#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180894 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103439.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_2103439_Fobs loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 786 _journal_page_last 802 _journal_volume 58 _journal_year 2002 _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 99.058 _cell_angle_gamma 90.000 _cell_length_a 5.9880 _cell_length_b 19.4750 _cell_length_c 13.4340 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8385 _cod_data_source_file na0136VIsup7.hkl _cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0119 CMZ-10 Fc-piperine (1:1) kl0181' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.64 _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 22433.45 18435.85 969.32 o 2 0 0 4606.64 4434.86 207.04 o 3 0 0 1236.11 1456.33 82.34 o 4 0 0 143.19 228.21 49.41 o 5 0 0 4393.71 4679.54 519.95 o 6 0 0 2428.70 2272.72 374.08 o 7 0 0 102.72 129.40 84.70 o 1 1 0 0.02 9.41 2.35 o 2 1 0 0.06 0.00 4.71 o 3 1 0 0.70 18.82 7.06 o 4 1 0 32.15 21.17 14.12 o 5 1 0 289.12 249.39 44.70 o 6 1 0 148.40 98.81 49.41 o 7 1 0 9.89 37.64 65.88 o 1 2 0 42699.42 40901.90 2173.91 o 2 2 0 67.68 61.17 7.06 o 3 2 0 70.08 77.64 9.41 o 4 2 0 99.10 124.69 14.12 o 5 2 0 382.97 369.38 47.05 o 6 2 0 1140.58 1108.13 98.81 o 7 2 0 39.07 -40.00 84.70 o 1 3 0 453.91 479.95 23.53 o 2 3 0 159.78 138.81 11.76 o 3 3 0 86.99 101.17 11.76 o 4 3 0 4.68 9.41 9.41 o 5 3 0 12.60 16.47 16.47 o 6 3 0 2.05 30.59 47.05 o 0 4 0 28289.19 25905.71 1206.94 o 1 4 0 2347.24 2371.53 87.05 o 2 4 0 1073.47 1075.19 42.35 o 3 4 0 490.57 519.95 32.94 o 4 4 0 1790.56 1773.95 72.93 o 5 4 0 1624.81 1693.95 84.70 o 6 4 0 979.26 938.73 103.52 o 1 5 0 862.70 783.45 44.70 o 2 5 0 357.41 378.79 44.70 o 3 5 0 677.60 647.00 32.94 o 4 5 0 381.83 357.61 21.17 o 5 5 0 6.12 4.71 14.12 o 6 5 0 187.44 141.16 23.53 o 0 6 0 28939.61 27291.46 1150.48 o 1 6 0 6382.46 5695.92 312.91 o 2 6 0 189.67 287.03 25.88 o 3 6 0 456.47 482.31 37.64 o 4 6 0 1145.75 1211.65 49.41 o 5 6 0 5253.04 5825.32 296.44 o 6 6 0 1404.31 1515.15 82.34 o 1 7 0 398.46 381.14 32.94 o 2 7 0 282.50 242.33 23.53 o 3 7 0 314.05 310.56 23.53 o 4 7 0 2.72 4.71 16.47 o 5 7 0 39.78 37.64 18.82 o 6 7 0 28.36 23.53 21.17 o 1 8 0 916.31 785.81 