#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018260.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_2018260_Fobs loop_ _publ_author_name 'Suarez, Sebastian A.' 'Foi, Ana' 'Eady, Shawn' 'Larsen, Anna' 'Doctorovich, Fabio' _publ_section_title ; N-Butylpyridinium undecachlorocarbadodecaborate and comparison with similar compounds ; _journal_coeditor_code SF3157 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o417 _journal_page_last o420 _journal_volume 67 _journal_year 2011 _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 111.100 _cell_angle_gamma 90.000 _cell_length_a 32.9289 _cell_length_b 10.2492 _cell_length_c 17.6340 _exptl_crystal_F_000 2591.76 _reflns_d_resolution_high 0.8022 _[local]_cod_data_source_file sf3157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_696 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 517.63 _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 4 0 0 194536.83 231398.67 568.18 o 6 0 0 104.00 163.31 96.58 o 8 0 0 101242.83 116100.36 505.98 o 10 0 0 46150.01 45115.95 319.33 o 12 0 0 14597.68 14609.95 147.83 o 14 0 0 3623.00 2744.17 334.88 o 16 0 0 11902.71 12683.96 406.52 o 18 0 0 2704.13 2524.25 92.58 o 20 0 0 3998.34 3895.84 113.19 o 22 0 0 16436.91 16440.16 322.25 o 24 0 0 322.98 319.80 107.72 o 26 0 0 11930.65 14390.18 324.84 o 28 0 0 2546.13 2638.43 110.74 o 30 0 0 271.71 221.58 99.02 o 32 0 0 2798.13 2854.04 547.07 o 34 0 0 3356.74 3402.96 492.24 o 36 0 0 366.95 273.02 71.25 o 38 0 0 49.73 38.31 52.83 o 1 1 0 87651.92 77982.89 191.59 o 3 1 0 25848.75 27335.50 1328.12 o 5 1 0 14206.20 12696.77 2506.88 o 7 1 0 25012.02 23752.76 421.15 o 9 1 0 71701.86 60687.45 215.47 o 11 1 0 2707.46 2220.99 103.92 o 13 1 0 12244.61 16607.06 179.14 o 15 1 0 2003.32 1924.63 68.09 o 17 1 0 749.32 809.76 58.73 o 19 1 0 21.95 38.39 51.61 o 21 1 0 186.02 189.91 72.85 o 23 1 0 2284.58 2307.17 107.10 o 25 1 0 240.28 335.41 76.72 o 27 1 0 3710.76 4191.21 228.01 o 29 1 0 340.62 352.49 71.23 o 31 1 0 1146.32 1651.27 109.05 o 33 1 0 349.01 271.82 71.96 o 35 1 0 425.39 487.64 61.19 o 37 1 0 237.06 142.51 42.45 o 0 2 0 8886.56 8724.82 107.48 o 2 2 0 14560.70 14548.88 127.68 o 4 2 0 3194.65 3321.84 74.86 o 6 2 0 5308.51 6041.23 344.89 o 8 2 0 8185.23 8195.08 160.34 o 10 2 0 17.75 25.93 38.01 o 12 2 0 26365.23 26794.56 1068.06 o 14 2 0 21295.65 17919.33 357.67 o 16 2 0 256.81 555.59 68.10 o 18 2 0 11997.48 11862.65 191.25 o 20 2 0 3789.49 3538.59 163.17 o 22 2 0 7285.34 7815.44 165.17 o 24 2 0 408.55 463.46 128.87 o 26 2 0 1292.63 1307.94 105.92 o 28 2 0 0.14 56.63 59.54 o 30 2 0 1188.38 1041.26 90.88 o 32 2 0 6.94 23.81 52.22 o 34 2 0 90.70 17.95 67.65 o 36 2 0 224.68 204.45 43.88 o 1 3 0 132928.05 128277.17 2083.34 o 3 3 0 39370.68 41391.71 472.61 o 5 3 0 147259.63 