#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:53:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181200 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227975.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227975_Fobs loop_ _publ_author_name 'Yang, Ya-Qing' 'Chen, Xiao-Ye' 'Huo, Shu-Min' 'Ma, Yan-Ru' 'Zeng, Rong-Hua' _publ_section_title ; catena-Poly[silver(I)-\m-acridine-9-carboxylato-\k^3^N:O,O'] ; _journal_coeditor_code RZ2505 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1482 _journal_volume 66 _journal_year 2010 _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 111.494 _cell_angle_gamma 90.000 _cell_length_a 7.5622 _cell_length_b 9.2210 _cell_length_c 16.4451 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8111 _cod_data_source_file rz2505Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.37 _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 1.74 -5.17 3.44 o 2 0 0 22173.36 22804.21 279.17 o 3 0 0 88.39 106.85 8.77 o 4 0 0 5010.16 4955.33 88.23 o 5 0 0 178.19 180.60 14.96 o 6 0 0 599.81 639.69 39.20 o 7 0 0 32.03 44.37 17.32 o 8 0 0 1736.79 1797.71 77.39 o 1 1 0 4960.95 4651.65 63.71 o 2 1 0 87.36 80.34 5.35 o 3 1 0 3447.61 3365.12 45.72 o 4 1 0 307.82 314.89 12.99 o 5 1 0 1204.10 1179.34 27.81 o 6 1 0 33.03 42.39 8.27 o 7 1 0 66.93 62.55 37.23 o 8 1 0 70.28 39.57 19.15 o 0 2 0 1236.13 1257.86 23.46 o 1 2 0 3.52 -0.98 3.94 o 2 2 0 86.82 78.48 5.69 o 3 2 0 11.73 19.41 4.34 o 4 2 0 3222.50 3577.10 52.07 o 5 2 0 4.95 5.05 4.89 o 6 2 0 8.17 6.76 6.00 o 7 2 0 2.79 8.47 7.49 o 8 2 0 13.90 -4.54 9.54 o 1 3 0 5163.82 4983.81 59.04 o 2 3 0 72.91 71.88 6.65 o 3 3 0 3969.19 4024.54 54.51 o 4 3 0 21.37 24.66 6.18 o 5 3 0 1277.97 1279.51 30.30 o 6 3 0 14.56 3.36 6.13 o 7 3 0 175.59 154.26 14.78 o 8 3 0 23.78 22.96 16.91 o 0 4 0 72749.78 75364.84 1114.51 o 1 4 0 19.87 18.09 5.00 o 2 4 0 16407.27 16449.94 175.26 o 3 4 0 76.80 86.64 7.93 o 4 4 0 5504.85 5628.68 75.89 o 5 4 0 163.31 144.57 14.97 o 6 4 0 398.15 382.80 19.57 o 7 4 0 35.44 31.45 11.30 o 8 4 0 465.90 398.01 30.39 o 1 5 0 5086.75 4738.77 53.20 o 2 5 0 43.42 46.04 6.66 o 3 5 0 3184.58 3116.39 49.02 o 4 5 0 376.30 409.86 17.65 o 5 5 0 1086.02 1121.51 30.04 o 6 5 0 