#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015623.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_2015623_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Kemmitt, Tim' _publ_section_title ; Dihydrobis(methylamine)borate triiodide ; _journal_coeditor_code SQ3034 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o602 _journal_page_last o604 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.495 _cell_angle_gamma 90.000 _cell_length_a 9.3387 _cell_length_b 7.1393 _cell_length_c 9.4837 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.6405 _[local]_cod_data_source_file sq3034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TIQMR in P2(1)/m Jul 21-06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.94 _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' '-x, -y, -z' 'x, -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 1 0 0 21173.68 18235.09 1025.90 o 2 0 0 15314.35 18470.18 666.28 o 3 0 0 44832.84 51222.31 5459.67 o 4 0 0 23270.13 27124.53 1905.43 o 5 0 0 314.86 406.18 26.49 o 6 0 0 13181.25 15357.20 681.30 o 7 0 0 9119.11 9944.56 543.19 o 8 0 0 612.77 725.38 45.69 o 9 0 0 2209.80 2205.54 109.58 o 10 0 0 3286.38 3415.14 163.79 o 11 0 0 195.03 179.03 36.32 o 1 1 0 31616.38 36759.78 1036.34 o 2 1 0 74727.60 81009.87 3910.39 o 3 1 0 4665.82 5447.51 163.37 o 4 1 0 16610.22 19067.99 791.67 o 5 1 0 27039.94 32321.15 1007.52 o 6 1 0 5432.87 5887.45 187.21 o 7 1 0 2635.46 2874.72 95.46 o 8 1 0 7606.48 8184.74 260.87 o 9 1 0 1556.16 1613.01 59.42 o 10 1 0 18.14 15.97 15.93 o 11 1 0 868.38 862.26 58.40 o 12 1 0 765.35 738.50 75.51 o 0 2 0 99817.87 98900.34 6451.82 o 1 2 0 17896.45 19094.22 698.46 o 2 2 0 11387.66 12776.38 407.55 o 3 2 0 35707.03 38446.54 1063.38 o 4 2 0 19200.67 20977.14 536.70 o 5 2 0 189.53 199.66 11.63 o 6 2 0 11572.32 12296.14 347.22 o 7 2 0 7935.61 8389.18 239.09 o 8 2 0 571.81 568.31 27.28 o 9 2 0 1974.21 1933.13 79.42 o 10 2 0 2950.50 3036.71 147.68 o 11 2 0 179.31 156.01 33.80 o 12 2 0 177.63 150.97 29.34 o 1 3 0 23904.29 23116.21 1548.60 o 2 3 0 43904.52 44464.36 2393.02 o 3 3 0 3456.14 3970.56 126.22 o 4 3 0 12864.48 14299.17 368.25 o 5 3 0 19670.47 20781.28 584.82 o 6 3 0 4065.83 4200.03 121.33 o 7 3 0 2063.53 2075.72 70.50 o 8 3 0 5950.58 6138.22 230.00 o 9 3 0 1214.81 1221.34 78.53 o 10 3 0 