#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181230 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230880.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_2230880_Fobs loop_ _publ_author_name 'Necefo\(glu, Hacali' '\"Ozbek, F\"ureya Elif' '\"Ozt\"urk, Vijdan' 'Tercan, Bar\?i\,s' 'H\"okelek, Tuncer' _publ_section_title ; Poly[[diaquamanganese(II)]-bis(\m-4-fluorobenzoato-\k^2^O:O')] ; _journal_coeditor_code SU2282 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1003 _journal_page_last m1004 _journal_volume 67 _journal_year 2011 _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 98.179 _cell_angle_gamma 90.000 _cell_length_a 14.5065 _cell_length_b 6.6107 _cell_length_c 7.3708 _exptl_crystal_F_000 374.00 _reflns_d_resolution_high 0.7450 _cod_data_source_file su2282Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G-W-6 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.89 _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 3802.14 3617.18 62.49 o 3 0 0 1812.54 1884.62 25.18 o 4 0 0 147.31 151.59 2.28 o 5 0 0 1176.60 1319.49 17.72 o 6 0 0 759.57 894.55 12.14 o 7 0 0 586.55 665.13 9.16 o 8 0 0 5607.00 6023.10 80.60 o 9 0 0 8.04 6.33 0.47 o 10 0 0 2505.91 2698.59 36.21 o 11 0 0 1191.68 1231.59 24.15 o 12 0 0 1640.02 1689.88 27.55 o 13 0 0 219.77 229.90 4.39 o 14 0 0 2124.46 2165.61 40.10 o 15 0 0 181.37 187.01 5.68 o 16 0 0 208.60 225.85 5.14 o 17 0 0 146.30 146.72 4.63 o 18 0 0 222.54 234.25 6.68 o 19 0 0 41.32 51.53 2.51 o 1 1 0 6066.85 5569.96 72.89 o 2 1 0 152.53 174.89 2.32 o 3 1 0 63.29 79.02 0.78 o 4 1 0 508.01 493.34 4.61 o 5 1 0 110.72 93.89 1.06 o 6 1 0 333.52 315.25 3.18 o 7 1 0 1230.84 1398.70 13.41 o 8 1 0 17.44 21.36 0.42 o 9 1 0 241.05 264.83 2.65 o 10 1 0 80.63 65.70 1.00 o 11 1 0 382.34 403.84 4.49 o 12 1 0 0.72 0.58 0.27 o 13 1 0 31.28 33.25 0.90 o 14 1 0 23.41 24.81 0.89 o 15 1 0 111.67 113.10 2.15 o 16 1 0 72.06 83.33 2.21 o 17 1 0 8.18 7.89 0.80 o 18 1 0 1.69 1.56 0.67 o 19 1 0 0.50 0.23 0.61 o 0 2 0 327.37 387.72 4.72 o 1 2 0 2143.14 2331.91 19.09 o 2 2 0 26.54 27.03 0.38 o 3 2 0 8756.67 8538.95 120.52 o 4 2 0 225.23 197.48 1.79 o 5 2 0 1347.88 1304.98 11.19 o 6 2 0 477.42 529.08 5.21 o 7 2 0 2198.57 2408.92 22.92 o 8 2 0 731.80 742.82 7.28 o 9 2 0 1311.66 