173385.02 4306.89 o 7 3 0 14566.58 17044.94 148.80 o 9 3 0 61589.63 54245.95 3162.58 o 11 3 0 108.72 101.28 37.86 o 13 3 0 79.32 120.79 46.33 o 15 3 0 6701.75 6948.90 162.67 o 17 3 0 823.57 754.00 155.05 o 19 3 0 564.59 575.71 112.78 o 21 3 0 5.35 107.40 106.36 o 23 3 0 0.18 11.57 107.54 o 25 3 0 3486.86 3404.54 179.52 o 27 3 0 18315.21 20319.24 604.74 o 29 3 0 1948.46 1628.55 81.30 o 31 3 0 233.76 212.55 54.12 o 33 3 0 20.36 37.76 58.08 o 35 3 0 1298.34 1048.17 241.83 o 37 3 0 135.30 129.42 54.47 o 0 4 0 79438.49 116949.98 832.65 o 2 4 0 2032.75 2957.17 127.54 o 4 4 0 35907.45 35299.57 2164.50 o 6 4 0 1481.86 1511.31 62.32 o 8 4 0 1316.18 1839.13 238.58 o 10 4 0 2735.21 1937.43 93.16 o 12 4 0 457.41 270.65 83.19 o 14 4 0 16961.55 16432.57 354.73 o 16 4 0 377.78 373.87 69.02 o 18 4 0 5.78 -0.25 72.17 o 20 4 0 1950.92 1810.52 135.27 o 22 4 0 614.51 574.25 118.73 o 24 4 0 490.06 455.18 100.48 o 26 4 0 940.99 1122.44 114.21 o 28 4 0 11.19 16.99 69.15 o 30 4 0 8.04 56.12 64.50 o 32 4 0 83.17 114.32 61.38 o 34 4 0 837.88 933.00 61.06 o 36 4 0 114.95 70.30 49.12 o 1 5 0 2391.44 3681.87 291.72 o 3 5 0 8968.79 8990.65 1142.05 o 5 5 0 9777.33 11990.27 399.39 o 7 5 0 6097.11 6296.64 266.91 o 9 5 0 3496.38 3650.63 130.75 o 11 5 0 2131.43 2369.97 314.72 o 13 5 0 66230.32 73338.80 4433.80 o 15 5 0 149.59 132.66 60.83 o 17 5 0 551.53 642.90 85.22 o 19 5 0 153.25 56.80 74.36 o 21 5 0 5763.46 6395.82 226.15 o 23 5 0 71.15 62.13 70.78 o 25 5 0 562.01 560.52 107.34 o 27 5 0 426.34 705.22 112.63 o 29 5 0 78.48 152.68 100.50 o 31 5 0 582.60 494.34 130.29 o 33 5 0 115.40 168.31 54.22 o 35 5 0 253.01 134.89 47.64 o 0 6 0 26926.04 31398.56 514.42 o 2 6 0 46.83 110.79 94.35 o 4 6 0 5919.76 4074.83 321.29 o 6 6 0 2915.26 3183.87 279.68 o 8 6 0 1959.93 2038.43 118.11 o 10 6 0 2076.62 2403.97 122.66 o 12 6 0 72.07 34.95 82.91 o 14 6 0 2292.30 2108.85 128.35 o 16 6 0 172.99 212.35 80.41 o 18 6 0 4451.01 3883.85 692.49 o 20 6 0 262.23 444.85 104.09 o 22 6 0 2776.78 3000.05 198.17 o 24 6 0 158.57 281.95 134.75 o 26 6 0 37.22 90.59 64.59 o 28 6 0 16.07 -37.79 71.33 o 30 6 0 284.94 226.09 65.03 o 32 6 0 47.55 14.68 49.40 o 1 7 0 3597.40 3366.47 195.84 o 3 7 0 786.34 644.63 207.25 o 5 7 0 230.35 272.25 108.07 o 7 7 0 3391.61 3656.34 308.44 o 9 7 0 1016.13 1293.35 205.58 o 11 7 0 7034.75 6644.40 593.02 o 13 7 0 1618.43 1508.75 192.51 o 15 7 0 1046.63 1193.44 159.32 o 17 7 0 39.74 44.29 61.27 o 19 7 0 574.56 456.24 70.46 o 21 7 0 1425.95 1416.81 143.18 o 23 7 0 327.08 281.30 80.82 o 25 7 0 541.40 526.17 72.03 o 27 7 0 28.92 48.50 58.23 o 29 7 0 237.10 240.97 57.04 o 31 7 0 81.05 104.43 41.10 o 0 8 0 8901.08 7095.64 269.96 o 2 8 0 958.60 700.39 171.03 o 4 8 0 1019.92 1007.64 130.51 o 6 8 0 5.80 -26.14 97.32 o 8 8 0 231.80 270.63 104.08 o 10 8 