61.17 o 2 8 0 1.69 -7.06 16.47 o 3 8 0 526.90 607.00 65.88 o 4 8 0 1090.04 1129.30 72.93 o 5 8 0 421.85 503.48 47.05 o 6 8 0 1088.59 1105.77 82.34 o 1 9 0 835.01 811.69 54.11 o 2 9 0 956.61 988.14 49.41 o 3 9 0 282.22 251.74 30.59 o 4 9 0 307.11 348.20 63.52 o 5 9 0 39.11 77.64 18.82 o 6 9 0 10.73 -11.76 21.17 o 1 10 0 2725.93 2510.34 94.11 o 2 10 0 669.68 677.58 63.52 o 3 10 0 64.60 63.52 35.29 o 4 10 0 1867.20 1936.28 108.22 o 5 10 0 1257.47 1338.69 72.93 o 6 10 0 65.37 136.46 32.94 o 1 11 0 1069.67 915.21 84.70 o 2 11 0 1193.25 1077.54 87.05 o 3 11 0 2110.40 2143.32 96.46 o 4 11 0 1341.66 1359.87 68.23 o 5 11 0 189.02 181.16 32.94 o 6 11 0 72.85 65.88 35.29 o 0 12 0 2615.28 2585.63 141.16 o 1 12 0 225.19 169.40 47.05 o 2 12 0 316.65 341.14 54.11 o 3 12 0 445.79 411.72 32.94 o 4 12 0 123.27 145.87 30.59 o 5 12 0 507.43 564.65 70.58 o 6 12 0 313.37 303.50 44.70 o 1 13 0 21.76 -30.59 30.59 o 2 13 0 506.53 369.38 58.82 o 3 13 0 384.39 367.02 35.29 o 4 13 0 79.46 56.47 28.23 o 5 13 0 14.37 30.59 32.94 o 0 14 0 1658.54 1519.85 103.52 o 1 14 0 1579.98 1536.32 89.40 o 2 14 0 95.14 25.88 49.41 o 3 14 0 233.53 164.69 30.59 o 4 14 0 74.42 91.76 37.64 o 5 14 0 111.14 117.64 35.29 o 1 15 0 1710.00 1715.13 103.52 o 2 15 0 1003.06 1105.77 110.58 o 3 15 0 548.22 581.12 44.70 o 4 15 0 370.97 331.73 42.35 o 5 15 0 117.96 87.05 44.70 o 1 16 0 178.61 197.63 54.11 o 2 16 0 333.86 343.50 47.05 o 3 16 0 263.80 221.15 42.35 o 4 16 0 94.33 84.70 42.35 o 5 16 0 124.30 134.10 47.05 o 1 17 0 1170.62 1183.41 112.93 o 2 17 0 1119.55 1261.05 96.46 o 3 17 0 200.35 247.03 42.35 o 4 17 0 613.56 726.99 65.88 o 0 18 0 10.77 -42.35 61.17 o 1 18 0 82.03 21.17 49.41 o 2 18 0 65.70 49.41 47.05 o 3 18 0 32.46 -16.47 40.00 o 4 18 0 38.72 -30.59 37.64 o 1 19 0 327.05 308.21 65.88 o 2 19 0 427.11 404.67 89.40 o 3 19 0 578.72 543.48 61.17 o 4 19 0 102.08 117.64 49.41 o 0 20 0 39.96 87.05 58.82 o 1 20 0 106.39 127.05 58.82 o 2 20 0 37.43 87.05 103.52 o 3 20 0 52.59 21.17 58.82 o 1 21 0 287.38 256.45 63.52 o 2 21 0 1179.59 1098.72 108.22 o 3 21 0 667.04 724.64 112.93 o 0 22 0 18.71 37.64 68.23 o 1 22 0 3.68 -103.52 103.52 o 2 22 0 93.44 21.17 77.64 o -7 1 1 201.62 79.99 63.52 o -6 1 1 0.51 -47.05 47.05 o -5 1 1 719.84 741.10 65.88 o -4 1 1 1959.50 2018.63 148.22 o -3 1 1 