1417.63 14.19 o 10 2 0 185.60 187.01 2.56 o 11 2 0 5242.33 5295.49 64.65 o 12 2 0 89.81 91.29 2.04 o 13 2 0 182.30 188.86 2.68 o 14 2 0 69.78 80.38 1.67 o 15 2 0 124.01 145.93 2.61 o 16 2 0 39.15 44.03 1.39 o 17 2 0 89.01 83.59 2.06 o 18 2 0 106.29 103.82 2.69 o 1 3 0 1060.53 1248.80 10.41 o 2 3 0 201.54 209.72 1.87 o 3 3 0 892.90 1060.48 8.61 o 4 3 0 4264.26 4966.08 42.96 o 5 3 0 49.19 45.32 0.62 o 6 3 0 20.03 33.19 0.53 o 7 3 0 287.19 299.13 2.69 o 8 3 0 336.39 360.94 3.90 o 9 3 0 194.87 204.79 2.82 o 10 3 0 1952.27 2084.14 24.19 o 11 3 0 49.62 48.01 1.07 o 12 3 0 1168.01 1241.31 15.66 o 13 3 0 25.55 34.86 1.03 o 14 3 0 149.74 148.20 2.63 o 15 3 0 28.63 29.75 1.24 o 16 3 0 22.01 28.77 1.19 o 17 3 0 1.80 1.83 0.57 o 18 3 0 181.09 199.57 4.33 o 0 4 0 2506.46 2537.64 37.37 o 1 4 0 128.00 137.93 1.61 o 2 4 0 1004.32 1084.18 10.21 o 3 4 0 96.06 71.72 0.89 o 4 4 0 1722.52 1843.77 15.30 o 5 4 0 1143.96 1308.95 10.97 o 6 4 0 1287.63 1421.26 12.27 o 7 4 0 517.46 568.19 5.30 o 8 4 0 1347.57 1379.36 13.92 o 9 4 0 360.24 394.12 4.54 o 10 4 0 366.89 391.34 4.54 o 11 4 0 102.31 114.85 1.81 o 12 4 0 464.23 498.61 6.00 o 13 4 0 172.63 177.55 2.90 o 14 4 0 588.27 606.11 10.90 o 15 4 0 393.47 373.76 6.97 o 16 4 0 333.45 334.92 6.39 o 17 4 0 407.56 408.47 8.69 o 1 5 0 1242.43 1285.80 13.59 o 2 5 0 0.00 0.51 0.23 o 3 5 0 28.13 26.67 0.60 o 4 5 0 23.53 23.21 0.59 o 5 5 0 0.47 2.18 0.25 o 6 5 0 32.19 37.85 0.71 o 7 5 0 389.54 347.41 3.73 o 8 5 0 8.72 9.21 0.54 o 9 5 0 107.62 100.25 1.68 o 10 5 0 3.50 4.54 0.50 o 11 5 0 17.54 18.40 0.90 o 12 5 0 29.01 32.00 1.15 o 13 5 0 25.10 36.44 1.56 o 14 5 0 27.69 29.89 1.47 o 15 5 0 68.26 86.66 2.56 o 0 6 0 876.45 898.11 13.85 o 1 6 0 218.86 243.55 3.20 o 2 6 0 600.91 657.67 7.86 o 3 6 0 548.33 588.70 6.74 o 4 6 0 876.13 897.43 9.51 o 5 6 0 1206.01 1275.83 13.99 o 6 6 0 1268.78 1257.95 14.55 o 7 6 0 554.45 571.40 6.90 o 8 6 0 1.90 2.65 0.46 o 9 6 0 281.28 300.49 4.85 o 10 6 0 49.41 48.91 1.54 o 11 6 0 76.02 86.82 2.60 o 12 6 0 223.01 245.27 5.23 o 13 6 0 251.93 263.40 5.52 o 14 6 0 31.93 21.23 1.47 o 1 7 0 168.66 174.81 3.21 o 2 7 0 209.77 231.79 3.73 o 3 7 0 157.48 159.47 3.06 o 4 7 0 4.74 3.44 0.57 o 5 7 0 20.63 27.01 1.15 o 6 7 0 1.81 0.36 0.65 o 7 7 0 113.71 99.49 2.76 o 8 7 0 26.34 29.49 