40.99 49.40 10.32 o 7 5 0 47.71 54.78 15.15 o 0 6 0 345.56 415.48 40.52 o 1 6 0 2.48 11.31 4.32 o 2 6 0 0.68 11.17 5.78 o 3 6 0 35.29 29.58 7.32 o 4 6 0 3514.53 3629.44 59.30 o 5 6 0 0.74 0.98 8.14 o 6 6 0 0.11 10.86 10.22 o 7 6 0 5.91 8.07 12.84 o 1 7 0 2257.14 2260.19 35.47 o 2 7 0 0.72 0.05 4.39 o 3 7 0 2660.31 2669.02 64.15 o 4 7 0 17.85 29.07 11.51 o 5 7 0 1241.58 1342.29 47.63 o 6 7 0 5.56 -4.07 11.45 o 0 8 0 5617.78 6451.91 107.25 o 1 8 0 2.28 3.82 5.53 o 2 8 0 4859.24 5005.95 80.90 o 3 8 0 19.22 18.92 9.27 o 4 8 0 3675.94 3586.56 84.00 o 5 8 0 141.84 133.01 20.35 o 6 8 0 140.29 210.31 26.33 o 1 9 0 4246.93 4138.60 90.27 o 2 9 0 65.27 81.56 16.42 o 3 9 0 1854.50 1770.22 42.79 o 4 9 0 115.87 118.78 29.31 o 5 9 0 544.58 527.25 36.88 o 0 10 0 244.28 186.79 29.88 o 1 10 0 13.16 25.71 11.89 o 2 10 0 14.51 24.42 12.37 o 3 10 0 12.77 13.87 11.92 o 4 10 0 345.56 402.67 33.75 o 1 11 0 811.18 818.71 40.77 o 2 11 0 3.09 -0.47 11.88 o -8 1 1 8.52 18.82 11.12 o -7 1 1 44.77 53.06 12.11 o -6 1 1 118.65 116.76 11.45 o -5 1 1 138.90 131.00 10.48 o -4 1 1 2609.98 2553.84 55.12 o -3 1 1 225.76 232.16 9.56 o -2 1 1 23932.91 24973.84 250.52 o -1 1 1 71.39 76.48 4.54 o 0 1 1 1218.43 1233.66 44.82 o 1 1 1 11.93 17.64 2.15 o 2 1 1 10227.25 10556.85 96.86 o 3 1 1 3.78 2.68 2.78 o 4 1 1 5597.07 5730.86 63.78 o 5 1 1 34.68 25.06 6.63 o 6 1 1 718.19 693.06 23.57 o 7 1 1 36.64 45.77 10.03 o 8 1 1 416.02 419.78 29.24 o -8 2 1 8.92 6.48 10.67 o -7 2 1 263.37 222.05 16.19 o -6 2 1 110.81 96.69 10.93 o -5 2 1 1766.97 1774.30 39.61 o -4 2 1 126.91 130.31 9.12 o -3 2 1 7673.41 7515.59 86.82 o -2 2 1 1000.76 990.21 17.85 o -1 2 1 10416.92 9666.40 114.32 o 0 2 1 236.49 225.61 8.08 o 1 2 1 7537.31 6963.62 76.31 o 2 2 1 32.23 32.63 4.55 o 3 2 1 4034.07 3703.10 50.49 o 4 2 1 152.07 151.50 13.81 o 5 2 1 1435.96 1503.41 52.09 o 6 2 1 47.64 48.83 9.07 o 7 2 1 319.85 327.97 19.56 o 8 2 1 5.56 -3.04 8.75 o -8 3 1 1.47 -2.33 10.32 o -7 3 1 28.39 64.59 10.72 o -6 3 1 303.12 310.48 17.19 o -5 3 1 118.23 116.08 10.56 o -4 3 1 518.42 479.30 16.61 o -3 3 1 121.33 149.12 10.20 o -2 3 1 10895.63 11060.56 119.24 o -1 3 1 36.60 68.78 9.83 o 0 3 1 7299.08 7322.75 78.29 o 1 3 1 18.11 27.56 4.06 o 2 3 1 13515.14 