#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:32:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181250 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232838.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_2232838_Fobs loop_ _publ_author_name 'Cheng, Pei-Chi' 'Zhan, Jun-Xiang' 'Wu, Cheng-You' 'Lin, Chia-Her' _publ_section_title ; Poly[tetrakis(\m-benzene-1,2-dicarboxylato)di-\m-formato-pentastrontium(II)] ; _journal_coeditor_code LH5360 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1647 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.361 _cell_angle_beta 90.407 _cell_angle_gamma 104.998 _cell_length_a 7.0292 _cell_length_b 10.2892 _cell_length_c 12.5439 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file lh5360Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 17_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.96 _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' 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 0 937.98 921.80 22.60 o 3 0 0 880.74 875.75 18.73 o 4 0 0 1142.20 1277.57 40.87 o 5 0 0 97.14 100.56 11.26 o 6 0 0 21.44 25.19 9.82 o 7 0 0 3587.47 3585.55 76.16 o 8 0 0 72.92 75.11 14.36 o 9 0 0 558.15 494.71 48.78 o -9 1 0 1292.57 1306.34 62.52 o -8 1 0 38.68 35.48 16.00 o -7 1 0 35.02 35.15 8.32 o -6 1 0 424.21 404.51 25.18 o -5 1 0 29.00 30.99 8.53 o -4 1 0 3729.61 3649.37 72.37 o -3 1 0 4126.21 4348.34 175.99 o -2 1 0 32554.60 33654.58 1539.89 o -1 1 0 312.09 376.16 6.77 o 0 1 0 49.72 46.94 2.19 o 1 1 0 2388.46 2363.71 29.17 o 2 1 0 2768.72 2982.80 38.90 o 3 1 0 6419.25 6410.90 100.00 o 4 1 0 343.48 358.17 15.77 o 5 1 0 9442.62 9597.09 229.52 o 6 1 0 6.15 -10.61 10.61 o 7 1 0 144.63 139.02 15.33 o 8 1 0 2.80 15.52 20.01 o -9 2 0 435.52 438.70 37.58 o -8 2 0 401.59 422.44 29.99 o -6 2 0 6698.49 7185.88 140.19 o -5 2 0 27.83 11.50 8.29 o -4 2 0 5742.05 5834.31 112.27 o -3 2 0 287.95 327.31 11.59 o -2 2 0 22472.17 23071.32 252.32 o -1 2 0 362.33 316.01 5.96 o 0 2 0 25.62 11.38 2.85 o 1 2 0 8317.86 8540.63 93.01 o 2 2 0 1324.89 1376.29 21.17 o 3 2 0 10361.67 10662.41 190.79 o 4 2 0 98.95 128.76 10.30 o 5 2 0 150.98 157.11 18.97 o 6 2 0 268.88 263.37 19.40 o 7 2 0 596.39 579.64 26.99 o 8 2 0 1956.35 2046.14 53.73 o -9 3 0 77.81 56.37 24.93 o -8 3 0 5006.72 5518.81 178.52 o -7 3 0 19.69 7.21 21.14 o -6 3 0 40.22 47.83 17.01 o -5 3 0 563.74 539.45 17.45 o -4 3 0 3232.36 3232.83 42.70 o -3 3 0 5805.54 6106.70 83.48 o -2 3 0 2000.81 1958.06 21.68 o -1 3 0 15785.41 16180.43 163.41 o 0 3 0 1405.01 1370.39 19.05 o 1 3 0 3465.41 3409.74 