#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015037.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_2015037_Fobs loop_ _publ_author_name 'Duarte, M. Teresa' 'Piedade, M. F\'atima M.' 'Robalo, M. Paula' 'Teixeira, Ant\'onio P. S.' 'Garcia, M. Helena' _publ_section_title ; A supramolecular zigzag chain of organometallic dipoles mediated by PF~6~^{-^} anions ; _journal_coeditor_code OB1231 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m386 _journal_page_last m389 _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 98.221 _cell_angle_gamma 90.000 _cell_length_a 10.4938 _cell_length_b 18.9715 _cell_length_c 17.8707 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.8214 _[local]_cod_data_source_file ob1231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ANTONIOB' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.06 _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 6372.48 5001.71 365.28 o 2 0 0 25652.65 25395.55 67.36 o 3 0 0 112.43 71.41 16.85 o 4 0 0 730.64 720.53 26.70 o 5 0 0 361.48 368.18 29.23 o 6 0 0 65.93 100.34 31.60 o 7 0 0 2687.61 2516.89 63.35 o 8 0 0 18.76 83.18 44.21 o 9 0 0 27.78 0.00 34.63 o 10 0 0 485.53 497.19 58.66 o 11 0 0 24.85 22.82 35.83 o 12 0 0 26.06 94.57 39.38 o 1 1 0 2644.76 2196.99 79.52 o 2 1 0 905.42 775.76 14.94 o 3 1 0 5068.10 5097.12 41.06 o 4 1 0 3908.33 4128.31 43.51 o 5 1 0 4049.14 4046.92 53.81 o 6 1 0 139.20 183.62 35.70 o 7 1 0 1743.07 1779.65 57.34 o 8 1 0 67.64 99.18 45.71 o 9 1 0 133.40 165.10 50.27 o 10 1 0 132.47 131.00 49.93 o 11 1 0 15.74 79.34 42.88 o 12 1 0 59.12 23.28 34.68 o 0 2 0 5401.70 5267.26 22.71 o 1 2 0 89.41 83.44 9.38 o 2 2 0 2928.64 2844.15 25.72 o 3 2 0 5156.67 4619.85 41.57 o 4 2 0 336.20 376.91 23.81 o 5 2 0 6616.06 6618.41 66.37 o 6 2 0 85.70 89.93 32.69 o 7 2 0 220.57 210.83 44.08 o 8 2 0 17.63 76.31 44.76 o 9 2 0 770.47 753.20 59.23 o 10 2 0 620.85 634.12 59.98 o 11 2 0 147.30 226.82 48.08 o 12 2 0 0.46 26.91 34.55 o 1 3 0 62.65 76.38 9.28 o 2 3 0 1213.30 1049.22 21.11 o 3 3 0 281.02 312.69 21.71 o 4 3 0 1226.98 1097.56 31.16 o 5 3 0 396.75 411.15 31.02 o 6 3 0 4090.83 4239.64 65.79 o 7 3 0 1475.19 1534.26 55.62 o 8 3 0 1288.56 1462.12 65.61 o 9 3 0 765.43 770.49 58.93 o 10 3 0 82.86 169.14 48.66 o 11 3 0 2.08 13.27 30.79 o 12 3 0 158.23 155.09 43.77 o 0 4 0 