32 o 1 7 0 30006.11 34505.63 267.29 o 3 7 0 1769.87 1585.72 75.38 o 5 7 0 839.88 642.07 47.85 o 7 7 0 33836.24 36981.61 350.45 o 9 7 0 47120.15 49379.55 482.05 o 11 7 0 42502.16 45090.63 835.78 o 13 7 0 18737.64 18861.15 532.82 o 15 7 0 13174.77 13097.45 381.10 o 17 7 0 38372.96 40865.20 2771.76 o 0 8 0 306223.66 335617.25 1172.12 o 2 8 0 10633.69 10263.56 151.89 o 4 8 0 18362.03 20493.08 238.83 o 6 8 0 10651.35 10554.99 183.84 o 8 8 0 56545.43 62682.11 589.73 o 10 8 0 15857.94 15564.31 278.70 o 12 8 0 6849.65 7229.46 165.09 o 14 8 0 489.91 559.57 58.80 o 16 8 0 2288.22 2268.11 141.44 o 1 9 0 27325.18 27116.20 295.14 o 3 9 0 2318.94 2327.55 98.23 o 5 9 0 1568.87 1675.83 85.15 o 7 9 0 10011.90 10727.37 192.86 o 9 9 0 489.84 658.18 63.75 o 11 9 0 68.32 141.06 60.34 o 13 9 0 6.97 119.54 50.76 o 15 9 0 1864.83 1844.88 147.08 o 17 9 0 344.88 178.80 83.31 o 0 10 0 14145.82 13317.89 287.14 o 2 10 0 9269.48 9921.45 180.43 o 4 10 0 5.31 14.78 41.07 o 6 10 0 4.18 33.57 54.57 o 8 10 0 0.34 26.03 72.18 o 10 10 0 247.37 198.84 56.30 o 12 10 0 4538.26 3990.51 160.76 o 14 10 0 10846.49 10138.83 254.44 o 16 10 0 4728.03 4425.21 273.44 o 1 11 0 40590.57 42490.34 521.52 o 3 11 0 99354.59 113369.34 1170.57 o 5 11 0 88381.33 105143.41 1331.09 o 7 11 0 29903.68 32652.69 584.47 o 9 11 0 14079.65 14695.81 336.27 o 11 11 0 11466.56 11624.42 395.04 o 13 11 0 16959.98 16736.20 397.09 o 15 11 0 12765.99 12884.44 497.57 o 0 12 0 2067.10 1756.75 219.20 o 2 12 0 17956.38 19676.59 455.72 o 4 12 0 12291.48 12011.56 295.95 o 6 12 0 10379.01 10833.05 281.68 o 8 12 0 297.54 282.37 70.00 o 10 12 0 1927.51 1914.07 168.40 o 12 12 0 1583.47 1383.05 129.96 o 14 12 0 3397.63 3026.84 190.92 o 1 13 0 13162.47 13538.44 391.09 o 3 13 0 6046.35 6490.83 242.17 o 5 13 0 4430.85 4859.37 212.39 o 7 13 0 4506.13 5247.25 234.30 o 9 13 0 321.11 314.81 59.19 o 11 13 0 3.05 132.26 65.16 o 13 13 0 28.46 155.44 57.84 o 0 14 0 34790.09 39276.92 1358.40 o 2 14 0 33977.52 41548.61 989.43 o 4 14 0 11724.76 12333.57 430.64 o 6 14 0 14105.90 14888.87 569.46 o 8 14 0 13120.97 13412.65 446.88 o 10 14 0 10070.46 10448.54 380.24 o 12 14 0 3356.34 3310.41 211.57 o 1 15 0 16241.49 18067.75 685.71 o 3 15 0 3746.81 4175.45 213.92 o 5 15 0 3500.77 3650.40 221.66 o 7 15 0 8615.02 9101.59 484.17 o 9 15 0 9923.79 10058.00 371.17 o 0 16 0 181.10 318.48 125.34 o 2 16 0 2649.51 2561.28 191.77 o 4 16 0 1421.31 1824.30 158.54 o 6 16 0 813.08 1083.15 140.16 o 8 16 0 55.49 164.79 78.00 o 1 17 0 2268.79 2215.57 182.56 o 3 17 0 1788.44 2095.37 217.11 o 5 17 0 1565.81 1577.12 176.80 o -19 1 1 11475.54 11157.61 830.46 o -17 1 1 15955.81 16786.77 461.68 o -15 1 1 8362.44 8679.43 192.76 o -13 1 1 23027.32 23119.39 315.28 o -11 1 1 82936.88 81893.96 633.77 o -9 1 1 138673.61 130657.52 742.22 o -7 1 1 78143.82 75082.09 