#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014763.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_2014763_Fobs loop_ _publ_author_name 'Guo, Guang-Sheng' 'Wei, Yong-Ge' 'Li, Jing' 'Wang, Ying' 'Guo, Hong-You' _publ_section_title ; A new layered zinc phosphate templated by protonated isonicotinate, [Zn~2~(C~6~H~5~NO~2~)~2~(HPO~4~)~2~] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m87 _journal_page_last m89 _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 97.459 _cell_angle_gamma 90.000 _cell_length_a 20.5602 _cell_length_b 8.5138 _cell_length_c 10.3872 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.6441 _[local]_cod_data_source_file ta1477Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.05 _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 67557.41 63989.97 2366.59 o 3 0 0 144.06 147.31 17.16 o 4 0 0 6751.47 8136.82 177.35 o 5 0 0 445.43 458.57 24.27 o 6 0 0 665.37 485.64 16.53 o 7 0 0 175.49 187.02 10.64 o 8 0 0 52444.11 57918.73 1240.02 o 9 0 0 128.15 157.47 11.76 o 10 0 0 10172.93 11291.86 250.56 o 11 0 0 616.81 653.02 24.15 o 12 0 0 1775.88 2086.95 56.47 o 13 0 0 727.59 769.41 28.10 o 14 0 0 447.05 391.92 35.41 o 15 0 0 60.04 53.60 10.82 o 16 0 0 1555.36 1692.73 51.12 o 17 0 0 20.20 47.13 16.79 o 18 0 0 427.05 409.72 23.08 o 19 0 0 266.65 297.33 20.61 o 20 0 0 1437.36 1455.15 60.99 o 21 0 0 702.02 654.26 59.15 o 22 0 0 8682.21 8279.78 351.23 o 23 0 0 2.93 73.02 30.67 o 24 0 0 9588.40 10011.10 420.60 o 25 0 0 58.73 177.44 43.81 o 26 0 0 537.93 525.02 63.53 o 27 0 0 329.19 344.66 57.69 o 28 0 0 191.35 162.11 48.19 o 29 0 0 294.33 350.50 60.61 o 30 0 0 136.55 84.70 39.43 o 31 0 0 57.14 94.93 42.35 o 1 1 0 174.13 206.62 7.05 o 2 1 0 13606.80 15984.95 343.73 o 3 1 0 1331.85 1479.76 30.91 o 4 1 0 46968.49 48855.23 904.72 o 5 1 0 1065.64 1090.28 22.08 o 6 1 0 50835.02 54524.00 824.16 o 7 1 0 74.08 99.78 7.24 o 8 1 0 21493.68 24073.65 367.66 o 9 1 0 130.36 106.11 6.71 o 10 1 0 3052.48 3209.21 61.11 o 11 1 0 3181.23 3217.43 56.15 o 12 1 0 310.87 276.80 11.22 o 13 1 0 2607.38 2669.20 49.26 o 14 1 0 301.65 320.77 24.83 o 15 1 0 132.78 149.56 10.65 o 16 1 0 4754.91 4703.97 82.00 o 17 1 0 25.73 37.69 7.75 o 18 1 0 5621.52 5500.98 95.50 o 19 1 0 134.91 191.75 16.40 o 20 1 0 4205.36 4232.18 96.72 o 21 1 0 143.74 167.75 17.14 o 22 1 0 1141.17 1104.88 54.54 o 23 1 0 64.51 67.84 30.62 o 24 1 0 683.01 771.72 48.27 o 25 1 0 94.05 76.67 23.75 o 26 1 0 525.55 468.17 42.30 o 27 1 0 194.23 171.11 32.71 o 28 1 0 2239.51 2409.08 103.20 o 29 1 0 7.10 6.57 32.86 o 30 1 0 1723.23 1775.86 124.86 o 31 1 0 212.53 206.65 54.77 o 0 2 0 243.56 268.88 12.64 o 1 2 0 550.25 531.50 14.19 o 2 2 0 3652.00 4093.35 79.39 o 3 2 0 436.15 487.81 14.33 o 4 2 0 4316.25 4763.82 93.63 o 5 2 0 11088.35 11988.51 227.35 o 6 2 0 978.11 1033.32 25.94 o 7 2 0 10934.90 11036.98 245.22 o 8 