1.49 o 9 7 0 21.96 33.16 2.06 o 10 7 0 16.98 26.34 1.28 o 11 7 0 8.40 7.50 1.02 o 0 8 0 40.37 46.65 2.62 o 1 8 0 198.61 205.74 6.69 o 2 8 0 240.69 250.59 5.56 o 3 8 0 8.68 8.19 1.09 o 4 8 0 201.59 222.20 5.84 o 5 8 0 457.68 537.38 11.85 o 6 8 0 338.10 365.47 8.65 o 7 8 0 262.55 263.68 6.69 o 8 8 0 189.19 203.74 5.57 o -19 1 1 216.64 212.23 6.69 o -18 1 1 85.89 76.62 2.70 o -17 1 1 44.82 43.00 1.93 o -16 1 1 14.97 16.39 1.05 o -15 1 1 188.33 171.41 3.61 o -14 1 1 170.73 153.42 2.61 o -13 1 1 310.84 286.99 4.28 o -12 1 1 1464.83 1403.62 17.19 o -11 1 1 1474.01 1407.16 15.51 o -10 1 1 1178.77 1117.70 11.24 o -9 1 1 1820.31 1758.76 17.46 o -8 1 1 1490.94 1410.73 14.02 o -7 1 1 562.73 500.18 5.14 o -6 1 1 599.60 522.30 5.30 o -5 1 1 569.05 496.64 5.29 o -4 1 1 1332.93 1214.42 12.64 o -3 1 1 1348.43 1345.89 14.98 o -2 1 1 1369.97 1414.94 27.20 o -1 1 1 2142.71 2058.60 15.76 o 0 1 1 2647.64 2546.88 20.82 o 1 1 1 1109.69 1103.76 9.11 o 2 1 1 1638.57 1622.90 14.23 o 3 1 1 1310.98 1303.92 11.87 o 4 1 1 1994.51 1970.25 16.68 o 5 1 1 2150.54 2127.41 17.98 o 6 1 1 2433.79 2393.68 20.95 o 7 1 1 1253.81 1176.58 10.80 o 8 1 1 1509.44 1436.66 16.43 o 9 1 1 821.08 762.13 7.43 o 10 1 1 276.85 261.68 3.03 o 11 1 1 163.91 151.02 2.05 o 12 1 1 425.80 400.71 4.51 o 13 1 1 136.24 135.61 1.94 o 14 1 1 402.68 385.19 5.30 o 15 1 1 466.67 432.86 5.95 o 16 1 1 540.49 518.86 8.17 o 17 1 1 458.97 441.87 7.90 o 18 1 1 214.00 186.75 4.00 o -18 2 1 30.26 30.85 2.21 o -17 2 1 1.61 2.28 0.67 o -16 2 1 19.94 19.22 1.01 o -15 2 1 98.14 94.40 2.14 o -14 2 1 2.53 2.51 0.45 o -13 2 1 333.12 340.04 5.06 o -12 2 1 0.29 0.42 0.38 o -11 2 1 41.08 35.86 0.85 o -10 2 1 199.48 186.91 2.57 o -9 2 1 191.08 185.70 2.26 o -8 2 1 585.42 587.18 6.36 o -7 2 1 78.41 92.18 1.23 o -6 2 1 38.59 48.24 0.76 o -5 2 1 703.43 723.99 6.73 o -4 2 1 228.59 227.71 2.15 o -3 2 1 1195.45 1204.53 9.69 o -2 2 1 408.40 425.55 3.53 o -1 2 1 332.01 347.97 2.90 o 0 2 1 129.46 128.21 1.21 o 1 2 1 0.23 0.47 0.15 o 2 2 1 665.10 662.06 5.18 o 3 2 1 83.14 71.30 0.76 o 4 2 1 193.61 173.91 1.65 o 5 2 1 27.73 25.43 0.42 o 6 2 1 100.31 102.78 1.14 o 7 2 1 4.36 5.71 0.26 o 8 2 1 15.68 21.66 0.46 o 9 2 1 19.03 16.96 0.43 o 10 2 1 33.58 37.28 0.74 o 11 2 1 188.12 186.33 2.34 o 12 2 1 53.71 