#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019055.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_2019055_Fobs loop_ _publ_author_name 'Wu, Xiao-Liu' 'Zhang, Xiao-Min' 'Huang, Shu-Yun' 'Zhou, Wei-Na' 'Wang, Zhi-Chang' _publ_section_title ; A novel two-dimensional metal--organic supramolecular framework including \p--\p stacking and hydrogen-bond interactions ; _journal_coeditor_code SF3199 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 730 _journal_page_last 733 _journal_volume 69 _journal_year 2013 _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 98.059 _cell_angle_gamma 90.000 _cell_length_a 18.4160 _cell_length_b 9.2907 _cell_length_c 16.2290 _exptl_crystal_F_000 1740.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file sf3199Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 528.82 _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 1 0 0 184189.52 -13.38 13.38 o 2 0 0 194437.75 137948.88 8144.08 o 3 0 0 173798.09 138578.44 5579.51 o 4 0 0 77834.05 65982.38 2676.38 o 5 0 0 24815.43 25007.24 1045.13 o 6 0 0 615.29 523.37 88.06 o 7 0 0 3939.95 3795.21 231.53 o 8 0 0 27544.42 26775.92 931.98 o 9 0 0 71486.56 73313.12 2458.43 o 10 0 0 33284.57 32825.31 2041.48 o 11 0 0 90783.77 97548.71 3251.67 o 12 0 0 46230.52 49156.75 1469.76 o 13 0 0 30583.86 34213.89 1200.17 o 14 0 0 16626.34 17433.57 580.11 o 15 0 0 6080.62 6618.00 436.58 o 16 0 0 6545.78 7574.06 317.10 o 17 0 0 8784.95 9187.84 366.33 o 18 0 0 277.33 297.65 114.59 o 19 0 0 200.28 145.03 115.24 o 20 0 0 1809.60 1783.92 220.65 o 21 0 0 110.84 175.83 133.26 o 22 0 0 879.87 950.52 171.97 o 1 1 0 1178.64 1108.17 47.09 o 2 1 0 5488.26 5365.67 162.08 o 3 1 0 19886.27 20503.79 485.26 o 4 1 0 15392.73 15665.34 377.57 o 5 1 0 32701.24 33152.16 782.61 o 6 1 0 32355.83 30964.08 825.16 o 7 1 0 72174.81 67555.62 1600.11 o 8 1 0 74781.92 70184.24 1540.21 o 9 1 0 59127.46 57924.17 1280.86 o 10 1 0 71565.35 69312.69 1562.81 o 11 1 0 51575.16 53658.66 1199.44 o 12 1 0 30308.72 31132.31 721.97 o 13 1 0 27659.53 29027.76 680.26 o 14 1 0 8132.45 8748.21 252.56 o 15 1 0 3966.28 4267.27 158.74 o 16 1 0 329.98 341.05 72.96 o 17 1 0 8.79 -34.33 68.00 o 18 1 0 1021.25 1080.86 102.21 o 19 1 0 5751.94 6615.68 224.79 o 20 1 0 2856.01 3216.11 158.84 o 21 1 0 4546.54 4773.31 208.84 o 22 1 0 4172.51 4615.81 226.77 o 0 2 0 31669.81 31199.92 1265.70 o 1 2 0 279650.66 267853.41 7568.66 o 2 2 0 180318.31 182691.97 5173.60 o 3 2 0 119354.41 119000.24 3385.17 o 4 2 0 45707.87 