450.29 o -5 1 1 17027.66 15901.25 138.61 o -3 1 1 28473.47 27112.47 168.31 o 3 1 1 47197.72 47757.43 505.79 o 5 1 1 30901.15 27987.23 251.53 o 7 1 1 1606.89 1270.18 35.71 o 9 1 1 81.63 88.00 41.37 o 11 1 1 1610.44 1533.91 67.84 o 13 1 1 11780.49 11135.73 282.73 o 15 1 1 279.87 231.03 87.71 o 17 1 1 1990.70 1531.83 172.33 o 19 1 1 2873.41 3073.25 367.91 o -20 2 1 0.42 122.47 96.93 o -18 2 1 263.91 316.95 82.99 o -16 2 1 8736.23 8682.35 194.75 o -14 2 1 57338.75 61650.97 814.59 o -12 2 1 26813.58 27839.64 285.26 o -10 2 1 16098.44 15351.06 188.72 o -8 2 1 25632.68 24894.64 205.05 o -6 2 1 105134.11 97129.82 666.74 o -4 2 1 178051.03 170237.42 820.68 o -2 2 1 7776.55 8972.50 72.38 o 0 2 1 44539.22 48823.04 271.37 o 2 2 1 11303.54 11985.81 101.49 o 4 2 1 631.58 710.04 60.91 o 6 2 1 28614.60 28346.17 233.77 o 8 2 1 97731.42 94326.60 701.33 o 10 2 1 49511.92 47659.97 388.28 o 12 2 1 4813.66 4468.27 123.22 o 14 2 1 35.57 73.72 67.86 o 16 2 1 4061.98 3906.52 199.41 o 18 2 1 3788.99 3377.30 343.38 o -19 3 1 291.08 345.55 100.94 o -17 3 1 1541.96 1482.62 95.90 o -15 3 1 7965.96 7620.98 155.71 o -13 3 1 8092.21 7645.16 143.96 o -11 3 1 703.73 928.89 55.21 o -9 3 1 91.39 99.79 38.20 o -7 3 1 8760.68 8218.59 121.10 o -5 3 1 49047.25 49277.21 306.88 o -3 3 1 24163.30 25764.33 205.67 o -1 3 1 7963.23 9379.87 92.52 o 1 3 1 11415.13 12812.10 113.16 o 3 3 1 139763.95 146397.16 866.73 o 5 3 1 71548.51 72002.63 481.45 o 7 3 1 34835.27 35281.00 323.90 o 9 3 1 16320.23 15979.34 221.92 o 11 3 1 18699.05 19082.83 251.70 o 13 3 1 35276.91 36527.93 502.85 o 15 3 1 8412.71 8342.99 163.72 o 17 3 1 3297.76 2932.71 188.36 o 19 3 1 810.21 533.32 141.90 o -18 4 1 1279.25 1334.63 111.28 o -16 4 1 6857.97 6655.67 162.32 o -14 4 1 14029.08 13834.19 282.15 o -12 4 1 16869.90 16614.67 256.48 o -10 4 1 20626.16 20568.38 232.97 o -8 4 1 24442.92 23109.27 219.77 o -6 4 1 45560.57 44294.45 316.01 o -4 4 1 28028.17 27069.65 207.62 o -2 4 1 31722.52 32292.25 223.78 o 0 4 1 2388.35 2697.04 71.27 o 2 4 1 3408.22 3429.55 64.71 o 4 4 1 6.17 8.20 40.30 o 6 4 1 917.08 862.50 46.61 o 8 4 1 8883.85 8822.45 149.07 o 10 4 1 3776.19 3441.07 91.33 o 12 4 1 886.59 923.55 55.25 o 14 4 1 2.25 19.84 26.56 o 16 4 1 77.32 260.18 54.15 o 18 4 1 39.42 171.56 136.08 o -19 5 1 1158.47 1279.66 150.71 o -17 5 1 2067.89 2007.98 156.84 o -15 5 1 156.66 117.77 43.51 o -13 5 1 1798.85 1922.94 89.55 o -11 5 1 25021.05 24539.63 385.52 o -9 5 1 45033.18 44800.96 399.66 o -7 5 1 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300.03 o 8 8 1 57078.05 60169.00 569.71 o 10 8 1 32573.47 33574.31 504.43 o 12 8 1 15729.06 16621.71 303.66 o 14 8 1 5618.01 6033.57 153.90 o 16 8 1 5673.36 5718.34 407.07 o -17 9 1 1521.79 1141.94 286.21 o -15 9 1 218.72 175.28 57.87 o -13 9 1 783.10 988.07 90.69 o -11 9 1 