13.86 -4.90 20.15 o 11 3 0 704.44 645.90 78.43 o 12 3 0 625.87 520.57 65.32 o 0 4 0 45545.57 45039.46 2938.66 o 1 4 0 10609.00 10922.31 505.26 o 2 4 0 5680.26 6214.75 195.62 o 3 4 0 21521.58 22167.79 980.54 o 4 4 0 12053.06 13463.16 419.99 o 5 4 0 87.97 85.15 8.65 o 6 4 0 7740.76 8133.58 300.95 o 7 4 0 5452.56 5425.41 203.51 o 8 4 0 423.83 428.75 26.23 o 9 4 0 1406.02 1421.38 116.14 o 10 4 0 2155.07 2036.54 124.70 o 11 4 0 137.83 102.75 23.95 o 1 5 0 13376.34 14230.74 659.05 o 2 5 0 22623.82 26239.15 833.25 o 3 5 0 1708.32 1882.79 74.82 o 4 5 0 7096.11 7719.91 284.38 o 5 5 0 11512.13 11914.86 437.82 o 6 5 0 2399.90 2474.14 95.71 o 7 5 0 1264.73 1230.81 52.19 o 8 5 0 3718.70 3718.11 173.65 o 9 5 0 785.61 819.98 51.71 o 10 5 0 8.70 -1.31 19.87 o 0 6 0 21350.93 22909.02 1497.39 o 1 6 0 4979.58 5654.20 265.86 o 2 6 0 2498.64 2721.92 185.47 o 3 6 0 11016.66 11850.89 536.45 o 4 6 0 6232.96 6684.87 247.35 o 5 6 0 51.49 65.68 10.81 o 6 6 0 4112.92 4303.37 162.40 o 7 6 0 3087.82 3174.31 130.42 o 8 6 0 245.01 225.41 24.70 o 9 6 0 819.55 748.22 47.37 o 1 7 0 5981.10 7213.70 338.43 o 2 7 0 10159.13 11086.79 729.69 o 3 7 0 751.55 847.76 67.20 o 4 7 0 3187.73 3536.38 132.95 o 5 7 0 5624.64 5947.29 221.23 o 6 7 0 1194.76 1277.67 53.14 o 7 7 0 639.19 606.59 30.88 o 8 7 0 1935.73 1898.38 126.88 o 0 8 0 8903.48 10843.13 716.43 o 1 8 0 2098.87 2562.28 179.13 o 2 8 0 1049.89 1309.64 98.67 o 3 8 0 4796.16 5604.06 374.99 o 4 8 0 2704.84 2965.39 141.82 o 5 8 0 23.84 47.09 10.39 o 6 8 0 1860.38 1986.38 108.70 o 7 8 0 1484.46 1466.68 81.34 o 1 9 0 2341.06 3069.99 214.07 o 2 9 0 3978.83 5033.32 340.15 o 3 9 0 323.25 430.21 49.39 o 4 9 0 1289.63 1648.81 122.03 o 5 9 0 2400.87 2080.51 138.85 o 6 9 0 519.17 454.87 36.32 o 2 10 0 407.23 508.10 56.21 o 3 10 0 1853.94 2485.58 177.55 o 4 10 0 1031.28 1464.63 112.53 o -12 0 1 897.78 774.72 73.63 o -11 0 1 4694.25 4434.20 209.04 o -10 0 1 2218.53 2193.33 110.17 o -9 0 1 329.55 333.76 31.89 o -8 0 1 6673.13 6944.93 313.65 o -7 0 1 6821.40 7456.67 334.86 o -6 0 1 3.40 -5.20 9.76 o -5 0 1 6555.89 7389.50 329.30 o -4 0 1 6094.85 7227.74 321.21 o -3 0 1 180.86 239.55 15.83 o -2 0 1 1622.44 1926.91 107.47 o 0 0 1 80.16 126.05 12.57 o 1 0 1 1100.61 1070.61 60.22 o 2 0 1 546.40 538.38 24.17 o 3 0 1 122.55 119.46 16.38 o 4 0 1 419.65 402.43 30.33 o 