#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018798.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_2018798_Fobs loop_ _publ_author_name 'Fonrouge, Ana' 'Cecchi, Florencia' 'Albor\'es, Pablo' 'Baggio, Ricardo' 'Cukiernik, Fabio D.' _publ_section_title ; Relative influence of noncovalent interactions on the melting points of a homologous series of 1,2-dibromo-4,5-dialkoxybenzenes ; _journal_coeditor_code UK3060 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 204 _journal_page_last 208 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.216 _cell_angle_gamma 90.000 _cell_length_a 67.0788 _cell_length_b 4.4717 _cell_length_c 18.2399 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.8062 _cod_data_source_file uk3060IIsup2.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_3_monoc_bis_abs in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 662.64 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 70244.70 70212.07 1328.53 o 8 0 0 7907.15 7071.85 242.60 o 10 0 0 17205.29 16879.08 586.84 o 12 0 0 13867.75 13314.51 376.22 o 14 0 0 8713.31 9197.70 75.13 o 16 0 0 13863.82 14785.21 169.46 o 18 0 0 5.74 52.19 15.72 o 20 0 0 3816.95 3630.53 89.94 o 22 0 0 4728.11 5487.73 85.13 o 24 0 0 1165.75 1381.80 37.92 o 26 0 0 1459.99 1730.72 45.72 o 28 0 0 1203.15 1037.56 48.83 o 30 0 0 59051.93 66274.81 2431.51 o 32 0 0 89125.88 99418.55 1659.82 o 34 0 0 90143.96 100663.77 795.00 o 36 0 0 120604.58 135113.33 973.47 o 38 0 0 89946.87 98029.70 1053.20 o 40 0 0 77202.68 80033.12 2073.54 o 42 0 0 48621.39 52478.21 522.08 o 44 0 0 46909.41 51803.06 3924.24 o 46 0 0 40245.75 45389.53 3612.73 o 48 0 0 43618.13 48205.01 4107.84 o 50 0 0 24242.35 26560.40 2824.66 o 52 0 0 13468.79 14936.66 1748.27 o 54 0 0 387.56 383.06 70.81 o 56 0 0 16254.20 20802.36 408.00 o 58 0 0 2237.59 2447.52 63.72 o 60 0 0 31.84 72.14 35.97 o 62 0 0 2.48 -15.06 36.38 o 64 0 0 1085.11 1004.91 39.95 o 66 0 0 28.32 28.91 36.26 o 68 0 0 58.61 17.67 33.10 o 70 0 0 295.02 233.76 39.62 o 72 0 0 2513.50 2703.48 94.75 o 74 0 0 8502.33 9133.61 184.60 o 76 0 0 13057.05 14104.41 789.78 o 78 0 0 13629.44 14747.29 1086.84 o 80 0 0 9682.63 10686.40 153.49 o 1 1 0 752.59 837.44 23.73 o 3 1 0 4662.35 5266.00 369.67 o 5 1 0 13570.51 13973.94 525.81 o 7 1 0 145468.05 153492.91 7805.70 o 9 1 0 46002.95 47737.36 1927.94 o 11 1 0 15009.74 13947.81 828.73 o 13 1 0 9189.30 8977.96 