57.23 1.14 o 13 2 1 36.64 37.61 0.99 o 14 2 1 75.88 74.23 1.65 o 15 2 1 11.13 13.12 0.82 o 16 2 1 2.52 2.78 0.60 o 17 2 1 27.05 26.78 1.19 o 18 2 1 96.90 99.18 2.61 o -18 3 1 157.22 140.05 3.92 o -17 3 1 213.33 197.79 4.30 o -16 3 1 348.66 322.35 5.53 o -15 3 1 380.52 349.73 5.84 o -14 3 1 696.02 644.12 10.97 o -13 3 1 329.33 302.82 4.67 o -12 3 1 462.14 430.80 6.30 o -11 3 1 796.98 755.44 9.16 o -10 3 1 165.30 152.49 2.13 o -9 3 1 390.34 376.48 4.51 o -8 3 1 254.85 257.62 3.04 o -7 3 1 278.46 281.99 2.97 o -6 3 1 534.33 573.06 5.71 o -5 3 1 511.77 491.96 4.27 o -4 3 1 941.93 915.52 7.70 o -3 3 1 2308.52 2222.90 18.28 o -2 3 1 1447.82 1335.07 11.08 o -1 3 1 2903.04 2700.93 22.91 o 0 3 1 2498.61 2345.79 19.40 o 1 3 1 2560.66 2386.74 23.96 o 2 3 1 836.66 769.21 6.29 o 3 3 1 1989.23 1990.00 16.33 o 4 3 1 363.49 345.92 3.13 o 5 3 1 581.60 555.92 5.09 o 6 3 1 260.81 258.47 2.45 o 7 3 1 342.19 339.98 3.27 o 8 3 1 470.74 460.76 4.50 o 9 3 1 550.76 544.17 6.30 o 10 3 1 166.56 163.61 2.39 o 11 3 1 1171.33 1138.97 12.67 o 12 3 1 312.10 292.11 3.94 o 13 3 1 579.62 535.97 6.76 o 14 3 1 337.58 309.35 4.22 o 15 3 1 402.60 356.05 6.61 o 16 3 1 262.27 242.35 5.64 o 17 3 1 208.76 193.68 4.69 o -17 4 1 63.09 64.11 2.94 o -16 4 1 10.25 13.21 1.27 o -15 4 1 1.18 1.77 0.56 o -14 4 1 40.74 38.97 1.22 o -13 4 1 58.08 56.78 1.49 o -12 4 1 418.18 403.90 5.27 o -11 4 1 33.36 36.12 0.94 o -10 4 1 41.91 38.28 0.94 o -9 4 1 31.38 31.25 0.83 o -8 4 1 16.34 15.06 0.54 o -7 4 1 134.19 128.39 1.66 o -6 4 1 19.43 20.19 0.52 o -5 4 1 133.90 132.02 1.37 o -4 4 1 22.08 27.75 0.50 o -3 4 1 254.69 256.42 2.53 o -2 4 1 73.06 71.95 0.95 o -1 4 1 178.24 172.75 1.95 o 0 4 1 50.74 52.17 0.77 o 1 4 1 12.86 16.75 0.48 o 2 4 1 221.99 222.90 2.18 o 3 4 1 68.22 67.58 0.87 o 4 4 1 213.76 197.07 1.87 o 5 4 1 33.55 31.06 0.51 o 6 4 1 77.94 73.53 0.94 o 7 4 1 67.82 65.10 0.89 o 8 4 1 0.10 0.73 0.22 o 9 4 1 424.08 417.49 5.09 o 10 4 1 23.90 22.73 0.86 o 11 4 1 12.88 12.51 0.79 o 12 4 1 1.43 1.34 0.47 o 13 4 1 0.15 0.30 0.46 o 14 4 1 71.13 72.16 1.93 o 15 4 1 55.79 53.03 1.65 o 16 4 1 24.68 23.19 1.26 o -16 5 1 233.51 221.86 5.47 o -15 5 1 196.30 172.87 4.02 o -14 5 1 199.38 189.82 3.77 o -13 5 1 81.10 71.40 1.93 o -12 5 1 7.47 9.59 0.90 o -11 5 1 78.69 70.26 1.42 o -10 5 1 200.63 191.03 2.65 o -9 5 1 196.99 203.67 2.64 o -8 5 1 1051.36 1019.56 11.47 o -7 5 1 983.94 949.44 10.19 o -6 5 1 1488.33 1467.97 14.21 o -5 5 1 1192.57 1145.12 11.18 o -4 5 1 760.16 711.70 6.86 o -3 5 1 853.73 814.89 8.51 o -2 5 1 187.07 173.42 2.14 o -1 5 1 2.90 3.96 0.43 o 0 5 1 627.67 601.24 6.38 o 1 5 1 15.78 14.18 0.50 o 2 5 1 377.98 364.02 4.24 o 3 5 1 385.15 371.79 4.18 o 4 5 1 704.96 669.18 7.15 o 5 5 1 711.96 654.82 7.03 o 6 5 1 728.08 715.87 7.25 o 7 5 1 523.43 493.11 5.42 o 8 5 1 1098.26 1018.72 11.68 o 9 5 1 300.53 293.37 4.04 o 10 5 1 752.21 715.21 9.65 o 11 5 1 374.95 367.18 5.80 o 12 5 1 303.56 283.81 5.75 o 13 5 1 50.31 49.95 1.58 o 14 5 1 208.24 207.12 4.01 o 15 5 1 6.61 4.73 0.78 o -14 6 1 59.07 61.78 2.15 o -13 6 1 0.42 0.57 0.61 o -12 6 1 33.44 29.34 1.29 o -11 6 1 11.95 14.44 1.02 o -10 6 1 159.54 147.97 3.10 o -9 6 1 19.07 18.63 1.09 o -8 6 1 17.49 19.59 1.00 o -7 6 1 0.79 1.61 0.42 o -6 6 1 10.27 7.85 0.58 o -5 6 1 94.69 93.37 1.61 o -4 6 1 48.42 47.88 1.08 o -3 6 1 110.37 108.89 1.65 o -2 6 1 111.17 108.74 1.78 o -1 6 1 264.84 259.71 3.64 o 0 6 1 81.45 80.90 1.39 o 1 6 1 72.61 68.87 1.31 o 2 6 1 36.85 36.76 0.91 o 3 6 1 21.85 19.51 0.68 o 4 6 1 35.18 39.04 0.92 o 5 6 1 0.37 0.81 0.35 o 6 6 1 63.70 58.21 1.34 o 7 6 1 121.49 105.96 2.07 o 8 6 1 0.00 0.25 0.47 o 9 6 1 20.07 23.48 1.16 o 10 6 1 17.80 17.19 1.22 o 11 6 1 62.13 70.22 2.20 o 12 6 1 5.22 8.34 1.04 o 13 6 1 7.72 11.51 1.16 o -11 7 1 119.39 124.87 2.88 o -10 7 1 64.68 58.82 1.81 o -9 7 1 95.30 88.87 2.27 o -8 7 1 56.57 58.32 2.01 o -7 7 1 239.35 219.79 5.67 o -6 7 1 357.95 352.02 7.10 o -5 7 1 233.89 220.97 4.86 o -4 7 1 232.11 210.94 4.68 o -3 7 1 339.50 331.42 6.73 o -2 7 1 325.58 307.28 6.35 o -1 7 1 446.14 429.52 6.56 o 0 7 1 284.37 282.37 3.83 o 1 7 1 629.35 608.99 8.39 o 2 7 1 295.92 285.11 4.35 o 3 7 1 557.02 553.70 7.26 o 4 7 1 160.48 144.81 2.66 o 5 7 1 95.50 94.28 2.18 o 6 7 1 77.87 72.52 2.29 o 7 7 1 99.87 86.59 2.55 o 8 7 1 72.77 83.75 3.03 o 9 7 1 147.80 133.72 5.10 o 10 7 1 152.94 153.70 4.57 o 11 7 1 554.11 542.10 14.75 o -8 8 1 63.00 60.51 2.57 o -7 8 1 14.93 20.63 1.79 o -6 8 1 0.11 1.12 0.88 o -5 8 1 105.90 111.97 3.67 o -4 8 1 0.14 1.93 1.61 o -3 8 1 125.06 129.83 3.50 o -2 8 1 67.72 63.37 2.24 o -1 