#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/57/2225737.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_2225737_Fobs loop_ _publ_author_name 'Soran, Albert P.' 'Bojan, Vilma R.' _publ_section_title ; Substitutional disorder in the ionic diorganoantimony halide adduct [bromido/chlorido(0.33/0.67)][2-(dimethylaminomethyl)phenyl][2-(dimethylammoniomethyl)phenyl]antimony(III) 0.75-bromide 0.25-chloride ; _journal_coeditor_code ZB2001 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m423 _journal_page_last m424 _journal_volume 66 _journal_year 2010 _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 105.342 _cell_angle_gamma 90.000 _cell_length_a 13.8159 _cell_length_b 12.6775 _cell_length_c 12.5984 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file zb2001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1alb in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.01 _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 2 0 0 16866.54 17521.35 388.30 o 3 0 0 55680.43 57444.18 1253.58 o 4 0 0 74108.48 74265.24 1620.67 o 5 0 0 2028.27 2323.29 72.41 o 6 0 0 17353.40 17568.07 410.71 o 7 0 0 14553.55 15909.02 380.32 o 8 0 0 6043.20 6278.41 175.11 o 9 0 0 8430.25 8229.76 288.34 o 10 0 0 1331.78 1351.58 80.02 o 11 0 0 4576.20 4538.00 149.00 o 12 0 0 21.07 19.43 24.25 o 13 0 0 5545.75 5251.08 336.29 o 14 0 0 2.67 91.71 61.14 o 15 0 0 441.50 563.97 124.70 o 1 1 0 37841.99 31241.93 1068.36 o 2 1 0 3.18 199.31 9.42 o 3 1 0 8011.50 9923.03 178.23 o 4 1 0 13731.20 14088.67 229.85 o 5 1 0 25825.85 28877.81 459.70 o 6 1 0 4063.15 4017.62 81.96 o 7 1 0 1128.38 1162.09 41.43 o 8 1 0 8460.29 8125.00 152.50 o 9 1 0 3233.59 3076.05 88.21 o 10 1 0 618.97 619.24 35.90 o 11 1 0 260.60 361.84 29.41 o 12 1 0 3123.23 3079.78 125.27 o 13 1 0 47.76 43.60 45.05 o 14 1 0 972.60 1059.28 177.40 o 15 1 0 132.17 134.77 52.25 o 0 2 0 1022.31 492.36 33.79 o 1 2 0 4917.77 3876.02 66.70 o 2 2 0 8392.78 9219.39 151.26 o 3 2 0 169.14 93.94 10.07 o 4 2 0 552.80 843.57 25.17 o 5 2 0 565.93 719.91 26.43 o 6 2 0 73.23 111.90 12.11 o 7 2 0 983.37 1071.50 37.34 o 8 2 0 923.38 968.65 44.31 o 9 2 0 196.09 231.60 21.16 o 10 2 0 1.69 26.15 12.84 o 11 2 0 128.21 138.04 26.38 o 12 2 0 38.35 77.74 27.00 o 13 2 0 239.45 184.37 55.66 o 14 2 0 14.03 5.80 36.08 o 15 2 0 5.14 