#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013502.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_2013502_Fobs loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Adducts of hexamethylenetetramine with ferrocenecarboxylic acid and ferrocene-1,1'-dicarboxylic acid: multiple disorder in space groups Fmm2 and Cmcm ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m271 _journal_page_last m274 _journal_volume 59 _journal_year 2003 _space_group_IT_number 42 _symmetry_space_group_name_Hall 'F 2 -2' _symmetry_space_group_name_H-M 'F m m 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.9496 _cell_length_b 36.2950 _cell_length_c 7.0643 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7730 _[local]_cod_data_source_file sk1641Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 42 CMZ19 data-set k01140' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.51 _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' '-x, y, z' 'x, -y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' 'x, -y+1/2, z+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, 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 -8 2139.15 2145.15 275.02 o 4 0 -8 1655.32 1569.49 209.93 o 6 0 -8 683.44 779.19 209.78 o 2 2 -8 1333.19 1274.33 214.89 o 4 2 -8 517.52 499.43 139.84 o 0 4 -8 1455.85 1199.49 159.93 o 2 4 -8 882.41 924.21 134.88 o 4 4 -8 297.90 264.66 114.85 o 6 4 -8 243.32 124.83 154.79 o 2 6 -8 1949.14 2229.82 239.98 o 4 6 -8 1654.57 1424.52 194.93 o 6 6 -8 588.30 294.67 189.79 o 4 8 -8 176.95 34.95 114.84 o 0 10 -8 570.11 624.32 84.91 o 2 10 -8 435.52 579.31 134.84 o 4 10 -8 238.26 134.82 134.82 o 0 12 -8 1395.06 1184.41 124.94 o 2 12 -8 926.88 1119.06 164.86 o 4 12 -8 506.23 514.41 149.83 o 0 14 -8 212.99 164.78 64.91 o 2 14 -8 381.27 259.68 124.85 o 4 14 -8 648.42 614.35 184.80 o 2 16 -8 42.18 49.93 124.82 o 4 16 -8 95.93 64.91 174.75 o 0 18 -8 1109.33 734.46 154.89 o 2 18 -8 1201.12 1294.12 199.86 o 0 20 -8 308.16 209.73 114.85 o 0 22 -8 204.70 199.73 139.81 o 3 1 -7 2285.85 2640.86 235.08 o 5 1 -7 1539.02 1689.43 304.90 o 7 1 -7 254.92 289.62 199.74 o 1 3 -7 3553.34 3389.83 295.42 o 3 3 -7 2162.66 2415.54 235.05 o 5 3 -7 2066.86 2050.11 230.01 o 7 3 -7 1474.88 1479.31 279.87 o 1 5 -7 1177.90 1344.28 134.93 o 3 5 -7 1478.87 1299.57 154.95 o 5 5 -7 1292.41 1104.41 234.87 o 7 5 -7 407.47 694.15 214.74 o 1 7 -7 420.42 284.67 69.92 o 3 7 -7 1338.80 1294.42 169.92 o 5 7 -7 1375.82 1139.46 224.89 o 7 7 -7 300.12 