5 0 1 1398.72 1464.94 71.73 o 6 0 1 562.20 617.53 38.39 o 7 0 1 2.63 -14.28 14.28 o 8 0 1 755.92 760.99 48.32 o 9 0 1 746.95 780.94 51.49 o 10 0 1 17.88 2.24 21.90 o 11 0 1 294.70 224.95 41.17 o -12 1 1 2649.14 2388.83 122.47 o -11 1 1 66.61 68.57 23.80 o -10 1 1 3415.25 3301.99 111.54 o -9 1 1 6900.29 6840.19 219.68 o -8 1 1 722.55 788.61 33.03 o -7 1 1 2784.67 2986.44 98.15 o -6 1 1 7348.59 8391.31 264.63 o -5 1 1 2899.91 3051.98 134.03 o -4 1 1 311.99 306.97 19.68 o -3 1 1 4359.58 4720.80 171.21 o -2 1 1 3540.30 3827.26 155.74 o -1 1 1 138.99 77.53 11.93 o 0 1 1 1069.79 978.42 25.08 o 1 1 1 8.55 14.81 1.99 o 2 1 1 41.21 33.09 3.56 o 3 1 1 809.56 860.21 27.24 o 4 1 1 1475.64 1654.05 70.48 o 5 1 1 134.52 132.03 10.98 o 6 1 1 991.68 1050.12 47.95 o 7 1 1 1492.18 1547.35 64.58 o 8 1 1 25.13 22.64 12.42 o 9 1 1 210.92 202.92 18.92 o 10 1 1 253.54 200.74 29.46 o 11 1 1 77.63 29.30 25.68 o 12 1 1 45.85 0.49 29.00 o -12 2 1 807.61 715.53 52.93 o -11 2 1 4220.79 4065.62 269.14 o -10 2 1 1977.31 1850.82 95.52 o -9 2 1 286.41 236.77 17.29 o -8 2 1 5843.34 5923.54 170.02 o -7 2 1 6028.71 6160.35 176.08 o -6 2 1 2.57 0.77 5.86 o -5 2 1 5340.34 5545.65 174.95 o -4 2 1 5415.73 6103.58 172.69 o -3 2 1 157.79 166.52 11.34 o -2 2 1 1134.95 1172.24 41.16 o -1 2 1 289.71 285.04 16.16 o 0 2 1 66.24 61.62 6.14 o 1 2 1 622.14 661.73 32.32 o 2 2 1 406.20 450.49 15.95 o 3 2 1 81.24 68.68 4.99 o 4 2 1 269.53 274.75 14.00 o 5 2 1 1233.59 1270.88 44.56 o 6 2 1 480.69 472.29 22.95 o 7 2 1 1.24 -9.90 9.90 o 8 2 1 667.49 606.94 33.76 o 9 2 1 669.20 636.60 46.13 o 10 2 1 15.72 -14.29 42.06 o 11 2 1 265.68 273.46 36.87 o -12 3 1 2175.01 1924.90 163.54 o -11 3 1 53.54 60.61 23.13 o -10 3 1 2723.00 2739.03 223.47 o -9 3 1 5487.93 5183.21 195.26 o -8 3 1 542.41 507.68 27.93 o -7 3 1 2111.24 2106.15 63.38 o -6 3 1 5602.98 5805.33 173.42 o -5 3 1 2030.62 2001.76 56.88 o -4 3 1 271.90 285.14 14.81 o -3 3 1 2666.91 2611.16 77.94 o -2 3 1 1984.02 1866.85 60.15 o -1 3 1 41.68 52.47 9.24 o 0 3 1 279.21 247.86 19.14 o 1 3 1 1.30 5.46 3.66 o 2 3 1 20.07 16.89 3.16 o 3 3 1 720.41 809.78 28.73 o 4 3 1 1045.14 1177.80 33.50 o 5 3 1 76.05 71.97 8.82 o 6 3 1 765.21 784.04 28.06 o 7 3 1 1157.34 1271.52 68.21 o 8 3 1 14.91 -6.07 18.29 o 9 3 1 167.92 165.02 26.20 o 10 3 1 200.99 142.76 28.31 o 11 3 1 59.63 