12.61 42.64 o 1 3 0 467.17 885.94 29.14 o 2 3 0 39.73 268.93 13.66 o 3 3 0 634.85 501.59 20.77 o 4 3 0 782.87 754.21 26.66 o 5 3 0 189.74 174.44 14.91 o 6 3 0 528.93 569.95 28.34 o 7 3 0 5.96 13.71 8.17 o 8 3 0 1065.24 1197.56 47.43 o 9 3 0 3.33 9.98 10.80 o 10 3 0 484.06 546.60 35.32 o 11 3 0 221.61 289.14 26.49 o 12 3 0 524.60 617.23 137.52 o 13 3 0 49.47 65.68 39.86 o 14 3 0 310.83 502.41 104.99 o 15 3 0 41.51 110.68 83.67 o 0 4 0 20647.61 19057.78 430.33 o 1 4 0 829.90 684.65 20.99 o 2 4 0 4206.72 4069.27 86.65 o 3 4 0 4281.86 5008.16 93.95 o 4 4 0 6403.28 7530.99 136.00 o 5 4 0 10272.96 10426.03 200.58 o 6 4 0 5022.69 5213.52 105.20 o 7 4 0 4442.03 4181.83 91.37 o 8 4 0 76.73 107.94 15.54 o 9 4 0 4704.79 4592.37 103.51 o 10 4 0 283.33 330.01 27.46 o 11 4 0 1415.38 1427.40 71.99 o 12 4 0 62.39 83.84 28.53 o 13 4 0 1660.50 1813.31 123.43 o 14 4 0 2.56 10.09 35.83 o 15 4 0 311.99 382.36 73.02 o 1 5 0 49931.93 53186.28 910.97 o 2 5 0 688.63 617.99 41.53 o 3 5 0 14418.84 13600.80 228.39 o 4 5 0 12228.77 12011.60 207.10 o 5 5 0 26722.61 25696.74 419.31 o 6 5 0 1464.28 1609.55 47.26 o 7 5 0 3739.04 3744.66 86.48 o 8 5 0 11534.67 11061.63 204.65 o 9 5 0 5081.92 4963.60 111.25 o 10 5 0 1935.74 1778.62 60.94 o 11 5 0 230.63 268.34 29.23 o 12 5 0 3175.29 2870.31 125.56 o 13 5 0 39.62 44.60 40.09 o 14 5 0 992.69 893.22 101.66 o 0 6 0 17847.35 16567.83 489.76 o 1 6 0 4909.71 4367.79 95.69 o 2 6 0 1090.88 1153.77 32.35 o 3 6 0 8131.45 8272.88 149.60 o 4 6 0 9958.38 10377.54 203.83 o 5 6 0 84.93 172.46 17.03 o 6 6 0 485.93 541.54 31.44 o 7 6 0 2482.97 2205.25 61.62 o 8 6 0 745.34 717.40 51.00 o 9 6 0 1738.84 1767.48 81.73 o 10 6 0 751.23 678.23 42.03 o 11 6 0 668.11 740.46 58.60 o 12 6 0 240.08 244.16 42.26 o 13 6 0 1229.74 1382.28 101.39 o 14 6 0 0.65 35.52 72.81 o 1 7 0 336.68 308.63 17.99 o 2 7 0 67.99 128.79 17.05 o 3 7 0 2648.42 2682.26 64.10 o 4 7 0 387.21 355.78 23.23 o 5 7 0 124.08 105.21 14.62 o 6 7 0 707.09 717.62 41.33 o 7 7 0 2279.69 2107.09 60.99 o 8 7 0 1499.35 1519.67 57.53 o 9 7 0 204.37 210.69 22.71 o 10 7 0 571.81 634.48 42.08 o 11 7 0 347.40 440.83 46.29 o 12 7 0 185.26 217.22 73.21 o 13 7 0 35.05 28.96 43.44 o 14 7 0 20.30 76.43 69.19 o 0 8 0 797.26 935.35 77.46 o 1 8 0 835.93 809.62 51.61 o 2 8 0 651.85 700.96 48.40 o 3 8 0 148.36 