2 0 1189.40 1279.86 27.12 o 9 2 0 16495.23 17155.49 264.34 o 10 2 0 1322.30 1358.33 27.09 o 11 2 0 1007.42 960.69 21.61 o 12 2 0 2.50 3.43 4.70 o 13 2 0 2815.95 2868.49 52.24 o 14 2 0 1177.89 1040.37 24.84 o 15 2 0 7211.74 7341.17 121.34 o 16 2 0 688.60 631.35 23.83 o 17 2 0 8460.00 8659.02 176.97 o 18 2 0 10.42 21.15 10.44 o 19 2 0 2738.41 2707.65 68.24 o 20 2 0 81.14 105.03 14.83 o 21 2 0 11.81 27.78 11.82 o 22 2 0 1307.16 1239.20 41.84 o 23 2 0 483.90 503.56 31.70 o 24 2 0 291.52 301.25 27.87 o 25 2 0 72.66 50.07 17.74 o 26 2 0 243.64 259.22 52.57 o 27 2 0 22.88 48.92 37.97 o 28 2 0 7.06 67.91 35.78 o 29 2 0 151.33 203.73 51.11 o 30 2 0 110.16 165.03 48.92 o 1 3 0 25486.90 27157.46 506.21 o 2 3 0 26.83 47.15 5.07 o 3 3 0 18566.63 19894.99 333.41 o 4 3 0 15.42 32.60 4.62 o 5 3 0 4079.95 4130.58 74.33 o 6 3 0 3794.27 3817.90 78.98 o 7 3 0 166.41 168.63 14.11 o 8 3 0 350.53 316.91 13.74 o 9 3 0 10357.56 10722.47 208.60 o 10 3 0 1964.31 2150.02 50.50 o 11 3 0 31120.76 31608.32 531.09 o 12 3 0 958.96 1021.76 26.84 o 13 3 0 18978.59 19469.62 332.84 o 14 3 0 2010.79 1948.11 44.12 o 15 3 0 2286.80 2222.41 49.55 o 16 3 0 1596.24 1558.19 63.68 o 17 3 0 611.79 622.21 26.41 o 18 3 0 14.20 1.36 9.45 o 19 3 0 1014.89 988.03 35.48 o 20 3 0 178.63 181.75 20.45 o 21 3 0 2335.05 2394.02 65.01 o 22 3 0 675.65 672.38 30.80 o 23 3 0 158.52 204.00 24.85 o 24 3 0 4.89 22.45 20.27 o 25 3 0 25.97 13.18 21.61 o 26 3 0 11.56 -2.39 21.05 o 27 3 0 35.34 82.67 61.34 o 28 3 0 412.78 346.85 64.26 o 29 3 0 14.19 1.46 32.86 o 30 3 0 481.95 544.73 75.94 o 0 4 0 16025.56 17405.67 465.47 o 1 4 0 1821.44 1988.21 44.89 o 2 4 0 7.15 21.18 5.58 o 3 4 0 215.33 271.03 15.71 o 4 4 0 137.83 183.19 9.12 o 5 4 0 3149.16 3333.55 62.61 o 6 4 0 816.83 876.75 21.24 o 7 4 0 8407.75 8953.92 176.38 o 8 4 0 249.03 211.03 13.11 o 9 4 0 10374.96 10646.52 209.04 o 10 4 0 28.43 47.80 9.27 o 11 4 0 577.11 510.17 25.82 o 12 4 0 189.85 214.84 12.38 o 13 4 0 4.94 7.13 7.94 o 14 4 0 3.19 14.00 9.00 o 15 4 0 548.57 574.35 24.94 o 16 4 0 5.93 8.43 9.29 o 17 4 0 1147.64 1180.86 38.77 o 18 4 0 259.21 276.36 34.68 o 19 4 0 705.16 712.86 66.99 o 20 4 0 76.08 70.84 17.44 o 21 4 0 1262.84 1227.48 51.19 o 22 4 0 172.97 187.16 23.86 o 23 4 0 248.76 284.00 29.06 o 24 4 0 756.79 721.01 66.16 o 25 4 0 504.23 465.71 44.48 o 26 4 0 1.65 3.44 22.24 o 27 4 0 105.61 127.95 30.45 o 28 4 0 105.05 94.91 31.48 o 29 4 0 74.43 109.53 51.84 o 1 5 0 3.13 4.31 13.37 o 2 5 0 185.85 170.34 11.63 o 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0 283.38 316.70 18.47 o 9 6 0 7182.67 7311.25 178.44 o 10 6 0 215.89 224.11 18.85 o 11 6 0 514.38 489.04 22.94 o 12 6 0 127.85 151.26 20.14 o 13 6 0 1979.21 1796.09 61.69 o 14 6 0 0.54 2.54 12.55 o 15 6 0 5126.44 4992.17 150.48 o 16 6 0 3.00 15.20 14.00 o 17 6 0 1846.11 1765.34 70.32 o 18 6 0 36.46 40.15 20.48 o 19 6 0 923.73 