8 1 0.99 1.74 0.94 o 0 8 1 8.81 11.48 1.34 o 1 8 1 23.98 26.38 1.56 o 2 8 1 105.08 105.23 4.18 o 3 8 1 12.44 17.42 1.60 o 4 8 1 2.75 2.12 0.94 o 5 8 1 8.72 10.96 1.40 o 6 8 1 7.77 8.08 1.12 o 7 8 1 13.87 15.53 1.60 o -19 0 2 161.46 190.95 6.22 o -18 0 2 116.43 123.36 9.14 o -17 0 2 852.63 843.07 20.40 o -16 0 2 28.36 96.04 5.12 o -15 0 2 687.48 703.22 24.29 o -14 0 2 657.92 625.01 21.61 o -13 0 2 1228.04 1176.94 38.55 o -12 0 2 136.37 175.36 7.13 o -11 0 2 1993.92 1954.85 44.80 o -10 0 2 68.96 75.12 1.67 o -9 0 2 18.67 71.24 2.21 o -8 0 2 454.45 487.94 8.42 o -7 0 2 1513.72 1493.77 24.92 o -6 0 2 1365.78 2222.94 129.13 o -5 0 2 3595.35 3645.55 92.48 o -4 0 2 1603.10 1713.86 70.85 o -3 0 2 29204.65 20700.55 546.52 o -2 0 2 2355.20 2346.91 108.05 o -1 0 2 723.91 834.88 13.55 o 0 0 2 5109.61 4661.55 57.31 o 1 0 2 708.33 715.07 27.28 o 2 0 2 1215.88 1141.56 16.62 o 3 0 2 3020.15 2991.25 34.73 o 4 0 2 3587.44 3721.05 79.39 o 5 0 2 11064.37 10367.68 149.54 o 7 0 2 557.03 636.85 9.64 o 8 0 2 510.59 538.51 8.30 o 9 0 2 23.21 27.25 0.97 o 11 0 2 854.52 773.85 11.83 o 12 0 2 170.48 278.79 7.54 o 13 0 2 188.72 263.24 5.00 o 14 0 2 1150.67 1086.95 18.23 o 15 0 2 755.62 701.50 12.17 o 16 0 2 541.44 592.22 16.49 o 17 0 2 361.82 309.08 8.26 o 18 0 2 248.58 277.67 7.70 o -19 1 2 34.33 35.25 1.88 o -18 1 2 8.74 18.00 2.98 o -17 1 2 64.10 53.57 2.19 o -16 1 2 97.25 102.64 3.13 o -15 1 2 14.46 17.89 1.37 o -14 1 2 4.76 34.31 2.67 o -13 1 2 160.32 173.04 3.92 o -12 1 2 12.33 14.46 1.00 o -11 1 2 176.12 205.62 3.48 o -10 1 2 144.28 165.31 2.13 o -9 1 2 1030.39 1082.59 11.96 o -8 1 2 125.74 133.16 1.84 o -7 1 2 141.12 226.84 24.22 o -6 1 2 100.93 102.40 2.39 o -5 1 2 90.85 125.11 14.85 o -4 1 2 1170.74 1284.53 33.92 o -3 1 2 1928.10 2019.48 21.91 o -2 1 2 13445.88 11250.46 177.40 o -1 1 2 1967.80 1995.09 19.52 o 0 1 2 3.40 2.19 0.44 o 1 1 2 3356.96 3655.04 128.33 o 2 1 2 701.25 827.63 20.28 o 3 1 2 3333.55 3320.17 27.28 o 4 1 2 718.96 808.24 6.98 o 5 1 2 176.85 195.82 1.98 o 6 1 2 1375.10 1444.28 13.72 o 7 1 2 66.55 101.07 1.25 o 8 1 2 1029.90 1152.74 11.52 o 9 1 2 34.43 54.36 0.88 o 10 1 2 525.84 536.02 6.21 o 11 1 2 11.56 17.18 0.57 o 12 1 2 394.71 355.32 4.58 o 13 1 2 242.87 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