235.69 33.79 o 4 8 0 146.11 124.16 18.35 o 5 8 0 1055.61 1049.48 51.36 o 6 8 0 1481.42 1304.22 57.29 o 7 8 0 426.67 473.32 37.00 o 8 8 0 2.57 26.84 16.30 o 9 8 0 553.64 605.29 45.16 o 10 8 0 9.77 33.51 21.02 o 11 8 0 185.23 197.23 40.20 o 12 8 0 43.14 104.64 102.17 o 13 8 0 325.35 402.85 107.40 o 1 9 0 3518.84 3327.45 106.53 o 2 9 0 207.58 320.90 33.95 o 3 9 0 1654.76 1820.28 79.42 o 4 9 0 1941.04 1905.38 86.86 o 5 9 0 1601.86 1653.97 80.17 o 6 9 0 889.64 961.70 63.33 o 7 9 0 355.74 417.66 60.73 o 8 9 0 1881.78 1767.61 83.37 o 9 9 0 203.01 184.21 31.29 o 10 9 0 1852.23 1766.07 91.69 o 11 9 0 11.56 16.75 28.57 o 12 9 0 831.38 738.83 94.41 o 0 10 0 9864.92 9391.62 331.24 o 1 10 0 132.69 127.71 25.46 o 2 10 0 4488.42 3944.59 184.33 o 3 10 0 889.23 865.95 61.66 o 4 10 0 7683.63 7032.08 188.43 o 5 10 0 369.52 408.89 41.75 o 6 10 0 3684.99 3419.30 118.42 o 7 10 0 2719.51 2626.05 99.26 o 8 10 0 521.24 583.62 52.01 o 9 10 0 2286.35 2237.06 100.36 o 10 10 0 418.25 423.42 54.40 o 11 10 0 602.30 746.21 95.22 o 1 11 0 1376.04 1353.10 83.38 o 2 11 0 31.19 44.25 19.96 o 3 11 0 524.50 515.80 48.53 o 4 11 0 474.93 521.21 50.61 o 5 11 0 2059.10 2154.34 95.04 o 6 11 0 0.50 41.31 22.38 o 7 11 0 35.49 53.63 23.30 o 8 11 0 1290.94 1328.04 82.77 o 9 11 0 288.79 382.05 53.28 o 10 11 0 160.22 243.02 46.42 o 0 12 0 230.08 245.35 57.52 o 1 12 0 257.79 246.07 36.12 o 2 12 0 1727.39 1625.38 125.99 o 3 12 0 80.88 78.99 27.40 o 4 12 0 202.45 260.91 36.45 o 5 12 0 188.17 206.19 34.51 o 6 12 0 350.49 372.77 44.71 o 7 12 0 4.76 14.50 21.88 o 8 12 0 122.29 141.09 30.66 o 9 12 0 0.15 71.13 33.24 o 1 13 0 1052.45 997.74 74.64 o 2 13 0 124.18 131.50 33.43 o 3 13 0 987.20 1013.80 76.73 o 4 13 0 45.73 79.53 28.62 o 5 13 0 274.62 262.88 41.69 o 6 13 0 505.50 556.22 55.60 o 7 13 0 258.61 309.40 41.67 o 8 13 0 142.06 179.72 43.08 o 0 14 0 457.54 404.42 93.32 o 1 14 0 151.84 183.83 50.05 o 2 14 0 668.26 691.41 63.36 o 3 14 0 126.94 129.83 30.84 o 4 14 0 151.92 148.76 32.96 o 5 14 0 318.58 441.87 51.70 o 1 15 0 612.33 689.15 66.00 o -16 1 1 297.13 319.87 68.26 o -15 1 1 666.33 530.98 83.62 o -14 1 1 709.08 724.31 94.02 o -13 1 1 291.13 200.54 34.37 o -12 1 1 5747.56 5459.52 252.91 o -11 1 1 832.11 889.57 59.30 o -10 1 1 6963.30 6771.61 137.28 o -9 1 1 28.58 68.06 12.88 o -8 1 1 9092.39 8927.41 