5140.71 5481.08 35.51 o 1 4 0 28303.75 30664.31 1411.16 o 2 4 0 3187.91 3122.50 33.18 o 3 4 0 22.59 5.11 12.76 o 4 4 0 2057.16 1932.15 37.24 o 5 4 0 222.73 258.35 31.93 o 6 4 0 1663.52 1867.55 50.54 o 7 4 0 1225.70 1314.33 58.31 o 8 4 0 2.80 0.00 26.13 o 9 4 0 951.55 1010.48 63.40 o 10 4 0 143.65 48.04 44.19 o 11 4 0 2.24 0.00 16.75 o 12 4 0 121.01 167.47 43.04 o 1 5 0 2637.15 2456.66 121.84 o 2 5 0 7868.77 8443.38 55.10 o 3 5 0 24.16 15.06 16.64 o 4 5 0 759.81 739.35 31.06 o 5 5 0 10111.50 9836.77 84.49 o 6 5 0 3604.63 3614.11 66.31 o 7 5 0 1845.64 1948.60 63.69 o 8 5 0 46.51 0.00 22.26 o 9 5 0 113.57 181.22 51.47 o 10 5 0 22.12 27.26 38.50 o 11 5 0 17.72 54.00 39.52 o 12 5 0 233.49 282.58 44.71 o 0 6 0 625.01 609.21 23.23 o 1 6 0 4.44 20.00 11.60 o 2 6 0 8130.51 8756.16 62.40 o 3 6 0 1214.74 1204.58 31.92 o 4 6 0 587.54 713.11 34.00 o 5 6 0 1668.51 1480.08 46.29 o 6 6 0 1506.81 1300.12 52.39 o 7 6 0 202.73 259.21 46.71 o 8 6 0 324.62 325.20 52.68 o 9 6 0 5.40 0.00 26.96 o 10 6 0 5.70 18.52 33.29 o 11 6 0 4.90 74.02 39.03 o 12 6 0 4.35 30.70 33.10 o 1 7 0 1151.90 1135.23 20.63 o 2 7 0 80.99 89.84 21.92 o 3 7 0 1065.58 1211.26 35.37 o 4 7 0 1618.40 1590.68 42.90 o 5 7 0 11097.68 11204.44 96.56 o 6 7 0 1385.04 1459.47 54.00 o 7 7 0 6.01 22.47 35.02 o 8 7 0 1028.57 985.59 61.92 o 9 7 0 1302.99 1291.91 64.68 o 10 7 0 12.75 0.00 25.24 o 11 7 0 14.48 51.16 38.09 o 12 7 0 51.99 38.32 34.97 o 0 8 0 1592.24 1532.50 32.41 o 1 8 0 411.44 485.95 18.27 o 2 8 0 1516.04 1497.05 35.63 o 3 8 0 647.14 727.09 34.34 o 4 8 0 3929.96 3765.79 59.85 o 5 8 0 251.88 244.41 39.28 o 6 8 0 19.96 37.53 35.95 o 7 8 0 1093.70 973.59 58.08 o 8 8 0 373.87 540.91 54.39 o 9 8 0 357.10 438.65 51.98 o 10 8 0 19.76 0.00 26.33 o 11 8 0 10.96 0.00 16.41 o 1 9 0 64.30 72.77 16.43 o 2 9 0 42.04 64.38 25.13 o 3 9 0 196.48 198.13 30.59 o 4 9 0 259.99 204.32 35.00 o 5 9 0 129.56 140.48 39.04 o 6 9 0 1108.09 1317.25 56.38 o 7 9 0 1.60 47.81 40.55 o 8 9 0 400.99 390.51 52.24 o 9 9 0 383.12 351.51 51.92 o 10 9 0 334.46 305.69 49.04 o 11 9 0 17.48 12.08 27.73 o 0 10 0 326.19 291.60 28.83 o 1 10 0 1670.52 1726.49 91.80 o 2 10 0 66.67 19.19 23.95 o 3 10 0 5122.37 5785.85 71.21 o 4 10 0 585.21 547.85 41.95 o 5 10 0 89.38 128.18 40.63 o 6 10 0 301.34 272.27 47.28 o 7 10 0 162.92 201.30 48.73 o 8 10 0 168.96 119.62 