#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/15/2231529.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_2231529_Fobs loop_ _publ_author_name 'Jin, Lei' 'Liu, Ning' 'Li, Yong-Jun' 'Wu, De-Hong' _publ_section_title ; Bis(benzyltrimethylammonium) tetrabromidocuprate(II) ; _journal_coeditor_code HB6385 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1325 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.1908 _cell_length_b 9.6697 _cell_length_c 29.0243 _exptl_crystal_F_000 1340.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hb6385Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 0 15759.10 16233.08 428.63 o 4 0 0 17141.31 17684.18 719.26 o 6 0 0 51533.07 50615.85 3349.40 o 8 0 0 232.84 286.21 74.20 o 10 0 0 356.46 240.65 143.79 o 1 1 0 211.85 289.02 15.00 o 2 1 0 11118.63 9122.01 256.92 o 3 1 0 3190.58 3293.52 95.73 o 4 1 0 3370.44 3022.93 90.20 o 5 1 0 1254.26 1366.91 60.94 o 6 1 0 2282.32 2153.25 121.18 o 7 1 0 13.15 42.21 33.14 o 8 1 0 888.32 846.32 79.35 o 9 1 0 113.02 180.71 53.43 o 10 1 0 4.74 -0.94 47.63 o 11 1 0 95.27 42.88 66.46 o 0 2 0 24565.18 19309.76 1116.17 o 1 2 0 8651.84 10861.57 309.64 o 2 2 0 92104.02 86485.35 1864.63 o 3 2 0 170.64 218.37 11.61 o 4 2 0 17532.18 15325.47 626.41 o 5 2 0 1662.63 1475.80 79.82 o 6 2 0 840.37 884.72 51.25 o 7 2 0 39.62 130.39 66.91 o 8 2 0 3343.28 3260.69 183.30 o 9 2 0 25.78 20.72 39.68 o 10 2 0 991.05 1234.00 175.13 o 11 2 0 15.79 -54.93 166.35 o 1 3 0 8347.54 10809.73 260.58 o 2 3 0 1779.92 1308.50 78.27 o 3 3 0 473.29 543.29 37.24 o 4 3 0 4084.93 4812.83 189.18 o 5 3 0 3009.07 3215.12 151.21 o 6 3 0 15.46 50.54 20.66 o 7 3 0 1708.64 1573.75 94.70 o 8 3 0 1564.69 1805.63 159.13 o 9 3 0 245.92 348.85 77.31 o 10 3 0 606.83 912.60 236.74 o 11 3 0 109.90 102.69 141.77 o 0 4 0 19107.25 18878.57 1053.91 o 1 4 0 4279.21 4217.65 160.64 o 2 4 0 2307.47 2614.95 87.65 o 3 4 0 1623.48 1409.02 77.76 o 4 4 0 1406.03 1372.41 82.66 o 5 4 0 287.57 327.70 42.61 o 6 4 0 1018.78 1131.89 138.33 o 7 4 0 2.30 -11.40 29.93 o 8 4 0 289.32 218.07 57.29 o 9 4 0 297.13 355.26 219.38 o 10 4 0 43.63 -34.27 109.84 o 11 4 0 1.12 -8.82 114.23 o 1 5 0 95.12 127.34 24.93 o 2 5 0 5285.11 6193.79 186.86 o 3 5 0 54.27 12.74 27.54 o 4 5 0 1245.30 1447.52 98.24 o 5 5 0 81.12 120.60 38.04 o 6 5 0 2066.94 2095.53 139.13 o 7 5 0 1784.35 1803.20 139.75 o 8 5 0 892.89 843.41 172.05 o 9 5 0 1.73 45.22 93.62 o 10 5 0 89.86 38.09 130.27 o 0 6 0 3293.29 3716.13 203.92 o 1 6 0 12266.62 13397.47 496.57 o 2 6 0 2531.86 2744.17 108.82 o 3 6 0 354.56 313.95 52.27 o 4 6 0 2251.62 2517.31 171.73 o 5 6 0 7467.11 7847.10 459.98 o 6 6 0 538.75 581.78 114.53 o 7 6 0 3397.47 4226.92 635.40 o 8 6 0 51.19 148.09 81.30 o 9 6 0 21.52 -83.91 83.91 o 10 6 0 68.98 60.99 138.96 o 1 7 0 1031.10 