3344.82 3253.80 145.87 o -2 1 1 4123.37 4086.66 138.81 o -1 1 1 5509.56 4935.99 303.50 o 1 1 1 4937.58 4858.35 183.51 o 2 1 1 3040.38 3096.17 108.22 o 3 1 1 3277.62 3187.93 108.22 o 4 1 1 1709.25 1658.66 84.70 o 5 1 1 685.00 510.54 61.17 o 6 1 1 7.28 9.41 49.41 o -7 2 1 8.94 61.17 58.82 o -6 2 1 18.60 -18.82 54.11 o -5 2 1 100.81 96.46 35.29 o -4 2 1 196.50 199.98 16.47 o -3 2 1 346.07 362.32 16.47 o -2 2 1 44.11 63.52 7.06 o -1 2 1 67.78 79.99 11.76 o 1 2 1 1996.61 1900.99 75.29 o 2 2 1 264.78 287.03 14.12 o 3 2 1 216.25 258.80 16.47 o 4 2 1 3.98 -9.41 14.12 o 5 2 1 90.13 58.82 23.53 o 6 2 1 12.71 -4.71 23.53 o -7 3 1 304.28 263.50 77.64 o -6 3 1 0.38 42.35 44.70 o -5 3 1 1326.33 1388.10 112.93 o -4 3 1 1786.72 1788.06 68.23 o -3 3 1 286.40 232.92 16.47 o -2 3 1 1273.52 1122.24 40.00 o -1 3 1 9228.59 8930.90 439.96 o 0 3 1 0.03 11.76 7.06 o 1 3 1 8675.23 8655.63 310.56 o 2 3 1 1403.74 1333.99 47.05 o 3 3 1 9.07 9.41 9.41 o 4 3 1 1897.87 1959.81 70.58 o 5 3 1 1813.90 1938.64 105.87 o 6 3 1 11.23 -25.88 49.41 o -6 4 1 95.11 141.16 51.76 o -5 4 1 3.15 -14.12 21.17 o -4 4 1 42.25 44.70 11.76 o -3 4 1 3007.57 3373.79 145.87 o -2 4 1 312.45 334.09 23.53 o -1 4 1 1869.80 1696.31 103.52 o 0 4 1 1350.15 1246.94 68.23 o 1 4 1 480.89 461.13 25.88 o 2 4 1 2007.33 2018.63 89.40 o 3 4 1 11.70 18.82 11.76 o 4 4 1 120.78 129.40 16.47 o 5 4 1 21.01 7.06 14.12 o 6 4 1 35.38 63.52 25.88 o -6 5 1 4.24 63.52 47.05 o -5 5 1 375.90 376.43 21.17 o -4 5 1 2803.76 2889.13 94.11 o -3 5 1 3127.03 2915.01 103.52 o -2 5 1 6145.35 5601.81 223.51 o -1 5 1 3393.94 3138.52 136.46 o 0 5 1 60.16 70.58 18.82 o 1 5 1 6063.77 5997.06 343.50 o 2 5 1 6470.57 6629.94 230.57 o 3 5 1 5106.54 5128.91 190.57 o 4 5 1 2816.21 2915.01 136.46 o 5 5 1 312.12 338.79 23.53 o 6 5 1 19.74 -2.35 28.23 o -6 6 1 147.72 98.81 28.23 o -5 6 1 0.77 9.41 11.76 o -4 6 1 99.75 98.81 18.82 o -3 6 1 33.61 42.35 16.47 o -2 6 1 73.04 54.11 16.47 o 0 6 1 2672.97 2599.75 167.04 o 2 6 1 202.86 218.80 16.47 o 3 6 1 18.50 25.88 16.47 o 4 6 1 5.30 18.82 16.47 o 5 6 1 599.89 574.06 30.59 o 6 6 1 241.63 237.62 28.23 o -6 7 1 245.32 247.03 21.17 o -5 7 1 6.42 -9.41 14.12 o -4 7 1 15.73 28.23 16.47 o -3 7 1 1522.72 1432.80 70.58 o -2 7 1 217.91 148.22 18.82 o -1 7 1 955.09 1028.14 40.00 o 0 7 1 11.85 