48.25 o 9 10 0 32.54 36.70 38.31 o 10 10 0 534.55 589.97 48.11 o 11 10 0 29.46 0.00 15.34 o 1 11 0 5222.25 5029.62 123.51 o 2 11 0 4832.32 5378.89 70.70 o 3 11 0 2304.70 2189.04 55.29 o 4 11 0 4.25 0.00 0.25 o 5 11 0 82.71 65.89 39.16 o 6 11 0 370.31 495.46 51.58 o 7 11 0 227.61 267.53 49.89 o 8 11 0 581.01 457.95 52.66 o 9 11 0 5.07 26.80 35.09 o 10 11 0 156.63 107.93 41.24 o 11 11 0 87.19 134.53 38.49 o 0 12 0 3965.16 4129.65 63.55 o 1 12 0 4180.75 4043.53 200.99 o 2 12 0 1398.80 1416.17 47.82 o 3 12 0 111.52 122.94 38.22 o 4 12 0 32.07 56.17 36.80 o 5 12 0 258.52 340.43 48.55 o 6 12 0 1068.42 957.98 58.88 o 7 12 0 1330.78 1277.68 60.11 o 8 12 0 269.31 272.98 47.14 o 9 12 0 12.90 0.00 31.10 o 10 12 0 75.26 114.49 38.22 o 1 13 0 890.62 942.10 32.86 o 2 13 0 439.51 352.10 40.76 o 3 13 0 2703.00 2887.66 65.88 o 4 13 0 23.87 0.00 38.36 o 5 13 0 246.84 291.94 47.95 o 6 13 0 45.64 152.28 43.02 o 7 13 0 367.82 360.26 49.22 o 8 13 0 487.09 438.00 49.19 o 9 13 0 166.74 173.23 41.47 o 10 13 0 17.69 21.09 29.68 o 0 14 0 12.17 49.86 34.71 o 1 14 0 829.98 985.53 43.20 o 2 14 0 1282.65 1333.73 53.70 o 3 14 0 768.46 836.48 51.46 o 4 14 0 840.73 858.96 55.72 o 5 14 0 222.53 185.06 48.28 o 6 14 0 0.67 71.54 40.64 o 7 14 0 96.17 110.69 41.83 o 8 14 0 8.06 26.60 33.11 o 9 14 0 117.92 111.56 37.98 o 10 14 0 12.20 10.16 25.39 o 1 15 0 491.37 430.58 58.70 o 2 15 0 602.26 712.88 50.70 o 3 15 0 8.24 38.34 36.98 o 4 15 0 7.41 28.18 34.86 o 5 15 0 370.99 445.54 49.43 o 6 15 0 9.57 67.26 38.99 o 7 15 0 72.34 69.50 38.57 o 8 15 0 135.46 167.77 38.68 o 9 15 0 91.03 132.11 37.25 o 0 16 0 575.93 600.82 50.36 o 1 16 0 135.50 236.19 82.91 o 2 16 0 19.61 48.59 36.65 o 3 16 0 0.99 20.42 32.52 o 4 16 0 1.68 0.00 29.59 o 5 16 0 17.67 0.00 31.24 o 6 16 0 46.59 127.87 40.20 o 7 16 0 289.43 299.79 44.73 o 8 16 0 120.24 101.87 38.18 o 9 16 0 57.47 70.15 36.09 o 1 17 0 136.90 184.12 29.84 o 2 17 0 203.21 284.45 44.33 o 3 17 0 223.22 116.76 45.14 o 4 17 0 133.21 169.66 44.54 o 5 17 0 336.67 391.47 48.31 o 6 17 0 179.87 219.48 42.54 o 7 17 0 67.25 58.04 35.96 o 8 17 0 17.90 16.51 27.43 o 0 18 0 912.24 1008.91 55.19 o 1 18 0 20.41 0.00 19.26 o 2 18 0 447.74 581.72 49.71 o 3 18 0 276.31 346.30 48.14 o 4 18 0 485.20 503.70 47.98 o 5 18 0 29.58 51.07 35.79 o 6 18 0 157.26 172.83 40.04 o 7 18 0 96.14 