1034.30 60.26 o 2 7 0 849.46 939.45 143.73 o 3 7 0 988.87 1105.52 108.41 o 4 7 0 881.86 886.60 98.37 o 5 7 0 355.98 285.47 62.55 o 6 7 0 1.08 -36.71 141.25 o 7 7 0 217.22 237.82 105.73 o 8 7 0 60.43 82.47 94.92 o 9 7 0 436.60 610.15 173.04 o 0 8 0 3968.81 3746.44 271.49 o 1 8 0 346.19 337.41 46.85 o 2 8 0 189.73 275.24 62.22 o 3 8 0 21347.39 21601.45 1676.21 o 4 8 0 598.89 601.22 94.79 o 5 8 0 34.17 89.50 68.21 o 6 8 0 15.70 -21.78 69.72 o 7 8 0 411.72 451.72 134.09 o 8 8 0 48.32 -45.66 94.30 o 9 8 0 1329.99 1471.65 315.43 o 1 9 0 49.34 138.96 39.83 o 2 9 0 21.25 71.83 55.17 o 3 9 0 34.99 156.79 80.79 o 4 9 0 202.57 234.20 91.90 o 5 9 0 264.33 232.37 120.38 o 6 9 0 16.57 182.91 116.03 o 7 9 0 198.66 -9.88 100.59 o 8 9 0 8.92 452.01 274.74 o 0 10 0 0.90 198.20 138.19 o 1 10 0 3085.95 3187.40 303.99 o 2 10 0 22.80 19.30 61.99 o 3 10 0 465.88 542.60 174.17 o 4 10 0 1.88 55.52 70.58 o 5 10 0 1569.35 1385.12 226.11 o 6 10 0 0.39 200.26 110.56 o 7 10 0 183.13 373.20 208.53 o 1 11 0 57.89 69.16 74.18 o 2 11 0 18.88 19.59 69.32 o 3 11 0 1.50 51.64 123.23 o 4 11 0 147.16 95.77 97.38 o 5 11 0 3.60 133.69 142.18 o 0 12 0 11.90 343.25 287.45 o 1 12 0 43.56 9.30 116.36 o 2 12 0 0.20 82.56 99.45 o 3 12 0 142.62 132.66 111.55 o 2 0 1 134.42 169.49 10.20 o 3 0 1 55450.14 51748.53 1547.40 o 4 0 1 1543.76 1054.04 39.74 o 5 0 1 14999.53 15902.72 528.17 o 6 0 1 3971.08 4268.85 184.44 o 7 0 1 740.15 743.84 59.70 o 8 0 1 1.39 121.28 72.83 o 9 0 1 1318.36 1431.71 117.65 o 10 0 1 19.73 16.20 53.10 o 11 0 1 447.27 495.17 142.43 o -11 1 1 67.85 242.70 194.76 o -10 1 1 22.91 -6.06 45.04 o -9 1 1 15.26 63.12 47.14 o -8 1 1 99.92 80.91 49.71 o -7 1 1 7116.42 6948.19 422.13 o -6 1 1 13394.53 12839.94 494.36 o -5 1 1 18032.09 17484.15 595.59 o -4 1 1 5070.13 4384.10 120.55 o -3 1 1 1797.60 1901.26 86.17 o -2 1 1 2692.17 3210.27 97.32 o -1 1 1 19628.61 16977.56 594.52 o 1 1 1 19611.80 17625.32 447.61 o 2 1 1 2126.96 2841.07 93.22 o 3 1 1 1884.22 1997.02 50.83 o 4 1 1 4986.93 4403.83 145.67 o 5 1 1 18471.83 18376.00 613.02 o 6 1 1 13321.40 13180.16 627.70 o 7 1 1 7351.19 6861.70 266.41 o 8 1 1 145.42 247.80 50.78 o 9 1 1 7.65 3.17 38.77 o 10 1 1 23.41 68.94 44.76 o 11 1 1 63.72 37.81 73.57 o -11 2 1 48.70 43.43 133.68 o -10 2 1 494.50 524.25 108.58 o -9 2 1 856.78 713.96 76.01 o -8 2 1 948.54 1049.37 120.23 o -7 2 1 3889.52 3736.12 203.29 o -6 2 1 654.91 715.69 57.15 o -5 2 1 2766.79 2316.93 126.17 o -4 2 1 2114.93 2475.18 129.07 o -3 2 1 5344.09 5782.97 153.42 o -2 2 1 18245.65 17760.42 438.70 o -1 2 1 16152.74 14901.05 212.69 o 0 2 1 14866.14 16764.46 508.03 o 1 2 1 18244.18 16817.91 235.51 o 2 2 1 18307.36 17541.34 368.05 o 3 2 1 4745.09 5151.77 157.13 o 4 2 1 1950.39 2378.93 103.73 o 5 2 1 3137.07 2567.20 99.86 o 6 2 1 708.91 659.51 