163.76 o -7 1 1 123.82 100.49 12.01 o -6 1 1 21573.10 22346.63 362.17 o -5 1 1 537.54 558.64 27.87 o -4 1 1 11140.58 11721.24 192.92 o -3 1 1 19988.92 21398.58 337.01 o -2 1 1 12941.28 14188.59 244.64 o -1 1 1 6070.18 6875.19 110.60 o 0 1 1 1181.10 1356.52 30.48 o 1 1 1 41660.71 45496.38 701.70 o 2 1 1 4965.57 5180.94 88.70 o 3 1 1 8495.22 9285.33 154.63 o 4 1 1 8017.82 8491.23 147.09 o 5 1 1 16865.05 17999.65 322.68 o 6 1 1 1058.84 1100.34 42.67 o 7 1 1 11514.02 11849.83 208.04 o 8 1 1 60.82 89.22 13.03 o 9 1 1 3241.04 3002.80 74.83 o 10 1 1 373.26 391.58 29.86 o 11 1 1 592.64 594.69 71.92 o 12 1 1 87.39 133.31 27.05 o 13 1 1 171.01 174.14 49.40 o 14 1 1 315.97 312.82 62.80 o 15 1 1 70.14 35.16 41.54 o -15 2 1 301.06 407.74 104.18 o -14 2 1 1803.15 1853.17 155.19 o -13 2 1 369.69 376.77 50.62 o -12 2 1 23.08 18.69 19.21 o -11 2 1 6739.25 6756.03 294.49 o -10 2 1 4746.34 4586.48 102.70 o -9 2 1 2254.08 2270.17 60.77 o -8 2 1 1444.38 1436.90 44.94 o -7 2 1 13983.36 13662.92 234.65 o -6 2 1 86.31 168.71 14.36 o -5 2 1 7228.73 7915.05 139.42 o -4 2 1 5062.31 5327.01 96.20 o -3 2 1 4658.36 4778.00 85.16 o -2 2 1 615.82 665.83 17.83 o -1 2 1 11906.90 13454.38 233.03 o 0 2 1 23146.54 23448.36 365.83 o 1 2 1 39.37 49.73 5.16 o 2 2 1 30395.35 32697.77 510.72 o 3 2 1 14354.82 15838.86 256.69 o 4 2 1 2445.05 2479.85 55.23 o 5 2 1 6694.40 6869.09 125.33 o 6 2 1 36157.45 37599.57 598.40 o 7 2 1 408.25 426.74 34.06 o 8 2 1 2480.02 2424.48 62.94 o 9 2 1 4759.11 4535.58 102.64 o 10 2 1 2488.91 2538.21 90.91 o 11 2 1 3559.86 3460.92 99.69 o 12 2 1 515.42 514.94 47.43 o 13 2 1 2016.17 2005.22 247.39 o 14 2 1 6.85 85.63 42.09 o 15 2 1 1127.51 1209.33 128.83 o -15 3 1 822.94 889.87 113.74 o -14 3 1 57.73 93.31 34.13 o -13 3 1 496.58 519.79 59.94 o -12 3 1 697.34 743.66 56.86 o -11 3 1 574.64 608.21 77.57 o -10 3 1 2792.88 2757.12 73.06 o -9 3 1 1058.56 1122.62 44.51 o -8 3 1 932.55 961.17 46.08 o -7 3 1 3271.13 3537.14 78.10 o -6 3 1 25714.38 27003.08 436.52 o -5 3 1 16.63 26.17 6.95 o -4 3 1 1472.04 1668.08 51.50 o -3 3 1 25687.08 26431.24 417.86 o -2 3 1 18001.26 18329.40 292.49 o -1 3 1 14081.48 14547.15 309.04 o 0 3 1 601.75 750.18 18.70 o 1 3 1 19969.38 20505.75 324.49 o 2 3 1 11722.23 12381.47 203.30 o 3 3 1 5249.17 4980.87 92.54 o 4 3 1 194.63 239.49 16.33 