24.21 31.65 o 1 19 0 64.37 89.39 26.29 o 2 19 0 1.10 0.00 37.30 o 3 19 0 11.66 4.16 19.32 o 4 19 0 196.38 148.62 41.82 o 5 19 0 8.00 0.00 25.40 o 6 19 0 22.97 38.33 32.81 o 7 19 0 3.43 0.00 27.71 o 0 20 0 59.90 67.76 36.30 o 1 20 0 54.41 29.70 49.59 o 2 20 0 29.44 66.83 37.06 o 3 20 0 183.30 183.29 41.15 o 4 20 0 141.32 157.03 39.88 o 5 20 0 21.99 43.34 33.97 o 6 20 0 33.43 0.00 26.57 o 1 21 0 22.77 19.74 37.53 o 2 21 0 42.58 78.47 35.89 o 3 21 0 0.63 29.11 29.80 o 4 21 0 32.56 0.00 25.28 o 5 21 0 3.62 22.47 28.57 o 0 22 0 8.68 34.71 28.77 o 1 22 0 5.73 17.39 17.40 o 2 22 0 5.79 0.00 31.22 o -12 1 1 28.45 48.94 38.94 o -11 1 1 144.48 147.46 48.14 o -10 1 1 18.06 0.00 36.35 o -9 1 1 288.91 370.07 55.54 o -8 1 1 1026.38 1093.88 59.13 o -7 1 1 483.46 635.65 46.44 o -6 1 1 185.31 120.79 33.56 o -5 1 1 221.80 274.01 27.30 o -4 1 1 2628.85 2632.89 37.96 o -3 1 1 12989.09 12246.39 60.67 o -2 1 1 27236.19 28055.64 71.85 o -1 1 1 469.59 461.19 36.97 o 0 1 1 9030.27 8633.45 143.59 o 1 1 1 9230.44 7913.84 277.80 o 2 1 1 27257.94 28416.98 76.87 o 3 1 1 14.20 23.29 15.48 o 4 1 1 1719.77 1692.48 33.16 o 5 1 1 90.81 190.36 27.36 o 6 1 1 479.93 460.26 39.14 o 7 1 1 1863.39 2205.92 62.30 o 8 1 1 1350.21 1447.22 65.40 o 9 1 1 379.23 454.26 55.25 o 10 1 1 149.74 215.23 51.66 o 11 1 1 119.19 188.73 48.65 o 12 1 1 26.37 23.89 33.29 o -12 2 1 123.75 153.78 42.17 o -11 2 1 23.01 0.00 33.75 o -10 2 1 8.87 0.00 42.10 o -9 2 1 76.02 80.15 47.45 o -8 2 1 3262.93 3028.79 75.55 o -7 2 1 4401.69 4933.17 77.29 o -6 2 1 459.16 458.43 38.92 o -5 2 1 983.46 898.42 34.97 o -4 2 1 777.05 726.58 27.76 o -3 2 1 5551.50 5267.07 42.01 o -2 2 1 2501.06 2665.86 26.56 o -1 2 1 34890.18 37201.26 1030.18 o 1 2 1 5561.08 5794.40 91.89 o 3 2 1 196.73 190.41 20.32 o 4 2 1 542.84 535.35 26.20 o 5 2 1 3401.67 3536.54 52.41 o 6 2 1 2623.27 2327.33 53.52 o 7 2 1 346.39 357.71 45.83 o 8 2 1 2419.96 2432.41 73.74 o 9 2 1 25.12 0.00 41.79 o 10 2 1 181.00 76.37 49.39 o 11 2 1 53.06 82.84 43.71 o 12 2 1 29.99 0.00 7.93 o -12 3 1 178.69 237.17 44.52 o -11 3 1 142.85 172.67 48.57 o -10 3 1 55.02 78.89 47.64 o -9 3 1 18.99 140.92 49.44 o -8 3 1 79.74 131.62 47.10 o -7 3 1 281.06 408.05 45.59 o -6 3 1 4599.76 4548.07 65.79 o -5 3 1 592.95 527.78 32.78 o -4 3 1 66.01 112.41 21.23 o -3 3 1 4604.15 4373.23 42.79 o -2 3 1 