45825.09 1314.68 o 5 2 0 21076.22 21676.32 565.72 o 6 2 0 6335.95 6642.51 264.52 o 7 2 0 306.97 247.89 38.83 o 8 2 0 10411.52 10070.80 251.35 o 9 2 0 17813.82 17435.08 411.49 o 10 2 0 20345.03 20085.27 474.28 o 11 2 0 20915.14 19953.43 588.56 o 12 2 0 17941.57 18520.05 453.77 o 13 2 0 11146.07 10882.98 295.58 o 14 2 0 8202.95 8290.46 256.23 o 15 2 0 6697.71 6902.79 280.63 o 16 2 0 6469.81 6641.57 277.78 o 17 2 0 1580.04 1784.44 113.50 o 18 2 0 7302.65 7732.29 478.71 o 19 2 0 3557.84 3795.41 196.65 o 20 2 0 778.93 935.72 126.80 o 21 2 0 3177.70 3289.96 241.32 o 22 2 0 1114.34 1265.83 149.71 o 1 3 0 4547.16 4831.56 156.42 o 2 3 0 1624.01 1871.44 78.63 o 3 3 0 875.68 842.52 48.44 o 4 3 0 3519.77 3573.42 127.59 o 5 3 0 4496.97 4606.08 144.74 o 6 3 0 22698.59 22997.88 609.76 o 7 3 0 4515.24 4382.86 138.46 o 8 3 0 19235.81 17739.47 409.62 o 9 3 0 23254.39 22824.27 857.88 o 10 3 0 27598.75 28027.03 694.23 o 11 3 0 35287.20 35552.63 858.54 o 12 3 0 29272.12 28641.71 714.04 o 13 3 0 19271.06 19229.38 508.55 o 14 3 0 22387.65 22348.79 983.86 o 15 3 0 5520.99 5398.19 238.71 o 16 3 0 3663.89 3269.19 274.57 o 17 3 0 335.55 227.91 100.37 o 18 3 0 312.56 114.20 102.54 o 19 3 0 57.88 152.29 104.36 o 20 3 0 1789.03 2197.86 200.35 o 21 3 0 1707.79 2116.95 206.76 o 0 4 0 8104.43 8219.44 378.32 o 1 4 0 15519.72 15546.70 464.35 o 2 4 0 14508.31 14899.52 443.19 o 3 4 0 17558.54 18115.54 541.63 o 4 4 0 15051.15 14549.08 394.72 o 5 4 0 10860.65 11093.00 309.76 o 6 4 0 6735.54 6684.30 205.86 o 7 4 0 4737.79 4834.05 171.37 o 8 4 0 4776.61 5126.86 150.79 o 9 4 0 3212.55 3369.82 190.46 o 10 4 0 248.51 168.63 52.41 o 11 4 0 894.32 878.31 82.17 o 12 4 0 389.35 433.92 74.50 o 13 4 0 1919.97 2027.30 121.98 o 14 4 0 4921.53 5433.69 246.07 o 15 4 0 7104.03 7464.19 294.54 o 16 4 0 5190.75 4836.16 234.09 o 17 4 0 8567.97 9132.92 687.39 o 18 4 0 4657.80 4727.69 277.28 o 19 4 0 6790.38 6946.75 351.28 o 20 4 0 6920.65 6982.04 355.62 o 21 4 0 4599.55 4843.84 276.92 o 1 5 0 1539.22 1693.62 115.11 o 2 5 0 91.76 100.58 42.60 o 3 5 0 771.00 943.33 101.93 o 4 5 0 970.15 920.78 58.66 o 5 5 0 5109.22 5212.25 170.84 o 6 5 0 1448.91 1353.86 141.15 o 7 5 0 9799.38 10527.67 349.49 o 8 5 0 8239.93 8226.09 259.63 o 9 5 0 12045.93 11736.11 349.90 o 10 5 0 10077.73 9800.02 352.53 o 11 5 0 10047.86 9479.26 322.33 o 12 5 0 12485.54 11883.23 377.34 o 13 5 0 13460.61 12888.89 618.06 o 14 5 0 4258.65 4239.66 211.90 o 15 5 0 7135.53 6997.01 285.92 o 16 5 0 1649.42 1229.50 167.11 o 17 5 0 