45.40 o 7 2 1 3690.01 3543.64 145.06 o 8 2 1 1292.61 1207.71 90.31 o 9 2 1 774.78 709.77 84.41 o 10 2 1 459.24 391.54 143.18 o 11 2 1 51.92 501.62 181.81 o -11 3 1 257.12 402.60 130.44 o -10 3 1 551.49 853.93 220.17 o -9 3 1 498.23 513.39 79.08 o -8 3 1 1520.84 1512.50 128.81 o -7 3 1 846.42 731.68 94.64 o -6 3 1 165.39 177.03 36.07 o -5 3 1 6287.66 6323.79 255.10 o -4 3 1 15306.46 14529.45 533.99 o -3 3 1 8570.32 8444.27 287.29 o -2 3 1 27064.38 25247.93 1261.23 o -1 3 1 4114.53 3858.09 158.73 o 0 3 1 19.67 47.78 17.58 o 1 3 1 3934.24 3771.35 101.90 o 2 3 1 27737.58 28558.00 783.94 o 3 3 1 8468.15 8503.63 186.74 o 4 3 1 15600.26 13962.15 298.60 o 5 3 1 6739.79 6178.15 149.61 o 6 3 1 116.37 146.71 39.62 o 7 3 1 753.34 707.05 50.44 o 8 3 1 1597.73 1633.01 163.42 o 9 3 1 542.41 684.48 158.57 o 10 3 1 506.52 426.56 163.93 o 11 3 1 252.91 427.28 168.60 o -11 4 1 125.53 339.78 302.28 o -10 4 1 72.37 166.78 155.38 o -9 4 1 345.00 218.51 91.07 o -8 4 1 899.16 945.84 96.78 o -7 4 1 711.34 625.07 70.59 o -6 4 1 1083.27 1146.44 134.46 o -5 4 1 2370.96 2316.79 111.44 o -4 4 1 1051.91 1067.64 64.46 o -3 4 1 2295.71 2488.42 114.28 o -2 4 1 2723.84 2909.54 80.67 o -1 4 1 2015.42 2686.71 65.19 o 0 4 1 3036.31 3823.04 120.69 o 1 4 1 2287.71 2906.12 95.73 o 2 4 1 2964.58 3241.23 82.29 o 3 4 1 2349.99 2676.11 128.23 o 4 4 1 1045.53 1132.64 72.00 o 5 4 1 2211.55 2145.03 116.79 o 6 4 1 1139.36 1269.44 91.24 o 7 4 1 750.95 710.90 64.62 o 8 4 1 975.35 985.60 115.39 o 9 4 1 406.13 326.66 82.51 o 10 4 1 60.63 -138.92 175.93 o 11 4 1 134.16 166.76 120.33 o -10 5 1 100.65 189.32 127.25 o -9 5 1 36.22 152.12 111.94 o -8 5 1 540.03 510.09 114.08 o 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53.03 51.83 o 11 0 2 23.23 85.97 83.49 o -11 1 2 708.04 931.47 230.36 o -10 1 2 57.44 53.73 46.30 o -9 1 2 167.50 207.57 59.40 o -8 1 2 2.94 -17.33 42.13 o -7 1 2 430.30 485.71 50.70 o -6 1 2 2748.11 2493.40 136.37 o -5 1 2 7305.65 6875.95 312.48 o -4 1 2 1393.30 1406.83 76.59 o -3 1 2 16560.28 14870.51 405.59 o -2 1 2 2585.90 3923.40 77.65 o -1 1 2 12508.60 14810.45 306.70 o 1 1 2 13355.08 15368.16 562.32 o 2 1 2 2610.73 3962.22 116.03 o 3 1 2 14894.00 13359.50 297.68 o 4 1 2 1445.75 1484.93 44.60 o 5 1 2 7552.99 7371.26 239.72 o 6 1 2 2551.23 2459.78 125.84 o 7 1 2 478.85 459.40 45.23 o 8 1 2 3.38 51.92 36.47 o 9 1 2 236.98 306.16 48.13 o 10 1 2 42.72 174.72 54.40 o 11 1 2 694.22 809.00 123.95 o -11 2 2 513.30 443.42 173.72 o -10 2 2 162.87 128.36 58.37 o -9 2 2 909.98 798.82 91.13 o -8 2 2 965.48 1016.70 83.99 o -7 2 2 1394.55 1325.38 86.49 o -6 2 2 413.43 476.22 49.13 o -5 2 2 16653.55 15586.35 595.83 o -4 2 2 1468.69 1723.73 68.53 o -3 2 2 2939.61 2542.44 75.01 o -2 2 2 750.87 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