#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019050.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_2019050_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Qasim, Muhammad' 'Simpson, Jim' _publ_section_title ; Br···O contacts and \p--\p stacking dominate the packing in methyl 4-bromo-3,5-dimethoxybenzoate ; _journal_coeditor_code OV3030 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 790 _journal_page_last 793 _journal_volume 69 _journal_year 2013 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.1372 _cell_length_b 63.9720 _cell_length_c 6.9053 _exptl_crystal_F_000 4416.00 _reflns_d_resolution_high 0.8207 _[local]_cod_data_source_file ov3030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MQ1 in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1968.92 _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+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 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 14 26 -6 2352.27 4099.76 1954.09 o 12 28 -6 5303.31 5632.38 2030.72 o 10 30 -6 19241.42 18889.54 2605.45 o 12 30 -6 3091.25 1226.10 1762.51 o 4 32 -6 20419.56 22222.99 2222.30 o 6 32 -6 5945.12 8506.04 1724.20 o 8 32 -6 17323.49 20613.73 2490.51 o 10 32 -6 931.97 2873.66 1647.57 o 12 32 -6 1592.36 2758.72 1685.88 o 6 34 -6 9959.76 8007.94 1685.88 o 8 34 -6 216.43 996.20 1455.99 o 10 34 -6 3343.03 1762.51 1570.94 o 12 34 -6 13927.13 14329.99 2643.77 o 6 36 -6 5664.43 3486.71 1455.99 o 8 36 -6 19307.82 24215.39 2682.08 o 10 36 -6 5538.22 5938.90 1915.77 o 8 38 -6 1913.84 3103.55 1455.99 o 10 38 -6 11690.45 16552.29 2490.51 o 10 40 -6 24045.15 29234.72 3103.55 o 7 7 -5 29598.73 30384.18 2069.04 o 7 9 -5 6836.65 6513.63 1034.52 o 17 9 -5 6586.94 5709.01 2720.40 o 7 11 -5 79653.45 75711.41 4099.76 o 17 11 -5 21699.55 29656.19 4214.70 o 17 13 -5 8227.51 11532.96 3103.55 o 5 15 -5 42588.45 40384.53 2528.82 o 17 15 -5 28639.63 29847.77 4291.33 o 1 17 -5 2359.86 2988.61 842.94 o 3 17 -5 6192.67 7394.89 996.20 o 5 17 -5 19491.29 19885.74 1494.30 o 17 17 -5 9185.88 10306.87 2988.61 o 1 19 -5 87494.80 89236.78 4329.65 o 3 19 -5 36943.27 32721.43 2107.35 o 5 19 -5 16465.11 14253.36 1226.10 o 15 19 -5 29463.07 28506.72 3984.81 o 17 19 -5 5462.40 1965.72 1647.57 o 1 21 -5 21305.88 22874.35 1570.94 o 3 21 -5 5096.30 4981.01 766.31 o 5 21 -5 7972.67 7548.15 842.94 o 15 21 -5 34714.80 30077.66 4099.76 o 17 21 -5 10529.30 13221.79 2027.11 o 1 23 -5 10919.36 12912.32 1149.46 o 3 23 -5 9255.94 8391.09 881.26 o 15 23 -5 5902.97 3559.92 1499.16 o 17 23 -5 12683.28 13207.86 2081.43 o 1 25 -5 57500.91 55033.24 2108.58 o 13 25 -5 49047.17 46974.79 4214.70 o 15 25 -5 16516.30 16056.27 