869.61 44.47 o 20 6 0 6.37 16.58 16.52 o 21 6 0 80.82 96.76 22.35 o 22 6 0 301.16 340.20 33.27 o 23 6 0 693.48 705.49 56.60 o 24 6 0 326.69 364.30 35.22 o 25 6 0 409.32 446.26 37.19 o 26 6 0 177.69 162.75 28.11 o 27 6 0 146.76 154.90 91.28 o 1 7 0 2546.66 2492.76 60.49 o 2 7 0 4.57 15.57 8.91 o 3 7 0 2001.33 2003.18 51.39 o 4 7 0 89.94 88.69 14.88 o 5 7 0 389.69 433.97 25.35 o 6 7 0 404.22 379.65 23.87 o 7 7 0 32.06 45.66 13.01 o 8 7 0 918.79 777.70 34.44 o 9 7 0 1917.28 1954.42 53.48 o 10 7 0 353.50 359.68 21.23 o 11 7 0 3052.83 2946.60 88.49 o 12 7 0 1310.54 1395.21 114.68 o 13 7 0 1871.16 1936.81 101.82 o 14 7 0 2.08 -6.68 14.31 o 15 7 0 932.41 878.97 94.10 o 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o 24 8 0 538.38 491.73 39.43 o 1 9 0 78.09 137.63 19.52 o 2 9 0 4187.57 4589.19 150.48 o 3 9 0 2.71 18.37 18.96 o 4 9 0 6072.75 6353.93 167.39 o 5 9 0 0.12 24.63 14.59 o 6 9 0 3298.91 3423.53 99.03 o 7 9 0 15.68 25.65 15.17 o 8 9 0 194.37 225.60 33.82 o 9 9 0 3.90 3.69 18.28 o 10 9 0 582.27 555.14 62.43 o 11 9 0 70.93 83.96 24.94 o 12 9 0 1984.86 1978.99 121.58 o 13 9 0 1.59 -10.67 19.44 o 14 9 0 156.24 204.74 56.96 o 15 9 0 279.91 312.41 41.96 o 16 9 0 40.92 42.75 26.48 o 17 9 0 26.36 32.02 25.01 o 18 9 0 691.49 674.67 74.12 o 19 9 0 4.79 5.66 20.58 o 20 9 0 1185.42 1202.18 75.06 o 21 9 0 22.28 42.66 24.53 o 22 9 0 276.80 387.74 68.64 o 0 10 0 3200.49 3409.32 173.79 o 1 10 0 206.01 188.68 28.79 o 2 10 0 1132.62 1349.67 65.57 o 3 10 0 15.43 23.84 23.12 o 4 10 0 148.64 164.96 23.47 o 5 10 0 56.32 70.28 25.86 o 6 10 0 76.17 58.62 22.08 o 7 10 0 98.04 100.00 27.07 o 8 10 0 442.96 475.41 43.57 o 9 10 0 54.14 56.80 25.80 o 10 10 0 203.14 216.19 36.18 o 11 10 0 49.93 46.73 37.61 o 12 10 0 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42.72 o 12 12 0 1.57 54.04 42.35 o 1 13 0 34.31 10.22 34.32 o 2 13 0 7.96 -29.94 29.94 o 3 13 0 0.18 0.73 37.97 o 4 13 0 11.22 5.84 33.59 o -31 1 1 218.37 270.18 61.34 o -30 1 1 225.02 279.14 40.75 o -29 1 1 123.00 81.72 27.87 o -28 1 1 99.98 101.15 27.31 o -27 1 1 59.39 129.52 29.66 o -26 1 1 1.48 -5.84 19.62 o -25 1 1 88.27 117.99 36.15 o -24 1 1 69.02 95.16 24.77 o -23 1 1 2699.31 2536.35 98.87 o -22 1 1 470.65 429.90 28.49 o -21 1 1 2741.60 2614.95 134.44 o -20 1 1 46.38 48.32 15.03 o -19 1 1 89.76 106.58 14.12 o -18 1 1 1.62 11.58 9.56 o -17 1 1 2567.28 2724.37 86.16 o -16 1 1 3.77 5.39 6.20 o -15 1 1 12697.39 13248.74 209.39 o -14 1 1 663.19 659.65 18.29 o -13 1 1 11389.70 11892.65 187.39 o -12 1 1 86.08 108.26 7.78 o -11 1 1 3992.27 3868.69 65.38 o -10 1 1 151.13 154.58 8.27 o -9 1 1 23692.72 27748.41 463.44 o -8 1 1 4491.92 4936.98 87.01 o -7 1 1 11011.25 11769.88 198.73 o -6 1 1 8149.86 8767.08 166.83 o -5 1 1 273.62 309.89 9.85 o -4 1 1 9870.74 10573.21 230.32 o -3 1 1 280.44 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