58.18 25.25 o -11 4 1 3079.74 2750.11 141.62 o -10 4 1 1424.42 1377.38 139.84 o -9 4 1 195.62 163.94 21.90 o -8 4 1 4017.33 3835.71 146.06 o -7 4 1 4124.30 3844.15 145.45 o -6 4 1 2.93 -4.03 8.08 o -5 4 1 3293.45 3317.69 95.38 o -4 4 1 3546.88 3710.98 95.08 o -3 4 1 136.84 126.80 7.29 o -2 4 1 615.44 626.63 41.27 o -1 4 1 292.24 185.83 19.13 o 0 4 1 56.30 50.47 11.05 o 1 4 1 231.97 247.37 14.02 o 2 4 1 200.60 224.39 11.01 o 3 4 1 47.60 34.15 6.12 o 4 4 1 138.49 126.43 9.31 o 5 4 1 802.94 870.27 38.53 o 6 4 1 320.79 311.93 21.29 o 7 4 1 0.47 -13.58 13.58 o 8 4 1 463.10 437.40 37.05 o 9 4 1 478.49 518.29 66.65 o 10 4 1 10.94 -20.47 21.57 o -11 5 1 36.76 34.47 19.20 o -10 5 1 1779.38 1646.18 117.23 o -9 5 1 3500.75 3192.04 151.09 o -8 5 1 345.48 326.16 22.36 o -7 5 1 1287.56 1201.32 50.41 o -6 5 1 3340.76 3351.70 126.88 o -5 5 1 1172.53 1164.39 47.23 o -4 5 1 167.01 176.14 13.12 o -3 5 1 1432.15 1304.92 43.54 o -2 5 1 950.55 964.64 71.85 o -1 5 1 23.76 32.26 17.81 o 0 5 1 113.79 81.09 13.74 o 1 5 1 2.07 -9.92 9.92 o 2 5 1 2.16 2.11 6.07 o 3 5 1 401.68 445.89 22.28 o 4 5 1 580.86 620.61 29.05 o 5 5 1 37.90 23.05 10.23 o 6 5 1 469.89 451.36 29.49 o 7 5 1 697.06 698.97 44.13 o 8 5 1 7.95 11.74 17.67 o 9 5 1 110.92 87.99 23.08 o 10 5 1 127.67 103.92 24.04 o -10 6 1 853.74 782.93 49.14 o -9 6 1 110.53 96.08 19.43 o -8 6 1 2262.08 2122.40 84.37 o -7 6 1 2262.36 2118.36 83.15 o -6 6 1 3.29 -2.25 8.86 o -5 6 1 1711.23 1642.73 64.49 o -4 6 1 1783.07 1778.29 68.54 o -3 6 1 90.54 76.22 11.48 o -2 6 1 302.38 287.11 32.86 o -1 6 1 147.97 88.01 14.56 o 0 6 1 36.41 35.36 13.36 o 1 6 1 108.99 112.15 16.57 o 2 6 1 89.43 92.98 14.78 o 3 6 1 25.29 22.56 8.84 o 4 6 1 83.96 101.19 11.80 o 5 6 1 404.50 460.88 25.39 o 6 6 1 171.34 166.45 15.73 o 7 6 1 0.44 -14.91 14.91 o 8 6 1 261.46 218.40 25.43 o 9 6 1 275.74 254.09 33.60 o -9 7 1 1866.70 1621.90 82.00 o -8 7 1 187.74 170.16 15.97 o -7 7 1 648.73 620.83 30.56 o -6 7 1 1645.45 1687.35 67.10 o -5 7 1 579.47 556.15 26.58 o -4 7 1 73.18 73.43 12.72 o -3 7 1 674.97 657.44 55.42 o -2 7 1 444.03 468.51 44.34 o -1 7 1 14.85 23.06 17.81 o 0 7 1 60.42 44.42 20.63 o 1 7 1 0.32 -14.84 14.84 o 2 7 1 0.19 7.85 19.89 o 3 7 1 170.16 186.17 20.04 o 4 7 1 265.81 276.05 18.96 o 5 7 1 17.46 16.66 10.86 o 6 7 1 237.29 220.07 18.41 o 7 7 1 345.17 