304.61 234.70 o 1 9 -7 3005.13 3668.38 310.29 o 3 9 -7 1331.46 1589.27 194.91 o 5 9 -7 863.95 674.42 169.85 o 7 9 -7 1012.11 939.25 224.82 o 1 11 -7 1011.68 1169.19 129.91 o 3 11 -7 586.71 634.33 124.87 o 5 11 -7 364.67 254.69 154.81 o 7 11 -7 310.64 99.87 229.70 o 1 13 -7 716.15 714.33 99.91 o 3 13 -7 364.57 29.96 99.88 o 5 13 -7 57.64 -74.89 139.80 o 7 13 -7 123.44 209.70 184.74 o 1 15 -7 3432.85 3509.04 385.44 o 5 15 -7 727.47 889.13 234.77 o 7 15 -7 816.01 979.07 249.76 o 1 17 -7 1172.53 1349.18 209.87 o 1 19 -7 500.91 534.40 139.84 o 1 21 -7 2480.04 2210.70 355.11 o 3 21 -7 1932.55 1514.82 314.96 o 1 23 -7 497.52 229.74 164.81 o 3 23 -7 483.16 199.77 184.78 o 1 25 -7 203.72 399.46 179.76 o 3 25 -7 234.46 224.70 199.73 o 1 27 -7 727.78 569.43 224.78 o 3 27 -7 347.23 314.60 254.68 o 1 29 -7 484.31 304.64 119.86 o 0 0 -6 2097.69 2046.01 185.09 o 2 0 -6 4153.44 4164.77 310.73 o 4 0 -6 6331.01 7223.76 657.62 o 6 0 -6 3698.92 3029.36 310.45 o 8 0 -6 1051.08 954.29 189.86 o 0 2 -6 735.81 869.30 59.95 o 2 2 -6 1290.64 1509.54 124.96 o 4 2 -6 2403.74 2676.57 250.15 o 6 2 -6 1502.08 1684.48 354.89 o 8 2 -6 639.55 744.23 229.76 o 0 4 -6 191.02 184.76 29.96 o 2 4 -6 1436.52 1444.74 134.98 o 4 4 -6 3724.77 3856.61 435.75 o 6 4 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1171.77 1149.34 169.90 o 2 22 -6 576.98 324.66 124.87 o 4 22 -6 467.01 459.47 174.80 o 0 24 -6 1671.46 1789.63 179.96 o 2 24 -6 2839.72 2786.86 470.31 o 4 24 -6 2549.13 2380.88 470.17 o 0 26 -6 1738.25 1859.65 209.96 o 2 26 -6 1112.63 989.33 169.89 o 4 26 -6 716.21 894.12 179.82 o 6 26 -6 758.46 494.51 164.84 o 0 28 -6 446.46 399.53 154.82 o 2 28 -6 400.06 569.31 184.78 o 4 28 -6 396.41 274.66 249.69 o 0 30 -6 1867.76 1809.71 419.93 o 2 30 -6 1083.31 1164.15 184.86 o 4 30 -6 375.24 279.65 234.71 o 0 32 -6 1095.76 1164.14 174.87 o 2 32 -6 1027.98 834.34 294.77 o 4 32 -6 762.18 744.26 174.83 o 0 34 -6 168.24 194.73 199.72 o 2 34 -6 271.51 279.63 134.82 o 1 1 -5 2267.01 2377.43 145.15 o 3 1 -5 2824.92 3244.66 195.28 o 5 1 -5 2658.41 2757.69 290.28 o 7 1 -5 1172.99 1094.42 189.90 o 9 1 -5 453.98 589.31 74.91 o 1 3 -5 9649.59 9349.72 529.80 o 3 3 -5 10711.00 11539.12 656.21 o 5 3 -5 6036.46 6285.67 572.34 o 7 3 -5 2142.74 2175.57 190.05 o 9 3 -5 957.90 879.30 169.86 o 1 5 -5 3020.36 3120.63 190.34 o 3 5 -5 547.41 674.37 94.91 o 5 5 -5 38.76 -14.98 109.84 o 7 5 -5 217.93 134.82 159.79 o 9 5 -5 567.29 634.31 149.84 o 5 7 -5 1085.65 829.58 149.92 o 7 7 -5 468.04 