13762.74 238.80 o 3 3 1 10.92 19.62 6.29 o 4 3 1 234.71 196.73 11.85 o 5 3 1 11.76 17.39 6.30 o 6 3 1 457.47 447.82 19.61 o 7 3 1 28.17 24.70 9.26 o 8 3 1 6.27 13.24 10.37 o -8 4 1 5.41 -2.03 13.77 o -7 4 1 13.35 12.47 8.49 o -6 4 1 16.88 11.91 7.06 o -5 4 1 17.91 12.75 7.48 o -4 4 1 9.55 7.95 5.26 o -3 4 1 0.20 -3.14 3.53 o -2 4 1 0.47 3.84 4.73 o -1 4 1 599.79 626.92 13.39 o 0 4 1 166.83 165.77 7.28 o 1 4 1 124.05 116.14 8.87 o 2 4 1 43.27 52.60 6.35 o 3 4 1 83.76 77.44 7.98 o 4 4 1 0.04 -1.86 4.40 o 5 4 1 18.45 19.37 7.39 o 6 4 1 14.16 16.17 7.55 o 7 4 1 0.84 12.09 8.58 o -7 5 1 51.04 36.37 13.04 o -6 5 1 71.38 76.39 14.81 o -5 5 1 64.77 87.35 10.55 o -4 5 1 1919.77 2045.85 38.82 o -3 5 1 151.40 159.77 10.40 o -2 5 1 7041.19 7101.15 91.02 o -1 5 1 30.84 46.05 4.98 o 0 5 1 5779.04 5385.90 58.07 o 1 5 1 5.73 15.81 4.93 o 2 5 1 5000.71 5070.83 67.90 o 3 5 1 0.05 9.99 5.50 o 4 5 1 3748.66 3929.10 61.51 o 5 5 1 44.55 41.67 9.04 o 6 5 1 224.09 229.13 17.14 o 7 5 1 23.62 20.57 28.92 o -7 6 1 178.60 146.90 21.33 o -6 6 1 170.18 150.80 19.52 o -5 6 1 446.67 479.52 27.54 o -4 6 1 1.62 1.49 10.13 o -3 6 1 4653.15 4491.84 85.22 o -2 6 1 345.22 360.78 19.81 o -1 6 1 8175.83 8108.02 84.36 o 0 6 1 227.38 231.35 10.16 o 1 6 1 6708.14 6666.55 72.74 o 2 6 1 3.77 7.99 5.67 o 3 6 1 1834.89 1860.94 49.08 o 4 6 1 217.66 199.31 20.36 o 5 6 1 1005.67 1109.54 32.17 o 6 6 1 1.49 -13.00 8.67 o 7 6 1 212.36 242.49 47.71 o -6 7 1 194.82 182.50 30.74 o -5 7 1 44.32 61.48 15.01 o -4 7 1 121.27 99.42 15.52 o -3 7 1 87.58 106.81 11.24 o -2 7 1 2864.19 2856.72 50.15 o -1 7 1 20.52 19.78 5.44 o 0 7 1 5220.14 5411.22 63.86 o 1 7 1 6.77 3.71 4.34 o 2 7 1 4918.96 5039.82 62.45 o 3 7 1 34.05 49.33 9.46 o 4 7 1 27.52 6.48 14.28 o 5 7 1 1.22 1.39 9.67 o 6 7 1 183.87 152.33 46.29 o -6 8 1 0.90 -3.78 13.08 o -5 8 1 28.47 29.54 13.34 o -4 8 1 90.99 78.95 17.88 o -3 8 1 6.21 4.72 6.11 o -2 8 1 21.98 25.03 7.30 o -1 8 1 15.06 13.60 6.36 o 0 8 1 11.93 10.19 6.50 o 1 8 1 120.00 120.95 9.81 o 2 8 1 11.37 13.07 6.63 o 3 8 1 329.37 312.10 24.95 o 4 8 1 23.97 29.36 18.28 o 5 8 1 0.72 -13.74 27.00 o -5 9 1 13.35 27.36 10.89 o -4 9 1 553.89 554.54 43.09 o -3 9 1 33.79 34.75 9.31 o -2 9 1 1436.79 1422.59 62.29 o -1 9 1 29.33 40.84 9.26 o 0 9 1 4622.73 4692.44 97.17 o 1 9 1 0.12 2.41 9.13 o 2 9 1 1980.16 1895.09 84.68 o 3 9 1 0.82 9.80 9.03 o 4 9 1 619.13 658.20 30.88 o 5 9 1 18.73 34.22 19.40 o -4 10 1 17.46 24.52 14.01 o -3 10 1 2153.61 2120.64 65.64 o -2 10 1 191.74 171.08 21.24 o -1 10 1 2620.84 2805.50 74.62 o 0 10 1 1.51 13.98 9.53 o 1 10 1 3587.13 3456.84 83.79 o 2 10 1 1.47 -2.39 9.42 o 3 10 1 1178.22 1079.77 46.66 o -2 11 1 1080.55 1057.95 47.54 o -1 11 1 5.41 18.20 11.80 o 0 11 1 1505.46 1570.07 68.63 o 1 11 1 0.54 6.68 14.38 o -8 0 2 9.79 11.75 15.60 o -7 0 2 111.70 113.05 23.10 o -6 0 2 467.46 467.28 33.23 o -5 0 2 544.85 466.06 30.39 o -4 0 2 7829.56 7842.16 165.52 o -3 0 2 926.57 914.50 34.04 o -2 0 2 69795.91 72561.41 1256.28 o -1 0 2 340.60 273.91 13.47 o 1 0 2 95.57 61.99 8.05 o 2 0 2 46095.01 46879.75 562.79 o 3 0 2 4.14 -6.36 4.24 o 4 0 2 9050.90 9162.40 132.14 o 5 0 2 16.97 11.57 7.82 o 6 0 2 1336.18 1293.65 40.24 o 7 0 2 0.73 27.15 15.70 o 8 0 2 448.31 475.08 44.17 o -8 1 2 23.11 26.67 11.75 o -7 1 2 127.92 108.14 23.96 o -6 1 2 135.14 159.54 15.90 o -5 1 2 1320.18 1297.88 44.67 o -4 1 2 357.90 378.61 10.18 o -3 1 2 5267.11 5026.58 61.12 o -2 1 2 1850.95 1894.11 21.48 o -1 1 2 5411.82 5167.00 55.16 o 0 1 2 304.17 300.83 5.48 o 1 1 2 4517.01 4094.60 35.46 o 2 1 2 0.50 1.52 2.30 o 3 1 2 2555.21 2451.12 32.27 o 4 1 2 23.94 27.62 4.98 o 5 1 2 695.83 703.07 18.89 o 6 1 2 19.55 7.94 6.56 o 7 1 2 49.30 59.49 11.02 o 8 1 2 22.05 23.61 22.89 o -8 2 2 23.86 10.69 10.82 o -7 2 2 0.71 -6.06 7.23 o -6 2 2 509.59 598.67 39.49 o -5 2 2 24.44 22.43 6.28 o -4 2 2 2.13 3.92 3.00 o -3 2 2 8.77 28.22 3.45 o -2 2 2 21.71 25.73 2.95 o -1 2 2 16.47 10.74 6.39 o 0 2 2 376.00 379.01 9.93 o 1 2 2 0.75 -0.93 3.55 o 2 2 2 351.80 419.33 12.22 o 3 2 2 16.06 24.63 4.96 o 4 2 2 48.06 85.22 16.32 o 5 2 2 0.31 -0.10 5.22 o 6 2 2 55.89 42.70 8.93 o 7 2 2 1.74 1.79 6.94 o 8 2 2 0.00 -4.71 8.68 o -8 3 2 7.12 1.45 9.87 o -7 3 2 175.05 189.45 15.48 o -6 3 2 0.15 0.26 5.45 o -5 3 2 2039.55 2060.95 69.29 o -4 3 2 228.61 226.18 16.05 o -3 3 2 4855.86 4837.27 50.81 o -2 3 2 204.38 204.56 9.87 o -1 3 2 8405.78 7983.88 75.91 o 0 3 2 470.81 483.72 12.81 o 1 3 2 3514.94 3334.59 43.97 o 2 3 2 8.51 