37.64 21.17 o 1 7 1 1844.21 2103.32 87.05 o 2 7 1 825.90 755.22 42.35 o 3 7 1 1892.98 1903.34 115.28 o 4 7 1 16.55 32.94 14.12 o 5 7 1 49.45 44.70 16.47 o 6 7 1 87.05 70.58 25.88 o -6 8 1 190.42 239.98 25.88 o -5 8 1 1920.31 1924.52 89.40 o -4 8 1 755.71 750.52 47.05 o -3 8 1 766.32 877.56 58.82 o -2 8 1 105.54 134.10 16.47 o -1 8 1 397.23 451.72 30.59 o 0 8 1 794.46 616.41 63.52 o 1 8 1 1059.97 974.02 47.05 o 2 8 1 490.00 571.71 30.59 o 3 8 1 34.69 -4.71 32.94 o 4 8 1 547.37 538.77 37.64 o 5 8 1 33.88 94.11 28.23 o 6 8 1 184.79 143.52 28.23 o -6 9 1 19.89 -9.41 21.17 o -5 9 1 20.68 23.53 21.17 o -4 9 1 1096.32 957.55 72.93 o -3 9 1 283.63 247.03 25.88 o -2 9 1 728.04 599.94 32.94 o -1 9 1 749.37 571.71 35.29 o 0 9 1 136.91 94.11 30.59 o 1 9 1 2462.95 2402.12 131.75 o 2 9 1 1713.42 1724.54 65.88 o 3 9 1 749.91 745.81 51.76 o 4 9 1 2098.44 2338.60 122.34 o 5 9 1 46.24 91.76 25.88 o 6 9 1 76.84 35.29 28.23 o -6 10 1 329.43 317.62 42.35 o -5 10 1 745.47 731.69 72.93 o -4 10 1 2507.00 2284.48 357.61 o -3 10 1 141.79 112.93 23.53 o -2 10 1 6.80 -11.76 21.17 o -1 10 1 342.68 254.09 32.94 o 0 10 1 481.53 345.85 56.47 o 1 10 1 4651.47 4764.24 251.74 o 2 10 1 1777.09 1821.00 94.11 o 3 10 1 327.81 279.97 28.23 o 4 10 1 284.29 294.09 32.94 o 5 10 1 621.64 686.99 51.76 o 6 10 1 19.60 32.94 35.29 o -6 11 1 40.76 28.23 30.59 o -5 11 1 157.92 87.05 40.00 o -4 11 1 13.19 63.52 28.23 o -3 11 1 1209.02 1190.47 61.17 o -2 11 1 3523.94 3545.54 228.21 o -1 11 1 1241.74 1117.54 63.52 o 0 11 1 576.47 719.93 58.82 o 2 11 1 1421.93 1578.67 131.75 o 3 11 1 4446.62 4578.38 185.86 o 4 11 1 1315.76 1249.29 94.11 o 5 11 1 541.46 541.12 47.05 o 6 11 1 43.50 47.05 32.94 o -6 12 1 186.50 174.10 42.35 o -5 12 1 316.37 254.09 40.00 o -4 12 1 65.53 87.05 32.94 o -3 12 1 10.90 9.41 30.59 o -2 12 1 597.63 536.42 51.76 o -1 12 1 130.96 91.76 30.59 o 0 12 1 3299.65 3192.63 117.64 o 1 12 1 1494.48 1296.34 89.40 o 3 12 1 0.49 -14.12 23.53 o 4 12 1 97.14 94.11 32.94 o 5 12 1 17.57 16.47 23.53 o -5 13 1 38.91 32.94 37.64 o -4 13 1 58.18 68.23 28.23 o -3 13 1 297.78 263.50 32.94 o -2 13 1 678.74 576.41 56.47 o -1 13 1 87.28 75.29 42.35 o 0 13 1 127.26 122.34 32.94 o 1 13 1 177.98 136.46 32.94 o 2 13 1 194.69 216.45 47.05 o 3 13 1 113.89 124.69 30.59 o 4 13 1 394.98 345.85 