314.65 154.83 o 9 7 -5 483.51 529.39 64.93 o 1 9 -5 4290.69 4493.58 230.70 o 9 9 -5 1089.09 1319.06 194.86 o 1 11 -5 4792.62 4886.76 471.62 o 3 11 -5 1754.38 1755.37 195.04 o 9 11 -5 921.50 989.17 179.85 o 1 13 -5 2552.47 2567.73 200.21 o 3 13 -5 466.53 429.55 124.87 o 9 13 -5 246.91 199.73 229.69 o 1 15 -5 6108.23 5966.44 572.54 o 3 15 -5 7915.04 8036.56 854.95 o 7 15 -5 2549.33 2591.21 580.27 o 9 15 -5 1141.20 889.38 254.82 o 1 17 -5 3250.65 3164.97 245.39 o 3 17 -5 3007.63 3319.02 340.41 o 5 17 -5 1556.23 1604.67 244.95 o 7 17 -5 1218.09 1234.29 289.83 o 9 17 -5 514.60 144.83 204.77 o 1 19 -5 2310.60 2156.33 145.09 o 3 19 -5 1031.74 1274.24 164.90 o 5 19 -5 324.46 434.46 134.83 o 7 19 -5 338.68 274.66 169.79 o 9 19 -5 380.51 144.82 224.72 o 1 21 -5 2715.47 3503.17 330.30 o 3 21 -5 5710.99 6722.50 607.03 o 5 21 -5 4695.89 4655.36 410.91 o 7 21 -5 1219.72 1019.38 219.87 o 9 21 -5 375.86 474.41 204.74 o 1 23 -5 806.16 804.35 104.91 o 3 23 -5 1516.17 1779.56 269.93 o 5 23 -5 2174.10 2590.48 275.05 o 7 23 -5 995.27 1089.14 249.80 o 1 25 -5 231.15 284.63 99.87 o 3 25 -5 264.50 674.13 219.72 o 5 25 -5 605.86 769.20 234.75 o 7 25 -5 458.06 329.61 164.81 o 1 27 -5 1859.53 1959.98 195.00 o 3 27 -5 3619.64 3419.49 535.70 o 5 27 -5 2541.10 2450.91 260.10 o 7 27 -5 674.75 629.35 149.84 o 1 29 -5 1177.88 1404.18 244.86 o 3 29 -5 376.05 314.62 159.81 o 5 29 -5 209.19 144.80 159.78 o 7 29 -5 369.95 339.57 144.82 o 1 31 -5 233.08 279.63 109.85 o 3 31 -5 115.31 124.82 129.82 o 5 31 -5 67.41 4.99 134.80 o 1 33 -5 3102.72 3487.67 360.28 o 3 33 -5 1023.99 959.26 149.88 o 5 33 -5 583.17 494.45 149.83 o 1 35 -5 1796.95 1454.67 234.95 o 3 35 -5 1153.81 1014.29 164.88 o 1 37 -5 292.70 294.62 114.85 o 3 37 -5 88.00 -74.89 149.78 o 1 39 -5 2349.80 1715.13 235.02 o 0 0 -4 49276.05 52241.52 3758.92 o 2 0 -4 31414.73 30213.40 2088.34 o 4 0 -4 10471.43 9983.08 722.46 o 6 0 -4 4804.50 5111.18 225.71 o 8 0 -4 2291.76 2466.02 130.05 o 10 0 -4 1153.11 989.35 109.93 o 0 2 -4 4567.60 4767.79 236.13 o 2 2 -4 5932.99 5886.48 447.78 o 4 2 -4 4947.62 4824.88 366.51 o 6 2 -4 953.10 1069.39 64.96 o 8 2 -4 63.13 154.78 54.92 o 10 2 -4 269.81 339.56 74.90 o 0 4 -4 8360.00 9548.21 499.88 o 6 4 -4 1822.74 2325.61 270.07 o 8 4 -4 880.73 879.32 74.94 o 10 4 -4 383.87 329.60 74.91 o 0 6 -4 8856.21 7955.93 656.68 o 8 6 -4 1198.42 1334.32 89.95 o 10 6 -4 855.67 814.28 99.91 o 0 8 -4 6500.19 5548.11 548.77 o 2 8 -4 4038.57 3918.61 301.05 o 8 8 -4 643.23 609.41 74.93 