43.51 o 2 3 0 360.27 385.91 12.26 o 3 3 0 2569.73 2599.30 46.93 o 4 3 0 1917.45 1837.16 105.27 o 5 3 0 152.01 174.90 27.83 o 6 3 0 4077.98 4196.58 88.67 o 7 3 0 464.41 474.30 45.87 o 8 3 0 708.09 772.46 35.41 o -9 4 0 142.48 175.26 31.80 o -8 4 0 473.21 457.47 25.82 o -7 4 0 33.58 16.82 11.43 o -6 4 0 1171.63 1187.61 29.47 o -5 4 0 5870.78 5759.05 74.83 o -4 4 0 2514.40 2565.80 42.90 o -3 4 0 10220.59 10142.84 113.40 o -2 4 0 4.89 10.19 3.93 o -1 4 0 4928.51 5065.73 58.42 o 0 4 0 847.70 977.04 16.53 o 1 4 0 3676.07 3844.22 50.12 o 2 4 0 3884.83 3869.10 80.72 o 3 4 0 104.45 96.34 10.00 o 4 4 0 5878.42 6226.30 104.30 o 5 4 0 945.51 963.17 34.86 o 6 4 0 272.66 292.89 24.85 o 7 4 0 24.49 19.49 23.25 o -9 5 0 433.19 396.42 40.47 o -8 5 0 89.57 107.76 23.49 o -7 5 0 1835.30 1859.97 42.99 o -6 5 0 1487.39 1414.98 40.45 o -5 5 0 2365.95 2316.39 37.17 o -4 5 0 183.63 210.99 10.80 o -3 5 0 3767.73 3834.08 54.64 o -2 5 0 1926.36 1937.66 25.35 o -1 5 0 51.96 31.10 6.24 o 0 5 0 9492.64 10627.12 140.25 o 1 5 0 403.39 414.55 12.59 o 2 5 0 5804.63 6131.23 77.88 o 3 5 0 188.63 170.98 14.01 o 4 5 0 1104.17 1035.94 27.12 o 5 5 0 21.38 -1.43 16.25 o 6 5 0 656.57 716.39 100.64 o 7 5 0 2143.71 2212.80 121.42 o -9 6 0 1998.04 2098.34 113.11 o -8 6 0 298.10 328.46 28.13 o -7 6 0 18.41 13.15 14.07 o -6 6 0 73.77 66.87 13.09 o -5 6 0 1746.04 1729.87 35.14 o -4 6 0 3066.56 3091.40 53.58 o -3 6 0 188.04 252.59 15.79 o -2 6 0 6446.02 6627.72 77.27 o -1 6 0 1366.82 1379.23 23.04 o 0 6 0 386.15 406.31 13.44 o 1 6 0 475.25 486.62 16.25 o 2 6 0 1226.18 1291.91 25.73 o 3 6 0 683.24 744.48 36.31 o 4 6 0 109.29 114.21 14.62 o 5 6 0 4716.13 4469.44 122.77 o 6 6 0 569.25 567.45 44.33 o 7 6 0 295.08 241.03 50.95 o -9 7 0 37.86 20.60 30.72 o -8 7 0 228.41 237.01 21.75 o -7 7 0 1006.62 1025.85 43.40 o -6 7 0 3047.35 3126.95 64.16 o -5 7 0 989.10 983.26 27.53 o -4 7 0 3298.73 3183.10 72.00 o -3 7 0 57.18 69.79 10.76 o -2 7 0 2771.56 2679.71 40.34 o -1 7 0 392.72 387.32 14.77 o 0 7 0 937.72 1023.27 21.89 o 1 7 0 4001.62 4029.53 53.71 o 2 7 0 802.51 824.01 24.04 o 3 7 0 3803.13 3941.41 77.25 o 4 7 0 603.99 567.25 32.76 o 5 7 0 42.50 39.05 28.09 o 6 7 0 146.94 170.93 48.42 o -8 8 0 2219.70 2455.44 63.27 o -7 8 0 390.92 361.30 28.92 o -6 8 0 509.43 499.26 27.01 o -5 8 0 20.96 27.57 13.44 o -4 8 0 1477.90 1469.42 38.56 o -3 8 0 926.69 909.30 29.08 o -2 8 0 77.69 86.72 10.84 o -1 8 0 5260.56 5308.65 67.98 o 0 8 0 1578.81 1623.05 29.47 o 1 8 0 383.33 403.29 20.67 o 2 8 0 770.44 763.24 35.89 o 3 8 0 1410.79 1409.95 58.66 o 4 8 0 205.09 200.07 