9717.05 9383.57 50.87 o -1 3 1 4297.43 3691.34 164.75 o 0 3 1 2160.54 2170.31 20.55 o 1 3 1 67109.98 73369.24 1153.49 o 2 3 1 1852.59 2060.16 26.50 o 3 3 1 13.34 8.17 13.87 o 4 3 1 106.77 120.22 22.46 o 5 3 1 4041.94 4295.00 57.88 o 6 3 1 52.08 7.48 22.01 o 7 3 1 307.37 344.93 46.12 o 8 3 1 13.43 0.00 23.44 o 9 3 1 206.90 221.01 52.30 o 10 3 1 261.24 323.00 53.28 o 11 3 1 402.35 328.01 52.48 o 12 3 1 281.85 284.86 45.69 o -12 4 1 365.83 428.61 45.85 o -11 4 1 115.58 75.56 44.01 o -10 4 1 696.48 711.83 58.75 o -9 4 1 167.75 139.76 52.50 o -8 4 1 826.89 928.70 60.03 o -7 4 1 2598.35 2269.41 65.98 o -6 4 1 664.11 632.44 41.56 o -5 4 1 35.71 79.56 27.48 o -4 4 1 4006.86 3906.64 46.70 o -3 4 1 1497.08 1458.48 31.01 o -2 4 1 3882.15 3511.40 37.01 o -1 4 1 1163.84 1179.82 67.99 o 0 4 1 7510.14 7441.62 47.20 o 1 4 1 47332.17 48960.89 1749.70 o 2 4 1 12353.34 12095.76 62.11 o 3 4 1 3821.93 3775.96 42.21 o 4 4 1 10352.83 10633.25 74.61 o 5 4 1 427.16 337.60 32.42 o 6 4 1 768.03 747.68 43.57 o 7 4 1 2929.91 2762.75 69.38 o 8 4 1 22.63 0.00 22.05 o 9 4 1 88.51 106.72 46.87 o 10 4 1 568.74 624.27 57.92 o 11 4 1 18.49 0.00 26.29 o 12 4 1 4.41 25.47 32.67 o -12 5 1 75.60 62.84 38.83 o -11 5 1 305.67 292.55 49.75 o -10 5 1 0.49 0.00 31.06 o -9 5 1 241.68 338.78 54.04 o -8 5 1 303.03 362.59 52.44 o -7 5 1 197.79 200.02 43.53 o -6 5 1 20.77 73.94 33.64 o -5 5 1 572.69 550.18 35.00 o -4 5 1 4371.00 4057.86 51.86 o -3 5 1 563.52 497.69 25.44 o -2 5 1 2155.60 1950.96 33.51 o -1 5 1 72.01 107.79 16.72 o 0 5 1 732.95 760.82 18.05 o 1 5 1 2434.18 2349.63 114.03 o 2 5 1 7807.25 7432.22 54.51 o 3 5 1 1630.89 1551.97 33.63 o 4 5 1 755.41 682.58 31.64 o 5 5 1 1278.60 1237.18 42.52 o 6 5 1 858.87 742.04 46.85 o 7 5 1 155.76 111.69 45.02 o 8 5 1 467.81 521.18 55.35 o 9 5 1 300.70 182.81 51.57 o 10 5 1 4.15 8.11 26.60 o 11 5 1 100.51 134.67 42.60 o 12 5 1 52.95 71.13 38.12 o -12 6 1 86.03 155.95 38.99 o -11 6 1 22.58 0.00 28.28 o -10 6 1 116.11 182.22 48.71 o -9 6 1 151.06 99.50 49.11 o -8 6 1 2322.60 2088.52 73.62 o -7 6 1 1992.14 1915.28 64.38 o -6 6 1 2414.48 2441.96 60.61 o -5 6 1 1510.64 1440.06 45.51 o -4 6 1 800.59 748.26 33.79 o -3 6 1 1732.75 1498.63 34.18 o -2 6 1 1580.96 1695.76 33.99 o -1 6 1 2407.53 2196.78 206.97 o 0 6 1 61.18 73.64 15.85 o 1 6 1 6829.78 6787.22 197.22 o 2 6 1 