390.45 o 15 1 0 21832.71 22496.90 191.62 o 17 1 0 14588.75 14860.87 486.11 o 19 1 0 14343.26 14423.59 568.54 o 21 1 0 321.55 371.62 48.41 o 23 1 0 14947.51 15818.83 455.12 o 25 1 0 14169.01 14597.70 468.77 o 27 1 0 402.52 536.68 33.93 o 29 1 0 69198.17 79179.95 395.01 o 31 1 0 21691.80 23619.92 195.60 o 33 1 0 22415.40 23863.52 216.75 o 35 1 0 19400.60 21798.39 364.81 o 37 1 0 6004.62 6629.83 125.32 o 39 1 0 417.43 482.50 36.71 o 41 1 0 3.82 27.38 29.95 o 43 1 0 900.73 949.24 43.93 o 45 1 0 578.25 568.29 39.87 o 47 1 0 2204.64 2086.16 80.89 o 49 1 0 2844.73 2984.87 97.40 o 51 1 0 5985.01 6761.34 952.35 o 53 1 0 15298.19 17463.05 1808.00 o 55 1 0 15529.68 17625.17 2160.79 o 57 1 0 66.44 89.15 33.48 o 59 1 0 254.81 340.79 35.88 o 61 1 0 5.02 18.79 31.49 o 63 1 0 90.14 129.31 33.23 o 65 1 0 16.69 30.41 29.79 o 67 1 0 632.47 876.31 42.98 o 69 1 0 2981.33 3518.56 103.63 o 71 1 0 3474.72 4281.33 104.04 o 73 1 0 3659.35 4310.74 158.18 o 75 1 0 2766.45 3430.53 79.15 o 77 1 0 1674.19 2089.02 62.35 o 79 1 0 609.27 872.87 56.75 o 0 2 0 77602.89 78186.33 493.66 o 2 2 0 83938.72 85825.22 374.56 o 4 2 0 65909.55 65523.49 1008.31 o 6 2 0 52702.16 53988.94 742.86 o 8 2 0 24861.00 25114.97 545.68 o 10 2 0 18140.60 17968.74 432.47 o 12 2 0 32989.07 33840.96 686.77 o 14 2 0 4708.71 4813.66 147.39 o 16 2 0 1510.19 1548.89 59.78 o 18 2 0 7144.69 7566.17 265.17 o 20 2 0 3462.16 3472.68 77.49 o 22 2 0 653.35 629.85 35.97 o 24 2 0 9.74 40.82 32.98 o 26 2 0 130.44 220.49 43.81 o 28 2 0 33296.34 34618.20 318.72 o 30 2 0 2076.78 1907.07 236.46 o 32 2 0 6331.33 6245.56 147.06 o 34 2 0 22203.01 22932.12 473.54 o 36 2 0 36098.97 37760.46 1237.60 o 38 2 0 33998.81 34537.06 382.11 o 40 2 0 30546.59 30361.43 1371.55 o 42 2 0 27121.87 27478.32 967.20 o 44 2 0 23541.26 24599.95 1295.34 o 46 2 0 26973.08 28143.40 2284.74 o 48 2 0 14049.88 14431.55 1068.72 o 50 2 0 7292.93 7626.91 151.33 o 52 2 0 8046.26 8637.83 190.25 o 54 2 0 5202.55 5685.69 129.18 o 56 2 0 2116.12 2126.89 48.37 o 58 2 0 1834.26 1717.82 39.37 o 60 2 0 372.84 312.62 25.84 o 62 2 0 192.98 126.28 22.94 o 64 2 0 29.11 10.95 21.61 o 66 2 0 83.49 60.32 22.19 o 68 2 0 640.70 547.38 23.40 o 70 2 0 1900.07 2185.84 53.35 o 72 2 0 1822.99 2020.20 49.24 o 74 2 0 1607.54 1744.58 57.91 o 76 2 0 4485.68 5245.67 80.77 o 1 3 0 398.49 369.42 52.19 o 3 3 0 744.68 744.85 54.01 o 5 3 0 3110.64 3371.09 112.71 o 7 3 0 5743.12 6322.68 