o 5 3 1 5632.67 5510.26 106.03 o 6 3 1 7044.27 7131.52 134.15 o 7 3 1 9788.00 9950.14 181.25 o 8 3 1 671.19 757.38 37.39 o 9 3 1 403.09 466.83 36.16 o 10 3 1 6623.67 6257.11 148.51 o 11 3 1 2775.27 2855.79 88.40 o 12 3 1 742.86 799.40 60.93 o 13 3 1 4.46 64.32 37.00 o 14 3 1 2729.94 2993.45 366.46 o 15 3 1 54.82 66.77 63.56 o -15 4 1 193.81 270.17 61.44 o -14 4 1 667.37 691.50 73.11 o -13 4 1 205.38 330.33 48.05 o -12 4 1 88.94 65.16 20.66 o -11 4 1 3619.25 3811.21 139.30 o -10 4 1 346.36 328.16 27.44 o -9 4 1 1116.19 1201.34 52.66 o -8 4 1 952.90 1027.31 42.70 o -7 4 1 7969.16 7412.44 141.67 o -6 4 1 139.25 138.09 14.73 o -5 4 1 6246.39 6487.71 121.64 o -4 4 1 651.82 666.10 29.86 o -3 4 1 10060.01 10737.49 181.18 o -2 4 1 5779.85 5727.86 102.08 o -1 4 1 23231.02 25275.68 399.61 o 0 4 1 19.14 42.41 6.45 o 1 4 1 16.36 39.74 5.03 o 2 4 1 10793.07 11354.33 190.50 o 3 4 1 15759.46 15989.28 288.19 o 4 4 1 60.73 81.66 11.45 o 5 4 1 7.44 39.63 9.07 o 6 4 1 12856.57 13049.89 227.57 o 7 4 1 2688.11 2754.60 88.81 o 8 4 1 1003.48 1014.31 44.24 o 9 4 1 1276.56 1264.39 50.04 o 10 4 1 1793.55 1678.24 80.01 o 11 4 1 42.20 38.39 22.63 o 12 4 1 207.97 268.13 42.27 o 13 4 1 60.17 31.20 37.26 o 14 4 1 76.19 57.12 65.17 o -15 5 1 0.30 56.78 44.33 o -14 5 1 18.39 82.43 32.33 o -13 5 1 5.93 28.06 26.76 o -12 5 1 77.86 124.54 26.23 o -11 5 1 1.94 3.40 15.79 o -10 5 1 0.32 19.64 12.64 o -9 5 1 153.06 148.44 18.98 o -8 5 1 331.12 380.62 27.84 o -7 5 1 41.00 33.36 10.16 o -6 5 1 19.11 31.71 13.43 o -5 5 1 1456.37 1504.41 45.63 o -4 5 1 1353.37 1356.99 64.14 o -3 5 1 452.03 639.40 33.07 o -2 5 1 719.19 702.11 23.96 o -1 5 1 2242.51 2047.00 59.31 o 0 5 1 114.40 82.29 9.95 o 1 5 1 180.33 269.68 18.63 o 2 5 1 2336.87 2564.01 67.64 o 3 5 1 110.12 169.89 14.07 o 4 5 1 8.21 20.21 7.33 o 5 5 1 93.24 177.93 18.31 o 6 5 1 744.73 864.33 41.80 o 7 5 1 34.41 60.02 13.06 o 8 5 1 122.22 154.33 18.61 o 9 5 1 234.40 252.15 24.22 o 10 5 1 29.24 83.06 19.30 o 11 5 1 3.05 56.06 19.02 o 12 5 1 239.09 247.94 51.53 o 13 5 1 79.92 113.56 44.33 o 14 5 1 34.04 127.27 51.37 o -14 6 1 244.04 300.21 49.70 o -13 6 1 1431.36 1399.83 137.68 o -12 6 1 51.33 59.96 27.61 o -11 6 1 2065.83 2159.83 120.04 o -10 6 1 179.36 240.81 29.72 o -9 6 1 4246.18 4037.57 97.02 o -8 6 1 1.13 15.20 11.03 o -7 6 1 9218.78 