12.92 3.90 o 3 3 2 2958.87 2943.46 77.19 o 4 3 2 2.90 -1.51 4.90 o 5 3 2 685.01 673.68 23.34 o 6 3 2 6.31 22.24 8.10 o 7 3 2 184.93 188.56 16.32 o -8 4 2 31.53 5.45 12.99 o -7 4 2 101.28 106.49 16.87 o -6 4 2 700.77 720.55 26.40 o -5 4 2 494.16 496.42 18.67 o -4 4 2 3642.23 3714.01 54.32 o -3 4 2 634.21 634.08 17.14 o -2 4 2 22066.73 23092.38 237.65 o -1 4 2 265.01 285.91 12.79 o 0 4 2 28056.57 29168.26 297.93 o 1 4 2 82.55 77.02 9.59 o 2 4 2 21579.56 22019.06 231.06 o 3 4 2 0.10 4.84 4.75 o 4 4 2 5318.55 5517.62 87.43 o 5 4 2 10.49 3.38 6.44 o 6 4 2 907.20 870.48 28.32 o 7 4 2 2.67 13.98 8.71 o -8 5 2 39.91 37.54 17.11 o -7 5 2 71.67 62.36 14.44 o -6 5 2 123.86 93.07 15.21 o -5 5 2 1094.68 1126.48 38.14 o -4 5 2 351.14 390.05 37.43 o -3 5 2 3151.93 3141.66 54.40 o -2 5 2 1222.93 1294.04 22.07 o -1 5 2 4162.11 3769.51 51.14 o 0 5 2 128.92 125.24 6.91 o 1 5 2 5103.60 4826.60 64.82 o 2 5 2 37.30 47.68 10.56 o 3 5 2 3551.99 3436.73 54.17 o 4 5 2 0.97 1.08 5.20 o 5 5 2 614.92 666.16 24.10 o 6 5 2 21.68 12.99 9.15 o 7 5 2 15.02 23.27 10.85 o -7 6 2 0.23 -7.32 9.45 o -6 6 2 979.76 958.35 39.24 o -5 6 2 61.35 46.56 13.93 o -4 6 2 50.15 41.49 10.94 o -3 6 2 7.43 28.67 9.26 o -2 6 2 83.88 84.99 13.16 o -1 6 2 3.90 20.99 4.79 o 0 6 2 196.92 230.68 10.25 o 1 6 2 0.18 17.17 4.49 o 2 6 2 355.62 392.23 26.38 o 3 6 2 17.22 18.18 6.81 o 4 6 2 181.11 175.08 14.49 o 5 6 2 0.35 1.91 10.84 o 6 6 2 109.22 113.96 21.07 o -7 7 2 147.63 153.59 23.83 o -6 7 2 81.20 76.67 17.47 o -5 7 2 2219.22 2237.91 61.99 o -4 7 2 105.03 97.78 24.92 o -3 7 2 2190.82 2254.09 44.65 o -2 7 2 140.97 137.06 11.62 o -1 7 2 2695.25 2706.52 47.76 o 0 7 2 71.77 90.76 8.07 o 1 7 2 1987.81 2006.51 33.00 o 2 7 2 115.21 119.36 11.78 o 3 7 2 3409.11 3350.78 64.11 o 4 7 2 117.33 116.07 13.69 o 5 7 2 475.36 523.01 31.77 o 6 7 2 0.38 12.92 12.39 o -6 8 2 647.87 627.04 51.81 o -5 8 2 258.88 250.27 29.83 o -4 8 2 909.10 942.25 40.71 o -3 8 2 242.37 248.11 16.60 o -2 8 2 3631.46 3868.94 78.32 o -1 8 2 155.28 161.03 15.87 o 0 8 2 7278.93 7623.52 102.29 o 1 8 2 44.64 56.23 9.53 o 2 8 2 5854.15 5932.23 84.41 o 3 8 2 0.69 6.43 9.52 o 4 8 2 1792.87 1923.59 133.71 o 5 8 2 4.32 -2.72 11.61 o -5 9 2 444.38 438.18 24.80 o -4 9 2 