172.82 o 9 3 0 7924.36 9152.49 363.86 o 11 3 0 7238.39 7884.31 303.75 o 13 3 0 9133.90 10438.33 397.83 o 15 3 0 1729.00 1882.34 162.29 o 17 3 0 21.27 17.80 66.21 o 19 3 0 84.01 102.84 63.55 o 21 3 0 56.65 39.20 64.80 o 23 3 0 1584.99 1771.29 211.20 o 25 3 0 659.59 719.00 86.20 o 27 3 0 3793.45 4453.41 331.91 o 29 3 0 8459.21 9688.38 687.68 o 31 3 0 9533.56 9825.07 714.73 o 33 3 0 1354.76 1398.02 302.92 o 35 3 0 698.97 674.37 246.87 o 37 3 0 1111.36 1124.47 35.76 o 39 3 0 2226.20 2281.75 74.38 o 41 3 0 316.37 263.55 34.60 o 43 3 0 0.51 18.88 30.86 o 45 3 0 18.25 14.35 29.58 o 47 3 0 720.63 849.68 35.47 o 49 3 0 1021.88 1219.34 38.58 o 51 3 0 771.72 863.41 32.48 o 53 3 0 597.52 621.89 33.35 o 55 3 0 697.87 819.35 34.27 o 57 3 0 223.37 217.05 22.57 o 59 3 0 104.66 120.59 21.70 o 61 3 0 8.91 28.58 20.20 o 63 3 0 311.06 340.54 24.10 o 65 3 0 547.93 617.70 24.97 o 67 3 0 652.79 756.92 22.65 o 0 4 0 11128.64 11650.54 353.07 o 2 4 0 4299.30 4647.97 165.11 o 4 4 0 2387.63 2415.37 52.89 o 6 4 0 4480.61 4912.35 182.57 o 8 4 0 1697.18 1820.53 93.71 o 10 4 0 488.90 481.51 38.58 o 12 4 0 353.90 361.24 40.86 o 14 4 0 1602.46 1725.24 64.47 o 16 4 0 3361.12 3631.73 133.45 o 18 4 0 3136.95 3545.65 210.45 o 20 4 0 85.70 95.83 33.31 o 22 4 0 457.48 493.79 32.73 o 24 4 0 391.82 490.51 31.94 o 26 4 0 14.02 22.19 28.71 o 28 4 0 702.02 734.35 40.65 o 30 4 0 2293.76 2480.96 53.68 o 32 4 0 2250.95 2313.90 50.36 o 34 4 0 2793.28 2941.35 72.97 o 36 4 0 1621.68 1571.59 73.34 o 38 4 0 1308.01 1262.49 60.11 o 40 4 0 2877.28 2908.54 86.95 o 42 4 0 3148.13 3165.70 56.83 o 44 4 0 3359.48 3398.05 60.40 o 46 4 0 3721.31 3782.82 163.20 o 48 4 0 2299.25 2302.29 49.91 o 50 4 0 948.62 1049.59 58.99 o 52 4 0 21.08 23.48 17.05 o 54 4 0 27.00 25.47 16.10 o 56 4 0 443.80 506.27 29.79 o 1 5 0 333.82 365.56 33.85 o 3 5 0 1.77 -11.12 28.96 o 5 5 0 334.21 331.33 32.48 o 7 5 0 152.98 131.17 25.93 o 9 5 0 132.56 141.13 36.05 o 11 5 0 1058.68 1052.58 33.06 o 13 5 0 1376.26 1324.76 39.45 o 15 5 0 533.56 524.11 26.51 o 17 5 0 0.10 8.55 23.52 o 19 5 0 457.58 400.41 25.64 o 21 5 0 947.57 849.22 32.90 o 23 5 0 1118.45 927.54 29.58 o 25 5 0 171.22 145.90 24.97 o 27 5 0 570.82 490.34 41.61 o 29 5 0 307.37 247.66 28.54 o 31 5 0 325.70 348.09 27.05 o 33 5 0 469.76 456.37 55.67 o 35 5 0 167.92 140.51 39.20 o -79 1 1 12.05 3.03 21.90 o -77 1 1 8.44 18.46 24.56 o -75 1 1 81.96 79.94 29.91 o -73 1 1 