320.35 28.45 o 8 7 1 3.74 -14.66 14.66 o -8 8 1 1084.50 1021.25 46.68 o -7 8 1 1066.82 1040.61 45.05 o -6 8 1 2.38 5.19 13.14 o -5 8 1 760.56 736.10 41.34 o -4 8 1 785.15 780.56 42.29 o -3 8 1 40.81 75.41 21.18 o -2 8 1 123.86 114.60 23.85 o -1 8 1 62.30 38.20 23.16 o 0 8 1 17.29 16.92 23.06 o 1 8 1 51.29 66.73 19.28 o 2 8 1 38.43 29.89 26.03 o 3 8 1 7.55 13.46 23.75 o 4 8 1 42.42 49.01 14.77 o 5 8 1 173.43 170.91 27.06 o 6 8 1 73.96 59.45 13.41 o 7 8 1 0.32 -18.31 18.31 o -7 9 1 280.66 189.92 25.73 o -6 9 1 705.53 691.17 64.92 o -5 9 1 247.38 319.27 39.39 o -4 9 1 25.39 28.40 20.68 o -3 9 1 272.52 260.09 37.61 o -2 9 1 194.75 213.57 33.06 o -1 9 1 7.50 5.84 22.47 o 0 9 1 25.93 2.18 26.23 o 2 9 1 0.08 -26.82 26.82 o 3 9 1 64.73 59.88 31.27 o 4 9 1 107.02 124.80 34.94 o 5 9 1 6.35 -15.45 15.45 o 6 9 1 104.61 58.53 32.26 o -4 10 1 317.86 372.81 44.24 o -3 10 1 15.86 33.55 23.36 o -2 10 1 45.88 68.88 27.81 o -1 10 1 24.83 24.74 27.91 o -12 0 2 85.72 98.18 32.46 o -11 0 2 138.17 91.96 23.33 o -10 0 2 22.83 3.94 16.90 o -9 0 2 682.57 715.27 44.08 o -8 0 2 950.56 974.29 52.35 o -7 0 2 0.15 -10.22 10.22 o -6 0 2 2238.44 2600.06 119.95 o -5 0 2 2766.26 3056.02 138.77 o -4 0 2 45.23 29.29 8.51 o -3 0 2 1211.55 1324.41 43.22 o -2 0 2 3961.54 4118.03 114.24 o -1 0 2 362.38 326.36 10.18 o 0 0 2 1669.79 1716.42 61.41 o 1 0 2 5.11 6.15 4.46 o 2 0 2 533.78 489.61 49.63 o 4 0 2 725.74 645.75 36.81 o 5 0 2 2081.02 2064.12 114.95 o 6 0 2 297.87 300.43 27.85 o 7 0 2 1474.37 1390.55 73.45 o 8 0 2 3096.43 3127.95 190.22 o 9 0 2 455.68 472.40 42.09 o 10 0 2 496.71 403.99 55.03 o -13 1 2 5.94 -29.20 29.20 o -12 1 2 8.91 -20.54 20.54 o -11 1 2 36.23 22.37 14.98 o -10 1 2 448.07 404.94 24.66 o -9 1 2 165.14 144.45 14.25 o -8 1 2 484.40 522.50 24.29 o -7 1 2 2056.96 2225.74 73.86 o -6 1 2 779.11 848.31 31.27 o -5 1 2 470.72 500.52 39.28 o -4 1 2 4463.25 4400.74 195.69 o -3 1 2 1461.83 1450.59 84.52 o -2 1 2 824.26 833.96 40.36 o -1 1 2 772.66 771.03 24.73 o 0 1 2 205.03 216.84 8.03 o 2 1 2 77.98 82.85 5.79 o 3 1 2 816.79 801.38 29.35 o 4 1 2 905.26 922.73 35.21 o 5 1 2 291.57 265.33 17.31 o 6 1 2 2482.90 2593.69 87.01 o 7 1 2 1509.68 1493.97 55.15 o 8 1 2 16.94 11.50 13.78 o 9 1 2 2180.54 2243.75 92.76 o 10 1 2 1979.63 1847.49 101.21 o 11 1 2 9.02 6.33 35.33 o -13 2 2 14.65 8.44 21.85 