30.91 o 5 8 0 409.36 420.58 70.29 o -8 9 0 92.61 66.30 27.96 o -7 9 0 106.60 161.54 49.69 o -6 9 0 723.41 710.06 39.67 o -5 9 0 2447.29 2359.44 58.39 o -4 9 0 33.37 30.24 13.70 o -3 9 0 3429.71 3405.51 68.68 o -2 9 0 1779.37 1684.69 39.79 o -1 9 0 345.57 365.76 24.78 o 0 9 0 41.16 31.47 16.21 o 1 9 0 3468.69 3476.70 73.66 o 2 9 0 231.57 186.42 57.64 o 3 9 0 24.26 38.67 38.67 o 4 9 0 1516.19 1760.58 111.30 o 5 9 0 524.68 600.01 56.92 o -7 10 0 2253.73 2229.89 94.86 o -6 10 0 193.35 209.60 40.65 o -5 10 0 411.38 444.44 36.55 o -4 10 0 755.71 721.38 35.87 o -3 10 0 417.71 382.70 30.02 o -2 10 0 451.21 407.64 32.16 o -1 10 0 802.77 790.07 34.19 o 0 10 0 750.10 837.13 36.23 o 1 10 0 311.63 343.08 30.95 o 2 10 0 2078.37 1986.44 112.75 o 3 10 0 943.54 1047.97 91.79 o 4 10 0 63.06 77.89 34.70 o -7 11 0 21.96 61.42 32.66 o -6 11 0 69.37 41.56 29.77 o -5 11 0 684.34 598.52 86.19 o -4 11 0 573.24 584.67 36.41 o -3 11 0 366.07 371.30 68.52 o -2 11 0 1361.12 1330.96 51.90 o -1 11 0 1639.65 1761.14 60.37 o 0 11 0 909.19 832.40 45.38 o 1 11 0 744.06 703.94 79.50 o 2 11 0 852.83 904.50 89.62 o 3 11 0 280.96 279.98 64.68 o -6 12 0 277.14 316.22 44.35 o -5 12 0 352.57 307.63 42.59 o -4 12 0 1254.73 1327.48 112.98 o -3 12 0 775.07 818.91 44.42 o -2 12 0 17.54 19.45 25.31 o -1 12 0 316.43 347.26 35.57 o 0 12 0 1650.65 1728.14 78.18 o 1 12 0 694.48 922.93 87.45 o 2 12 0 66.04 52.43 37.09 o -5 13 0 483.55 436.85 67.21 o -4 13 0 262.97 273.76 33.55 o -3 13 0 44.58 10.05 27.64 o -2 13 0 379.99 413.84 39.43 o -1 13 0 471.97 437.05 49.70 o 0 13 0 438.06 499.05 72.63 o 0 -13 1 214.93 198.03 61.43 o 1 -13 1 4.09 -28.44 28.44 o 2 -13 1 597.25 577.68 64.27 o 3 -13 1 88.28 109.64 30.27 o 4 -13 1 34.89 9.20 26.23 o 5 -13 1 1510.16 1511.57 118.71 o -2 -12 1 19.52 11.71 36.53 o -1 -12 1 5.92 -20.88 31.68 o 0 -12 1 1144.23 1096.50 52.80 o 1 -12 1 546.44 652.03 60.27 o 2 -12 1 0.64 -19.20 24.94 o 3 -12 1 2903.77 2945.32 90.75 o 4 -12 1 482.78 505.58 38.08 o 5 -12 1 156.04 158.38 50.77 o 6 -12 1 21.26 0.39 32.70 o -3 -11 1 23.57 41.42 37.54 o -2 -11 1 289.31 322.98 44.59 o -1 -11 1 1275.40 1246.04 65.03 o 0 -11 1 949.41 1022.47 42.82 o 1 -11 1 2397.87 2470.27 63.09 o 2 -11 1 401.36 474.93 48.32 o 3 -11 1 586.36 603.76 37.88 o 4 -11 1 38.82 78.80 22.06 o 5 -11 1 924.96 878.11 55.90 o 6 -11 1 963.67 942.36 57.21 o 7 -11 1 65.64 57.06 31.74 o -4 -10 1 0.65 -22.15 30.39 o -3 -10 1 2537.88 2611.83 97.86 o -2 -10 1 1009.26 1062.93 60.69 o -1 -10 1 330.15 348.29 63.78 o 0 -10 1 293.55 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