8941.56 169.73 o -6 6 1 1639.46 1606.85 48.90 o -5 6 1 12555.08 12085.01 212.35 o -4 6 1 1279.79 1138.47 38.03 o -3 6 1 14006.68 14760.41 248.68 o -2 6 1 5685.29 5740.36 113.17 o -1 6 1 10408.18 10634.16 203.17 o 0 6 1 9490.06 9639.20 186.39 o 1 6 1 3444.73 3581.24 83.46 o 2 6 1 8854.83 8639.08 152.77 o 3 6 1 5949.25 5645.42 108.86 o 4 6 1 5155.13 5127.78 103.35 o 5 6 1 228.02 233.95 20.35 o 6 6 1 11582.80 11674.94 211.18 o 7 6 1 11.58 25.01 11.14 o 8 6 1 2735.88 2691.93 80.18 o 9 6 1 30.24 35.16 24.40 o 10 6 1 2497.97 2380.45 90.42 o 11 6 1 369.29 378.22 38.21 o 12 6 1 1330.15 1281.00 82.10 o 13 6 1 238.02 355.19 67.37 o 14 6 1 161.62 257.69 57.45 o -14 7 1 74.99 59.11 55.91 o -13 7 1 385.72 448.45 70.94 o -12 7 1 1887.39 2185.76 369.27 o -11 7 1 301.38 355.24 40.74 o -10 7 1 1167.26 1258.92 57.85 o -9 7 1 275.96 340.13 29.14 o -8 7 1 3478.68 3226.62 82.64 o -7 7 1 79.73 89.68 15.59 o -6 7 1 7721.82 7345.74 152.51 o -5 7 1 7.32 32.46 9.73 o -4 7 1 3485.65 3469.10 77.23 o -3 7 1 4083.60 3870.87 92.13 o -2 7 1 13654.27 13885.75 235.12 o -1 7 1 3527.64 3495.87 91.19 o 0 7 1 912.90 911.31 35.12 o 1 7 1 16489.94 16289.00 303.36 o 2 7 1 502.23 455.16 28.80 o 3 7 1 6200.97 5835.62 129.20 o 4 7 1 0.38 34.12 10.96 o 5 7 1 5358.15 5173.52 108.98 o 6 7 1 602.50 626.66 35.55 o 7 7 1 7856.02 7497.52 151.64 o 8 7 1 397.12 446.40 32.81 o 9 7 1 1183.47 1130.92 62.61 o 10 7 1 1806.21 1846.82 85.81 o 11 7 1 1857.32 1771.77 91.28 o 12 7 1 952.28 1095.43 104.18 o 13 7 1 42.36 19.31 63.56 o -13 8 1 34.33 161.69 46.50 o -12 8 1 42.16 82.17 40.91 o -11 8 1 1118.66 1122.34 72.73 o -10 8 1 656.57 683.49 47.83 o -9 8 1 2.20 3.99 15.81 o -8 8 1 27.81 42.63 15.70 o -7 8 1 6023.23 5609.53 135.22 o -6 8 1 66.29 43.07 18.54 o -5 8 1 34.32 34.58 14.58 o -4 8 1 1365.73 1361.84 52.16 o -3 8 1 2400.06 2026.18 108.46 o -2 8 1 3917.73 3965.07 115.81 o -1 8 1 1255.18 1306.84 64.05 o 0 8 1 1451.45 1435.56 68.74 o 1 8 1 876.34 917.58 67.12 o 2 8 1 9269.09 8757.28 183.84 o 3 8 1 14.05 20.38 10.66 o 4 8 1 400.89 423.92 32.24 o 5 8 1 2141.72 2033.95 72.26 o 6 8 1 4332.00 4323.77 111.93 o 7 8 1 838.32 831.29 62.61 o 8 8 1 18.80 12.25 15.68 o 9 8 1 1420.98 1515.13 82.23 o 10 8 1 462.79 479.43 47.90 o 11 8 1 791.12 824.54 64.91 o 12 8 1 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