o -12 2 2 76.91 73.20 24.81 o -11 2 2 123.74 88.06 22.60 o -10 2 2 21.77 -7.65 18.04 o -9 2 2 594.26 568.65 23.80 o -8 2 2 848.31 824.48 32.89 o -7 2 2 0.10 -7.10 7.10 o -6 2 2 1906.62 2003.21 66.05 o -5 2 2 2270.09 2265.52 111.65 o -4 2 2 49.85 40.03 4.58 o -3 2 2 1124.13 1142.52 50.51 o -2 2 2 2817.53 2657.11 81.90 o -1 2 2 207.55 188.33 10.48 o 0 2 2 1052.44 1089.26 29.22 o 1 2 2 12.55 8.13 3.37 o 2 2 2 439.03 405.44 13.28 o 3 2 2 8.28 4.06 5.45 o 4 2 2 676.47 617.96 25.69 o 5 2 2 1766.65 1815.03 62.52 o 6 2 2 270.27 297.61 20.14 o 7 2 2 1311.62 1315.43 50.17 o 8 2 2 2763.76 2752.29 109.20 o 9 2 2 406.38 435.58 41.30 o 10 2 2 447.43 413.39 42.73 o 11 2 2 1779.41 1771.39 100.45 o -12 3 2 6.71 -20.01 20.01 o -11 3 2 26.84 0.10 18.54 o -10 3 2 351.82 293.04 23.30 o -9 3 2 128.00 97.51 13.63 o -8 3 2 364.31 342.34 18.57 o -7 3 2 1513.61 1610.35 49.40 o -6 3 2 637.54 667.54 25.85 o -5 3 2 373.11 376.46 20.04 o -4 3 2 2948.15 3036.61 85.82 o -3 3 2 969.91 960.67 28.14 o -2 3 2 353.34 427.09 18.54 o -1 3 2 650.09 676.43 22.81 o 0 3 2 130.29 136.65 7.97 o 1 3 2 16.83 10.87 5.87 o 2 3 2 20.24 16.24 4.33 o 3 3 2 536.97 504.82 17.38 o 4 3 2 669.85 719.34 25.39 o 5 3 2 221.67 196.58 14.82 o 6 3 2 1950.35 2001.98 79.85 o 7 3 2 1157.02 1166.45 65.69 o 8 3 2 13.27 13.75 20.99 o 9 3 2 1762.13 1802.45 127.07 o 10 3 2 1601.31 1426.66 83.19 o -12 4 2 55.06 27.97 20.23 o -11 4 2 88.25 63.23 21.31 o -10 4 2 16.51 2.56 16.55 o -9 4 2 409.37 377.06 24.02 o -8 4 2 576.14 563.04 28.75 o -7 4 2 0.52 -8.15 8.15 o -6 4 2 1225.54 1216.75 49.38 o -5 4 2 1392.47 1353.39 39.88 o -4 4 2 39.75 39.66 4.04 o -3 4 2 755.95 774.62 28.13 o -2 4 2 1444.26 1506.40 67.44 o -1 4 2 77.17 83.61 6.53 o 0 4 2 429.28 453.29 27.75 o 1 4 2 14.71 -0.53 4.83 o 2 4 2 257.68 228.43 12.25 o 3 4 2 8.37 6.52 6.85 o 4 4 2 475.62 430.50 20.87 o 5 4 2 1170.93 1225.73 51.94 o 6 4 2 184.90 213.79 18.80 o 7 4 2 924.41 935.01 56.43 o 8 4 2 1974.15 1842.05 96.05 o 9 4 2 295.25 312.29 35.25 o 10 4 2 333.34 303.20 39.39 o -11 5 2 16.89 -8.11 16.93 o -10 5 2 217.39 215.76 24.78 o -9 5 2 80.32 58.48 12.38 o -8 5 2 216.64 188.81 15.42 o -7 5 2 897.73 867.82 38.17 o -6 5 2 370.81 356.31 19.98 o -5 5 2 212.47 178.81 22.17 o -4 5 2 1581.63 1624.29 62.58 o -3 5 2 501.31 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