o 10 8 -4 387.52 304.63 74.91 o 0 10 -4 1226.73 940.04 120.00 o 2 10 -4 1860.94 1886.38 140.10 o 8 10 -4 297.52 324.59 69.91 o 10 10 -4 59.65 154.77 69.90 o 0 12 -4 17231.36 17060.36 1014.04 o 2 12 -4 5873.03 5126.97 387.04 o 4 12 -4 3947.35 3098.05 330.86 o 8 12 -4 3970.57 4011.69 300.50 o 10 12 -4 1329.80 1319.26 154.91 o 0 14 -4 1022.70 1159.63 79.97 o 2 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243.02 239.68 89.88 o 0 42 -4 1334.28 1179.29 169.90 o 1 1 -3 9438.64 9873.00 670.04 o 3 1 -3 1790.24 1687.00 160.19 o 5 1 -3 1089.63 1074.80 84.98 o 7 1 -3 891.33 779.51 59.96 o 9 1 -3 542.69 444.53 74.92 o 11 1 -3 452.24 549.35 109.87 o 1 3 -3 25992.16 26252.80 2613.28 o 5 3 -3 16994.32 17352.60 1237.65 o 7 3 -3 6470.54 6737.19 301.44 o 9 3 -3 2765.08 2827.18 205.16 o 11 3 -3 970.31 1084.12 179.85 o 1 5 -3 4738.01 4811.37 417.72 o 5 5 -3 6303.46 6503.28 492.90 o 7 5 -3 1705.89 2030.30 120.02 o 9 5 -3 846.67 674.45 89.93 o 11 5 -3 173.72 94.87 84.88 o 1 7 -3 6315.97 6365.59 605.29 o 3 7 -3 1967.73 1937.48 140.18 o 5 7 -3 4681.41 4758.56 346.35 o 7 7 -3 2650.74 2958.06 150.16 o 9 7 -3 419.52 404.53 79.91 o 11 7 -3 80.83 -4.99 79.88 o 1 9 -3 12652.57 11784.21 921.36 o 3 9 -3 8387.46 7392.44 656.43 o 5 9 -3 4447.42 4887.17 466.64 o 7 9 -3 3945.78 4204.29 385.85 o 9 9 -3 2646.82 2821.77 260.16 o 11 9 -3 917.29 829.29 119.90 o 1 11 -3 3936.89 3695.84 261.12 o 3 11 -3 4001.13 3307.29 346.29 o 5 11 -3 2885.46 2779.64 185.31 o 7 11 -3 1403.07 1589.68 134.97 o 9 11 -3 583.50 824.14 124.87 o 11 11 -3 249.61 299.60 109.85 o 1 13 -3 4060.40 4172.23 381.58 o 3 13 -3 2893.30 2655.61 200.42 o 5 13 -3 999.79 904.61 119.95 o 7 13 -3 372.51 389.55 64.92 o 9 13 -3 69.28 179.74 84.88 o 1 15 -3 24114.34 24486.30 1760.79 o 3 15 -3 5472.63 5432.09 542.71 o 5 15 -3 2698.14 2378.04 155.20 o 7 15 -3 3891.57 4133.03 325.63 o 9 15 -3 2652.54 2906.58 320.17 o 11 15 -3 1132.05 1334.03 189.86 o 1 17 -3 6755.51 7500.85 971.59 o 3 17 -3 8942.34 9647.43 877.50 o 5 17 -3 6173.08 6399.53 381.76 o 7 17 -3 2240.47 2361.03 205.09 o 9 17 -3 973.81 874.33 134.90 o 11 17 -3 298.80 309.60 114.85 o 1 19 -3 7272.80 8302.29 573.96 o 3 19 -3 3878.46 4271.45 350.94 o 5 19 -3 2832.23 2903.53 245.30 o 7 19 -3 428.39 544.38 69.92 o 9 19 -3 449.03 359.58 114.87 o 1 21 -3 15322.80 17472.32 2243.68 o 3 21 -3 7625.13 7718.57 684.31 o 5 21 -3 5592.97 5901.57 336.23 o 7 21 -3 4513.50 5456.98 400.88 o 9 21 -3 1883.99 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