1685.15 1441.23 169.48 o 18 5 0 12.00 126.02 133.24 o 19 5 0 536.56 371.23 158.16 o 20 5 0 194.16 136.32 143.39 o 0 6 0 1685.74 1432.85 129.12 o 1 6 0 3307.12 3918.52 249.40 o 2 6 0 3230.56 3593.65 156.80 o 3 6 0 2326.73 2397.64 145.26 o 4 6 0 8424.29 8381.69 316.77 o 5 6 0 6433.15 6365.99 232.24 o 6 6 0 5943.29 6020.24 229.54 o 7 6 0 7231.13 6950.44 301.90 o 8 6 0 8265.81 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2531.81 204.51 o 4 8 0 3189.13 3670.91 270.57 o 5 8 0 6321.21 6322.16 300.44 o 6 8 0 3492.60 3322.97 215.32 o 7 8 0 1771.74 1755.24 163.51 o 8 8 0 1177.14 1292.36 165.41 o 9 8 0 67.17 -16.26 109.77 o 10 8 0 88.98 4.39 95.63 o 11 8 0 155.21 270.68 112.63 o 12 8 0 1806.95 2416.65 182.64 o 13 8 0 2138.53 2238.70 202.24 o 14 8 0 2815.17 3207.04 227.15 o 15 8 0 3784.82 3738.90 236.44 o 16 8 0 2106.93 2245.94 195.76 o 1 9 0 2318.40 2339.49 290.96 o 2 9 0 7824.90 7602.51 411.25 o 3 9 0 3795.28 4350.55 352.91 o 4 9 0 10907.09 11482.71 800.20 o 5 9 0 11574.67 12056.29 580.47 o 6 9 0 10154.04 10909.26 532.13 o 7 9 0 9596.04 9164.84 499.77 o 8 9 0 5766.04 6084.22 554.32 o 9 9 0 3452.40 3675.54 260.97 o 10 9 0 2658.77 2364.34 187.55 o 11 9 0 726.98 982.69 149.14 o 12 9 0 338.93 71.82 135.00 o 13 9 0 44.09 -77.86 132.93 o 0 10 0 6427.34 7552.16 598.56 o 1 10 0 1648.85 1588.24 201.11 o 2 10 0 1075.37 1313.22 192.64 o 3 10 0 3054.03 2877.05 261.98 o 4 10 0 1584.66 1676.00 213.64 o 5 10 0 301.17 342.79 161.24 o 6 10 0 1523.41 1775.58 305.40 o 7 10 0 48.98 148.52 155.16 o 8 10 0 218.94 179.27 170.52 o 9 10 0 0.65 -145.45 170.05 o 10 10 0 37.36 -56.41 138.96 o 1 11 0 13.77 137.86 190.95 o 2 11 0 356.84 422.18 200.67 o 3 11 0 1500.91 1514.01 237.18 o 4 11 0 2027.38 2559.17 271.73 o 5 11 0 2717.80 2723.59 287.43 o 6 11 0 1189.19 1424.30 319.62 o -22 1 1 66.74 27.63 110.99 o -21 1 1 961.95 646.29 121.22 o -20 1 1 703.11 721.49 101.18 o -19 1 1 189.57 89.04 81.31 o -18 1 1 0.49 36.78 72.39 o -17 1 1 17.02 4.18 69.84 o -16 1 1 2262.72 2531.49 135.51 o -15 1 1 108.03 156.74 67.83 o -14 1 1 639.91 667.54 77.43 o -13 1 1 3108.86 3307.55 138.39 o -12 1 1 2419.93 2539.90 184.42 o -11 1 1 1560.00 1622.08 97.40 o -10 1 1 15097.75 15287.96 442.08 o -9 1 1 361.64 387.32 96.35 o -8 1 1 114.02 147.10 42.98 o -7 1 1 216.09 218.20 41.69 o -6 1 1 47.81 29.82 27.91 o -5 1 1 1064.26 1163.17 77.35 o -4 1 1 1764.85 1733.88 77.28 o -3 1 1 5580.69 5706.14 176.71 o -2 1 1 4834.98 4698.77 142.89 o -1 1 1 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