11812.18 11836.96 264.12 o -9 9 1 18393.33 18676.43 317.88 o -7 9 1 7883.48 7538.37 162.11 o -5 9 1 664.42 833.99 59.66 o -3 9 1 93.82 121.34 39.50 o -1 9 1 9888.77 9978.51 167.02 o 1 9 1 723.24 957.74 60.31 o 3 9 1 31740.63 33517.95 352.37 o 5 9 1 34331.73 36093.58 358.30 o 7 9 1 5363.41 5124.18 128.72 o 9 9 1 2415.77 2128.17 101.59 o 11 9 1 6182.25 5672.22 149.78 o 13 9 1 12494.83 12565.32 399.04 o 15 9 1 4228.07 4636.40 255.94 o -16 10 1 3549.29 3748.92 198.77 o -14 10 1 13439.97 13059.42 292.36 o -12 10 1 5682.76 5199.97 214.00 o -10 10 1 3078.74 2726.29 147.61 o -8 10 1 7516.00 7838.17 229.58 o -6 10 1 21644.88 21840.59 376.06 o -4 10 1 43461.99 48929.86 499.11 o -2 10 1 7717.24 7763.91 166.69 o 0 10 1 1690.60 2106.27 91.74 o 2 10 1 17198.33 18530.70 254.53 o 4 10 1 38706.43 42002.04 477.12 o 6 10 1 12959.13 13506.18 238.06 o 8 10 1 2979.62 3169.90 127.27 o 10 10 1 3995.05 3938.56 142.04 o 12 10 1 10737.49 11078.02 376.29 o 14 10 1 11681.89 12009.37 391.87 o 16 10 1 3029.63 3007.07 244.13 o -15 11 1 2252.78 2504.75 173.12 o -13 11 1 4706.97 5121.25 310.15 o -11 11 1 5553.65 5623.83 233.58 o -9 11 1 6011.38 6230.25 211.35 o -7 11 1 6348.50 6613.41 216.12 o -5 11 1 9003.21 8907.81 205.83 o -3 11 1 1788.13 1997.89 90.08 o -1 11 1 442.61 501.68 62.28 o 1 11 1 586.90 638.02 53.37 o 3 11 1 43.79 110.61 41.23 o 5 11 1 4279.12 4189.59 163.80 o 7 11 1 2412.41 2439.63 137.41 o 9 11 1 4404.34 4378.84 166.52 o 11 11 1 2899.96 2979.88 212.33 o 13 11 1 286.00 221.29 135.86 o 15 11 1 1350.70 1242.45 326.67 o -14 12 1 6212.90 6105.47 275.38 o -12 12 1 5110.84 5003.72 220.14 o -10 12 1 5388.99 5197.43 220.27 o -8 12 1 4956.66 5061.53 217.26 o -6 12 1 16964.17 17380.24 434.96 o -4 12 1 7644.96 7382.90 270.29 o -2 12 1 4708.26 4688.24 215.61 o 0 12 1 4852.83 4795.23 219.96 o 2 12 1 280.56 345.77 73.84 o 4 12 1 149.61 57.57 105.09 o 6 12 1 950.27 815.47 78.13 o 8 12 1 8359.70 8017.36 265.76 o 10 12 1 3283.80 3293.74 153.17 o 12 12 1 705.66 917.53 110.65 o 14 12 1 10.23 86.25 67.89 o -13 13 1 893.76 681.08 87.49 o -11 13 1 5570.45 5515.31 238.96 o -9 13 1 7139.64 6693.13 298.35 o -7 13 1 4807.09 4081.63 211.39 o -5 13 1 97.56 -24.80 117.95 o -3 13 1 1055.91 1289.18 131.05 o -1 13 1 10764.34 10564.49 321.15 o 1 13 1 6036.52 6191.16 234.70 o 3 13 1 503.56 438.30 72.56 o 5 13 1 492.99 282.67 94.76 o 7 13 1 1585.41 1478.66 120.76 o 9 13 1 2265.19 2388.51 167.38 o 11 13 1 440.43 561.84 212.98 o 13 13 1 29.12 120.72 70.13 o -12 14 1 7853.49 8292.57 382.55 o -10 14 1 11825.81 13551.00 451.68 o -8 14 1 12364.11 12982.17 381.87 o -6 14 1 8837.56 9838.35 419.06 o -4 14 1 4151.00 4709.06 223.62 o -2 14 1 11765.07 12504.22 414.65 o 0 14 1 13972.99 14773.35 410.17 o 2 14 1 3997.54 3749.32 194.42 o 4 14 1 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