49.41 o 5 13 1 55.85 42.35 37.64 o -5 14 1 814.56 804.63 72.93 o -4 14 1 415.71 388.20 42.35 o -3 14 1 198.98 148.22 30.59 o -2 14 1 453.94 409.37 63.52 o -1 14 1 995.48 988.14 61.17 o 0 14 1 2660.18 2719.74 131.75 o 1 14 1 2815.63 2776.20 178.81 o 2 14 1 205.83 169.40 42.35 o 3 14 1 3.87 30.59 25.88 o 4 14 1 59.71 82.34 32.94 o 5 14 1 576.51 647.00 68.23 o -5 15 1 19.88 54.11 37.64 o -4 15 1 189.35 183.51 47.05 o -3 15 1 647.97 531.71 63.52 o -2 15 1 1302.14 1251.64 110.58 o -1 15 1 1042.43 969.32 72.93 o 0 15 1 0.29 35.29 23.53 o 1 15 1 366.09 336.44 49.41 o 2 15 1 1.67 61.17 37.64 o 3 15 1 709.09 712.87 65.88 o 4 15 1 398.75 449.37 56.47 o 5 15 1 35.99 23.53 35.29 o -5 16 1 517.67 416.43 61.17 o -4 16 1 370.76 367.02 44.70 o -3 16 1 162.10 148.22 37.64 o -1 16 1 126.82 150.57 44.70 o 0 16 1 1889.98 1985.69 117.64 o 1 16 1 1611.78 1496.33 122.34 o 2 16 1 262.43 230.57 51.76 o 3 16 1 192.43 249.39 49.41 o 4 16 1 393.50 348.20 56.47 o 5 16 1 652.34 675.23 91.76 o -4 17 1 1.05 -28.23 37.64 o -3 17 1 263.09 190.57 40.00 o -2 17 1 2081.49 2018.63 157.63 o -1 17 1 1050.18 952.85 79.99 o 0 17 1 123.38 167.04 42.35 o 1 17 1 4.90 18.82 37.64 o 2 17 1 28.37 54.11 44.70 o 3 17 1 37.39 51.76 42.35 o 4 17 1 273.48 305.85 49.41 o -4 18 1 9.15 -40.00 40.00 o -3 18 1 28.98 -35.29 35.29 o -2 18 1 317.57 221.15 77.64 o -1 18 1 260.45 251.74 51.76 o 0 18 1 65.51 82.34 49.41 o 1 18 1 17.94 -11.76 44.70 o 2 18 1 96.54 96.46 47.05 o 3 18 1 132.31 77.64 40.00 o 4 18 1 115.93 68.23 58.82 o -4 19 1 1.29 63.52 44.70 o -3 19 1 179.59 129.40 47.05 o -2 19 1 88.14 96.46 72.93 o -1 19 1 121.65 108.22 56.47 o 0 19 1 17.12 54.11 56.47 o 1 19 1 14.49 44.70 54.11 o 2 19 1 0.73 28.23 51.76 o 3 19 1 12.33 75.29 58.82 o -3 20 1 13.82 37.64 49.41 o -2 20 1 13.10 -18.82 91.76 o -1 20 1 267.71 378.79 61.17 o 0 20 1 2221.69 2566.81 181.16 o 1 20 1 692.40 663.46 112.93 o 2 20 1 12.80 58.82 56.47 o 3 20 1 2.79 7.06 51.76 o -3 21 1 1.24 21.17 51.76 o -1 21 1 19.66 11.76 61.17 o 0 21 1 128.23 162.34 68.23 o 1 21 1 0.05 101.17 94.11 o -2 22 1 266.49 289.38 82.34 o -1 22 1 555.49 536.42 84.70 o 0 22 1 304.05 350.55 75.29 o 1 22 1 474.80 432.90 77.64 o 2 22 1 515.21 541.12 89.40 o 0 23 1 17.09 49.41 72.93 o -7 0 2 325.42 390.55 105.87 o -6 0 2 1195.52 1206.94 171.75 o -5 0 