169.93 201.86 17.43 o -3 9 2 1556.44 1493.41 39.10 o -2 9 2 75.69 93.89 12.19 o -1 9 2 4934.36 4679.44 74.99 o 0 9 2 207.11 219.82 16.23 o 1 9 2 3111.57 2977.12 99.73 o 2 9 2 0.00 -7.56 8.21 o 3 9 2 1915.33 1915.45 59.49 o 4 9 2 7.01 22.20 13.72 o -4 10 2 53.79 56.74 12.42 o -3 10 2 0.99 24.55 9.25 o -2 10 2 181.43 179.19 19.22 o -1 10 2 0.07 0.21 9.60 o 0 10 2 10.66 26.25 11.31 o 1 10 2 2.98 23.63 11.30 o 2 10 2 62.29 56.42 15.06 o 3 10 2 0.77 18.27 12.89 o -2 11 2 30.61 44.98 16.57 o -1 11 2 915.11 901.44 42.87 o 0 11 2 25.71 25.11 13.57 o 1 11 2 831.26 874.93 42.72 o -9 1 3 8.86 -6.41 13.27 o -8 1 3 31.92 15.93 10.49 o -7 1 3 60.28 53.50 12.14 o -6 1 3 1009.10 1021.24 34.10 o -5 1 3 403.33 405.51 38.85 o -4 1 3 1457.49 1481.17 24.88 o -3 1 3 870.90 864.29 16.58 o -2 1 3 6417.58 7437.36 104.71 o -1 1 3 517.50 530.48 8.37 o 0 1 3 33108.54 33917.33 377.21 o 1 1 3 117.62 123.63 4.37 o 2 1 3 22460.83 23047.94 178.53 o 3 1 3 26.44 27.03 4.34 o 4 1 3 2656.69 2531.77 36.41 o 5 1 3 0.49 -3.06 4.26 o 6 1 3 86.11 75.32 8.43 o 7 1 3 11.20 17.70 8.68 o 8 1 3 104.29 100.28 17.57 o -8 2 3 69.31 87.73 16.07 o -7 2 3 148.67 114.20 15.15 o -6 2 3 114.32 110.98 19.65 o -5 2 3 2008.69 2103.50 37.99 o -4 2 3 704.30 753.51 14.57 o -3 2 3 9723.32 9782.41 90.76 o -2 2 3 256.12 244.10 8.29 o -1 2 3 12949.17 12242.54 142.57 o 0 2 3 1375.24 1354.10 17.81 o 1 2 3 7663.02 7103.88 59.98 o 2 2 3 255.77 264.87 8.94 o 3 2 3 2578.15 2389.10 66.03 o 4 2 3 3.45 1.59 4.33 o 5 2 3 1130.38 1119.42 28.42 o 6 2 3 0.46 -5.63 5.25 o 7 2 3 103.11 79.99 12.50 o -8 3 3 86.67 111.44 27.81 o -7 3 3 39.54 43.33 11.80 o -6 3 3 134.65 128.86 12.00 o -5 3 3 315.79 314.37 14.46 o -4 3 3 2658.28 2780.37 34.72 o -3 3 3 488.51 513.58 11.37 o -2 3 3 776.33 673.22 17.00 o -1 3 3 335.03 356.26 12.51 o 0 3 3 18959.59 19234.68 170.02 o 1 3 3 75.20 80.25 8.22 o 2 3 3 1630.19 1364.35 25.81 o 3 3 3 19.29 18.01 5.03 o 4 3 3 3730.26 3822.71 58.01 o 5 3 3 0.11 3.99 5.81 o 6 3 3 36.03 34.73 9.33 o 7 3 3 4.64 23.59 8.99 o -8 4 3 14.52 16.84 12.20 o -7 4 3 23.80 26.93 10.61 o -6 4 3 17.12 28.37 15.30 o -5 4 3 20.40 32.03 9.78 o -4 4 3 157.84 152.06 11.01 o -3 4 3 17.56 21.62 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