2056.94 o 11 27 -5 385.79 3678.29 1685.88 o 13 27 -5 798.62 1041.93 1259.61 o 15 27 -5 8283.95 8779.75 1706.22 o 9 29 -5 40775.65 45020.70 3639.97 o 11 29 -5 7711.32 7126.68 1915.77 o 13 29 -5 33385.79 33326.61 2644.78 o 15 29 -5 7847.59 9275.74 2682.08 o 1 31 -5 6401.16 6513.63 996.20 o 3 31 -5 1757.34 1570.94 996.20 o 5 31 -5 3573.40 4981.01 1379.36 o 7 31 -5 3162.50 4751.12 1455.99 o 9 31 -5 1234.16 2145.67 1417.67 o 11 31 -5 24075.01 27472.21 3026.92 o 13 31 -5 22166.78 20984.57 2739.56 o 15 31 -5 15244.92 11226.44 2643.77 o 1 33 -5 4706.66 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23181.36 2604.94 o 0 12 -4 231546.61 229011.70 10345.18 o 2 12 -4 390.79 1302.73 574.73 o 4 12 -4 34735.00 32578.35 5134.28 o 6 12 -4 121718.98 117698.38 4199.17 o 8 12 -4 722.15 561.52 536.42 o 16 12 -4 29852.06 28183.40 4329.65 o 18 12 -4 22264.29 22008.09 2251.19 o 2 14 -4 87697.95 88662.04 4214.70 o 4 14 -4 82952.43 77030.91 2828.80 o 6 14 -4 13864.69 13344.80 839.89 o 8 14 -4 79882.24 78168.29 5019.33 o 16 14 -4 16292.39 17855.02 3333.45 o 18 14 -4 6992.88 7739.93 1932.60 o 0 16 -4 21620.42 22874.35 1494.30 o 2 16 -4 23540.69 20881.94 1417.67 o 4 16 -4 3005.75 2213.39 459.79 o 6 16 -4 47048.82 43679.66 2490.51 o 8 16 -4 9407.36 10191.92 1111.15 o 14 16 -4 5302.35 5496.46 1724.20 o 16 16 -4 2475.11 5747.32 2567.14 o 18 16 -4 15110.97 16456.15 2117.86 o 2 18 -4 57645.64 56785.31 2126.51 o 4 18 -4 120316.95 115649.79 7088.37 o 6 18 -4 10750.54 11073.18 702.86 o 14 18 -4 41911.38 45806.97 5345.01 o 16 18 -4 11629.00 10598.80 1794.41 o 18 18 -4 5530.30 5458.03 1249.41 o 0 20 -4 111500.15 104409.71 5210.91 o 2 20 -4 6558.93 7088.37 727.99 o 4 20 -4 44592.57 41096.77 1646.33 o 6 20 -4 21213.48 21724.88 1494.30 o 14 20 -4 4909.13 2911.98 2030.72 o 16 20 -4 25571.89 24509.48 2422.17 o 18 20 -4 3581.55 2569.62 1453.41 o 6 22 -4 26298.46 26820.84 1762.51 o 8 22 -4 6960.82 7039.81 561.93 o 14 22 -4 69237.96 73099.00 7452.36 o 16 22 -4 9568.17 9045.14 1755.91 o 18 22 -4 11617.48 9242.26 1426.37 o 0 24 -4 145981.50 147323.06 6743.53 o 6 24 -4 20441.21 19004.48 1494.30 o 8 24 -4 8180.75 10996.54 1226.10 o 12 24 -4 44923.75 39815.42 2757.13 o 14 24 -4 15372.28 14143.57 2088.19 o 16 24 -4 33613.23 35257.82 2820.09 o 18 24 -4 18044.88 16991.40 1748.94 o 6 26 -4 6977.20 6590.62 714.52 o 8 26 -4 130907.78 131911.88 4516.92 o 10 26 -4 10405.98 10000.34 1877.46 o 12 26 -4 36270.03 31775.65 2460.31 o 14 26 -4 21954.34 21724.50 2132.14 o 16 26 -4 12113.27 14166.15 2643.77 o 18 26 -4 4243.62 5094.83 1292.33 o 0 28 -4 43701.21 44433.23 1624.91 o 2 28 -4 10474.53 11647.91 1226.10 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