2 2106.88 2143.32 225.86 o -4 0 2 808.91 943.44 105.87 o -3 0 2 19.78 -21.17 28.23 o -2 0 2 2109.97 2190.38 164.69 o -1 0 2 24126.99 23011.88 875.21 o 1 0 2 31183.53 28703.09 1656.31 o 2 0 2 16.40 11.76 9.41 o 3 0 2 116.00 129.40 16.47 o 4 0 2 686.31 675.23 42.35 o 5 0 2 3034.21 3402.02 202.33 o 6 0 2 3200.86 3284.39 458.78 o -7 1 2 25.98 40.00 61.17 o -6 1 2 664.17 686.99 75.29 o -5 1 2 248.06 178.81 42.35 o -4 1 2 42.88 51.76 25.88 o -3 1 2 21.24 32.94 18.82 o -2 1 2 61.85 56.47 7.06 o -1 1 2 9670.63 9356.74 301.15 o 1 1 2 14677.48 14233.91 484.66 o 2 1 2 571.57 607.00 21.17 o 3 1 2 399.02 479.95 21.17 o 4 1 2 10.58 4.71 14.12 o 5 1 2 79.86 56.47 18.82 o 6 1 2 114.84 75.29 58.82 o -7 2 2 225.81 131.75 65.88 o -6 2 2 817.51 806.98 89.40 o -5 2 2 1260.78 1355.16 105.87 o -4 2 2 1284.84 1522.20 101.17 o -3 2 2 5.05 2.35 7.06 o -2 2 2 349.84 319.97 16.47 o -1 2 2 2330.77 2232.72 75.29 o 0 2 2 6516.29 6368.79 298.79 o 1 2 2 83.33 84.70 7.06 o 2 2 2 1199.73 1221.06 47.05 o 3 2 2 451.10 458.78 25.88 o 4 2 2 688.78 691.70 32.94 o 5 2 2 816.73 934.03 58.82 o 6 2 2 95.49 131.75 54.11 o -7 3 2 136.45 -42.35 58.82 o -6 3 2 0.48 -47.05 47.05 o -5 3 2 5.18 18.82 35.29 o -4 3 2 12.07 2.35 9.41 o -3 3 2 85.31 110.58 9.41 o -2 3 2 2836.66 2915.01 103.52 o -1 3 2 15.15 11.76 7.06 o 0 3 2 7660.79 7735.72 319.97 o 1 3 2 532.05 496.42 21.17 o 2 3 2 187.17 178.81 11.76 o 3 3 2 1.33 -4.71 11.76 o 4 3 2 436.87 456.43 28.23 o 5 3 2 14.00 30.59 18.82 o 6 3 2 11.25 25.88 28.23 o -7 4 2 352.83 364.67 103.52 o -6 4 2 590.30 618.76 70.58 o -5 4 2 1778.56 1910.40 157.63 o -4 4 2 981.03 990.49 40.00 o -3 4 2 69.06 68.23 14.12 o -2 4 2 5180.94 5267.72 207.04 o -1 4 2 1626.48 1508.09 98.81 o 0 4 2 786.18 745.81 32.94 o 1 4 2 4975.61 5114.80 181.16 o 2 4 2 384.08 357.61 16.47 o 3 4 2 934.48 1021.08 40.00 o 4 4 2 2810.10 2990.30 96.46 o 5 4 2 600.49 639.94 37.64 o 6 4 2 467.01 461.13 37.64 o -6 5 2 432.67 352.91 75.29 o -5 5 2 7.61 -9.41 18.82 o -4 5 2 180.77 167.04 14.12 o -3 5 2 4432.48 4557.20 207.04 o -2 5 2 55.44 35.29 14.12 o -1 5 2 2611.49 2484.46 127.05 o 0 5 2 652.39 618.76 30.59 o 1 5 2 10.21 11.76 16.47 o 2 5 2 40.06 28.23 14.12 o 3 5 2 476.12 475.25 23.53 o 4 5 2 37.53 7.06 16.47 o 5 5 2 3.44 0.00 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