3.67 2.16 21.95 o -71 1 1 114.84 95.99 26.92 o -69 1 1 136.15 157.85 29.95 o -67 1 1 59.82 28.00 27.17 o -65 1 1 53.63 53.31 31.82 o -63 1 1 153.10 167.39 34.06 o -61 1 1 375.31 379.37 38.62 o -59 1 1 2263.94 2232.43 47.75 o -57 1 1 266.47 280.52 32.40 o -55 1 1 23.78 30.24 59.57 o -53 1 1 62.94 48.12 86.04 o -51 1 1 593.10 569.00 61.81 o -49 1 1 965.47 746.18 60.57 o -47 1 1 1729.62 1576.61 94.83 o -45 1 1 1856.98 1668.82 151.67 o -43 1 1 2087.73 2076.08 109.02 o -41 1 1 4260.02 4306.22 99.11 o -39 1 1 11783.70 10659.77 215.26 o -37 1 1 5014.26 4832.78 112.38 o -35 1 1 1704.58 1674.76 82.10 o -33 1 1 204.06 259.03 35.10 o -31 1 1 2272.30 2306.98 70.11 o -29 1 1 3010.42 3512.75 109.93 o -27 1 1 28618.34 29713.45 272.39 o -25 1 1 6.09 25.06 22.07 o -23 1 1 2108.96 2241.47 61.23 o -21 1 1 477.78 547.13 87.99 o -19 1 1 2897.17 2725.76 108.61 o -17 1 1 15297.32 14393.14 578.00 o -15 1 1 19857.11 20338.15 486.69 o -13 1 1 1442.61 1390.59 30.95 o -11 1 1 23.03 33.56 18.58 o -9 1 1 178678.64 177624.25 1730.26 o -7 1 1 55891.47 53235.88 1015.41 o -5 1 1 81457.96 78540.48 250.40 o -3 1 1 4223.63 5988.41 129.76 o -1 1 1 26803.46 27253.06 1037.98 o 1 1 1 61910.95 62144.89 3610.70 o 3 1 1 26076.21 26178.08 136.15 o 5 1 1 2696.33 3081.44 135.36 o 7 1 1 2406.81 6343.22 812.63 o 9 1 1 2256.47 2247.11 36.09 o 11 1 1 179.06 199.83 14.98 o 13 1 1 0.94 359.83 374.39 o 15 1 1 87.70 250.11 125.16 o 17 1 1 2086.85 1811.24 81.06 o 19 1 1 11983.62 11202.72 342.74 o 21 1 1 1023.31 1000.10 40.57 o 23 1 1 669.78 626.29 23.40 o 25 1 1 19111.41 20058.80 233.31 o 27 1 1 9905.72 10013.82 165.44 o 29 1 1 993.71 1014.79 33.93 o 31 1 1 4144.82 3776.05 79.98 o 33 1 1 303.49 260.69 30.08 o 35 1 1 1849.99 1508.45 48.25 o 37 1 1 1600.34 1614.15 48.70 o 39 1 1 5227.44 4829.46 77.41 o 41 1 1 2949.22 2652.62 61.48 o 43 1 1 3385.31 3120.11 67.70 o 45 1 1 473.74 458.86 37.79 o 47 1 1 335.90 382.98 36.51 o 49 1 1 1115.62 1218.93 66.00 o 51 1 1 2617.07 2710.58 154.57 o 53 1 1 2688.68 2506.60 146.61 o 55 1 1 180.48 193.65 33.73 o 57 1 1 1015.13 1136.29 69.65 o 59 1 1 362.58 358.09 33.48 o 61 1 1 1025.47 1091.08 65.50 o 63 1 1 778.99 834.12 48.37 o 65 1 1 382.39 347.02 34.35 o 67 1 1 38.93 33.93 28.67 o 69 1 1 514.88 446.16 29.08 o 71 1 1 385.58 341.75 25.84 o 73 1 1 670.66 645.49 26.92 o 75 1 1 1055.27 929.45 40.07 o 77 1 1 742.07 694.15 31.82 o 79 1 1 856.56 933.27 31.40 o -76 2 1 280.35 