11595.62 11621.41 72.16 o 3 6 1 4742.51 4444.18 50.61 o 4 6 1 1138.33 1163.60 38.00 o 5 6 1 123.69 88.37 31.56 o 6 6 1 1358.87 1328.64 51.84 o 7 6 1 5784.25 6229.05 93.34 o 8 6 1 43.79 0.00 37.38 o 9 6 1 295.67 151.81 52.26 o 10 6 1 118.82 102.41 46.80 o 11 6 1 36.22 0.99 11.84 o -12 7 1 35.66 69.19 34.68 o -11 7 1 112.79 165.72 43.14 o -10 7 1 26.23 0.00 35.72 o -9 7 1 363.20 433.43 53.17 o -8 7 1 589.00 684.41 59.22 o -7 7 1 47.50 30.63 37.66 o -6 7 1 4479.67 4772.90 75.60 o -5 7 1 74.66 29.46 29.12 o -4 7 1 7189.77 7700.52 74.39 o -3 7 1 65.01 117.44 24.06 o -2 7 1 262.16 214.84 25.12 o -1 7 1 21.39 29.55 14.70 o 0 7 1 4690.58 4387.06 55.60 o 1 7 1 78.71 78.02 15.19 o 2 7 1 509.77 377.39 25.10 o 3 7 1 789.75 912.79 32.78 o 4 7 1 7985.38 7701.00 74.94 o 5 7 1 1198.15 1139.05 47.14 o 6 7 1 1853.70 1887.25 58.69 o 7 7 1 94.28 45.78 41.81 o 8 7 1 41.64 11.48 31.40 o 9 7 1 66.89 121.92 46.43 o 10 7 1 24.85 0.00 35.86 o 11 7 1 96.92 78.38 40.72 o -11 8 1 394.57 432.79 46.31 o -10 8 1 34.35 52.11 40.34 o -9 8 1 17.30 116.39 45.01 o -8 8 1 52.08 105.60 46.05 o -7 8 1 239.88 337.19 48.85 o -6 8 1 220.46 150.58 41.98 o -5 8 1 5.26 6.97 21.48 o -4 8 1 124.45 155.97 31.51 o -3 8 1 852.70 900.67 35.19 o -2 8 1 74.22 88.02 24.62 o -1 8 1 802.63 917.79 36.30 o 0 8 1 57.82 44.32 23.47 o 1 8 1 335.79 424.94 19.36 o 2 8 1 106.25 41.78 23.43 o 3 8 1 1764.18 1690.04 41.78 o 4 8 1 11.78 3.99 16.28 o 5 8 1 214.17 186.04 38.74 o 6 8 1 2543.18 2661.67 67.63 o 7 8 1 115.69 69.43 44.10 o 8 8 1 26.91 0.00 25.82 o 9 8 1 449.89 400.49 53.27 o 10 8 1 37.18 0.00 23.86 o 11 8 1 129.42 186.92 40.47 o -11 9 1 22.48 0.00 22.57 o -10 9 1 41.32 0.00 34.82 o -9 9 1 212.01 244.68 49.27 o -8 9 1 34.45 31.64 38.68 o -7 9 1 718.20 710.18 56.28 o -6 9 1 811.10 845.42 51.76 o -5 9 1 1299.70 1131.12 50.63 o -4 9 1 182.22 127.74 33.13 o -3 9 1 1154.49 1458.03 42.09 o -2 9 1 266.66 196.21 30.61 o -1 9 1 2904.95 3231.28 181.75 o 0 9 1 232.74 271.81 19.29 o 1 9 1 4905.85 4956.19 209.74 o 2 9 1 1712.43 1661.36 41.42 o 3 9 1 88.04 116.16 30.19 o 4 9 1 591.42 526.68 39.34 o 5 9 1 1454.45 1572.43 54.70 o 6 9 1 816.92 757.20 53.25 o 7 9 1 67.90 77.74 44.99 o 8 9 1 157.00 74.07 45.91 o 9 9 1 79.13 36.10 40.09 o 10 9 1 52.58 78.06 39.73 o 11 9 1 198.04 165.84 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