270.48 19.33 o -74 2 1 155.72 126.86 18.38 o -72 2 1 44.30 35.22 17.80 o -70 2 1 38.77 97.74 18.96 o -68 2 1 79.57 80.19 21.90 o -66 2 1 204.62 232.23 22.94 o -64 2 1 1333.68 1406.94 39.87 o -62 2 1 2479.93 2817.11 56.42 o -60 2 1 6085.92 6122.07 80.06 o -58 2 1 1579.29 1705.33 48.74 o -56 2 1 2409.06 2406.08 41.86 o -54 2 1 6621.44 6369.64 81.10 o -52 2 1 8235.17 7907.96 94.92 o -50 2 1 4618.88 4272.41 115.70 o -48 2 1 7257.19 6682.35 160.83 o -46 2 1 3720.96 3339.27 123.87 o -44 2 1 1037.25 787.04 77.66 o -42 2 1 876.36 857.93 87.95 o -40 2 1 3950.39 3945.64 146.56 o -38 2 1 1382.12 1440.83 336.81 o -36 2 1 1082.14 998.65 158.64 o -34 2 1 1727.33 2002.77 123.25 o -32 2 1 317.71 796.37 637.16 o -30 2 1 1113.83 1194.29 77.49 o -28 2 1 1539.34 1782.04 89.56 o -26 2 1 4027.57 4534.39 316.11 o -24 2 1 290.81 313.99 54.18 o -22 2 1 133.08 129.64 50.49 o -20 2 1 4303.04 4026.87 84.17 o -18 2 1 9658.64 8562.17 114.37 o -16 2 1 22929.26 20809.16 626.45 o -14 2 1 18159.04 15920.21 346.14 o -12 2 1 19794.00 17505.49 203.60 o -10 2 1 38368.58 35588.27 251.02 o -8 2 1 25238.45 23129.79 322.00 o -6 2 1 15262.19 13631.41 224.97 o -4 2 1 22693.90 21491.58 247.08 o -2 2 1 5242.34 4658.59 119.06 o 0 2 1 7325.25 7326.19 66.91 o 2 2 1 665.49 1734.12 159.80 o 4 2 1 316.86 771.02 210.53 o 6 2 1 3380.22 4285.44 297.19 o 8 2 1 8871.42 9979.60 390.12 o 10 2 1 171.76 977.41 312.42 o 12 2 1 1774.89 2524.31 195.51 o 14 2 1 0.59 992.14 282.38 o 16 2 1 484.24 586.38 52.15 o 18 2 1 25.31 111.43 49.74 o 20 2 1 6117.64 5707.52 92.88 o 22 2 1 5178.89 4653.86 100.23 o 24 2 1 38217.30 36304.66 360.95 o 26 2 1 14792.67 14225.42 192.65 o 28 2 1 14668.40 13846.13 236.96 o 30 2 1 11990.43 11309.95 149.72 o 32 2 1 3748.02 3432.19 142.95 o 34 2 1 7347.54 6635.18 177.05 o 36 2 1 8854.16 8094.39 173.07 o 38 2 1 7099.63 6863.31 276.45 o 40 2 1 2710.68 2491.54 111.80 o 42 2 1 581.50 601.85 109.31 o 44 2 1 1205.70 1243.07 103.25 o 46 2 1 1065.59 1276.51 219.12 o 48 2 1 494.85 525.56 118.06 o 50 2 1 57.40 251.39 62.77 o 52 2 1 527.91 547.59 33.77 o 54 2 1 176.46 235.80 25.01 o 56 2 1 574.77 583.89 27.92 o 58 2 1 376.38 504.99 26.51 o 60 2 1 530.84 547.67 26.63 o 62 2 1 1381.43 1410.71 38.17 o 64 2 1 816.22 772.73 27.05 o 66 2 1 532.47 519.01 21.53 o 68 2 1 2381.56 2365.10 38.62 o 70 2 1 2882.51 2899.95 52.81 o 72 2 1 3380.22 3738.89 53.10 o 74 2 1 1399.72 1374.41 31.03 o -69 3 1 5.32 -2.90 25.06 o -67 3 1 10.32 23.69 16.59 o -65 3 1 14.61 28.38 16.97 o -63 3 1 68.43 123.62 22.07 o -61 3 1 11.30 4.56 20.24 o -59 3 1 4.20 12.15 23.19 o -57 3 1 0.61 16.30 22.48 o -55 3 1 106.04 102.47 24.06 o -53 3 1 44.72 102.34 28.17 o -51 3 1 837.98 972.51 40.16 o -49 3 1 1859.35 2003.89 57.17 o -47 3 1 4736.69 4731.64 142.95 o -45 3 1 9193.75 8987.21 347.84 o -43 3 1 3105.59 3032.58 56.17 o -41 3 1 2807.97 2801.76 104.95 o -39 3 1 2033.27 2108.89 111.80 o -37 3 1 3540.32 3369.80 875.94 o -35 3 1 4616.94 4522.81 1237.51 o -33 3 1 14046.63 14239.40 739.25 o -31 3 1 506.07 574.22 157.72 o -29 3 1 1088.98 1009.68 176.02 o -27 3 1 567.60 553.94 204.77 o -25 3 1 2276.39 2594.54 191.78 o -23 3 1 1918.60 1985.47 112.26 o -21 3 1 718.76 647.98 82.26 o -19 3 1 2097.27 2118.39 257.70 o -17 3 1 4249.24 4328.71 132.92 o -15 3 1 370.80 334.24 52.02 o -13 3 1 2638.33 2773.05 192.36 o -11 3 1 9586.75 9285.77 394.51 o -9 3 1 10816.80 10846.95 635.83 o -7 3 1 6704.90 6706.25 175.73 o -5 3 1 8025.67 8358.81 204.81 o -3 3 1 10723.80 10845.91 347.18 o -1 3 1 18123.23 18579.27 723.23 o 1 3 1 18322.84 18727.99 218.54 o 3 3 1 21545.28 21267.98 229.49 o 5 3 1 12515.77 12100.85 472.92 o 7 3 1 4787.65 5222.40 163.24 o 9 3 1 541.98 1114.60 120.26 o 11 3 1 409.41 537.55 77.45 o 13 3 1 3.81 -14.23 46.46 o 15 3 1 1322.86 1604.65 170.71 o 17 3 1 1317.03 1544.29 90.19 o 19 3 1 32.83 23.31 67.54 o 21 3 1 729.91 784.09 112.26 o 23 3 1 1755.40 1952.24 108.77 o 25 3 1 2787.64 3153.96 132.96 o 27 3 1 779.85 866.06 128.52 o 29 3 1 6084.14 5846.45 547.63 o 31 3 1 1212.97 1511.77 555.85 o 33 3 1 3444.21 3576.14 756.55 o 35 3 1 3806.78 3713.83 540.04 o 37 3 1 10955.97 10359.55 252.35 o 39 3 1 6855.71 6255.65 149.88 o 41 3 1 4640.99 4313.36 132.21 o 43 3 1 7425.10 7588.99 281.35 o 45 3 1 5482.76 5558.21 151.13 o 47 3 1 4430.89 4355.09 121.30 o 49 3 1 3671.01 3519.31 85.17 o 51 3 1 1464.94 1416.52 36.09 o 53 3 1 706.60 703.32 30.16 o 55 3 1 6.99 3.57 24.19 o 57 3 1 245.03 266.12 22.98 o 59 3 1 374.67 446.33 23.02 o 61 3 1 67.14 111.22 20.95 o 63 3 1 37.41 26.92 19.58 o 65 3 1 31.43 34.85 19.95 o 67 3 1 413.81 415.92 29.04 o -56 4 1 4466.99 4523.89 97.61 o -54 4 1 5761.73 5318.98 240.03 o -52 4 1 4879.37 4533.80 143.41 o -50 4 1 3585.43 3421.74 142.29 o -48 4 1 2403.78 2367.50 113.42 o -46 4 1 2395.34 2436.12 87.53 o -44 4 1 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