0 3.15 44.17 90.13 o 12 8 0 142.93 173.37 55.20 o 14 8 0 1628.34 2004.67 158.22 o 16 8 0 10.30 32.95 79.40 o 18 8 0 1553.99 1921.59 151.20 o 20 8 0 2676.33 2592.66 226.26 o 22 8 0 924.53 1064.59 69.66 o 24 8 0 172.43 81.52 57.75 o 26 8 0 4.05 -36.04 45.44 o 28 8 0 22.59 15.77 36.89 o 1 9 0 108.51 148.05 50.88 o 3 9 0 14.30 39.52 47.26 o 5 9 0 104.42 131.44 50.14 o 7 9 0 29.09 -13.91 45.22 o 9 9 0 568.37 413.12 47.39 o 11 9 0 823.88 1072.97 69.85 o 13 9 0 562.97 631.68 80.53 o 15 9 0 140.99 239.97 81.20 o 17 9 0 53.58 31.75 83.05 o 19 9 0 8.82 37.57 78.70 o 21 9 0 60.94 49.61 62.36 o 23 9 0 221.47 96.95 51.06 o 25 9 0 0.24 24.10 48.65 o 27 9 0 1.84 -10.07 70.08 o 0 10 0 148.53 143.56 74.93 o 2 10 0 85.51 85.92 51.58 o 4 10 0 662.92 640.07 82.39 o 6 10 0 303.40 345.37 60.42 o 8 10 0 973.96 1015.92 96.05 o 10 10 0 38.69 41.33 69.74 o 12 10 0 67.73 197.44 146.05 o 14 10 0 5.01 -21.03 102.03 o 16 10 0 238.15 84.40 99.77 o 18 10 0 7.80 38.72 86.83 o 20 10 0 0.05 -38.06 77.29 o 22 10 0 45.14 6.20 49.76 o 1 11 0 13.89 -5.44 42.51 o 3 11 0 363.05 344.36 48.99 o 5 11 0 349.37 406.20 50.45 o 7 11 0 805.28 877.54 89.61 o 9 11 0 227.04 276.27 73.81 o 11 11 0 1947.10 2418.30 135.75 o 13 11 0 36.04 35.78 81.30 o 15 11 0 876.67 1015.84 111.88 o 17 11 0 4.68 71.08 73.12 o 19 11 0 47.55 49.00 47.77 o 0 12 0 239.52 163.90 54.52 o 2 12 0 0.65 1.05 55.75 o 4 12 0 426.92 452.17 65.65 o 6 12 0 1.49 -9.11 53.99 o 8 12 0 111.76 93.75 54.79 o 10 12 0 49.82 24.58 49.14 o 12 12 0 27.59 -13.70 52.12 o -37 1 1 93.39 75.55 63.74 o -35 1 1 82.40 60.10 62.58 o -33 1 1 1440.67 1754.07 126.02 o -31 1 1 144.48 118.96 69.41 o -29 1 1 724.11 770.51 83.98 o -27 1 1 2096.40 2262.58 113.29 o -25 1 1 885.22 1055.72 88.92 o -23 1 1 12490.29 12121.36 202.19 o -21 1 1 47.80 39.81 73.96 o -19 1 1 23092.21 24333.28 918.16 o -17 1 1 975.41 1371.98 90.63 o -15 1 1 7144.78 6370.35 253.95 o -13 1 1 24072.30 23084.63 1220.27 o -11 1 1 194148.42 163834.17 509.41 o -9 1 1 78581.80 75042.23 433.52 o -7 1 1 15020.35 14358.52 169.79 o -5 1 1 1460.19 943.56 34.84 o -3 1 1 1729.59 1195.67 41.68 o -1 1 1 2629.99 2576.00 56.65 o 1 1 1 6236.48 6473.79 77.97 o 3 1 1 63.46 115.55 58.02 o 5 1 1 5022.39 5766.97 146.89 o 7 1 1 56044.66 63988.43 4785.43 o 9 1 1 70221.16 62879.92 288.09 o 11 1 1 122450.47 103297.09 861.09 o 13 1 1 10742.41 10762.15 218.39 o 15 1 1 455.05 471.14 62.93 o 17 1 1 408.82 492.97 58.02 o 19 1 1 6.89 57.32 53.18 o 21 1 1 7839.44 8331.51 287.91 o 23 1 1 1764.84 1512.24 145.28 o 25 1 1 783.31 870.47 96.33 o 27 1 1 7.56 47.69 50.53 o 29 1 1 460.73 369.73 73.84 o 31 1 1 944.76 1171.68 127.35 o 33 1 1 790.83 735.10 78.44 o 35 1 1 1.90 21.63 45.53 o 37 1 1 3.50 28.17 40.76 o -38 2 1 536.29 384.99 87.45 o -36 2 1 25.20 10.15 73.20 o -34 2 1 0.01 34.73 61.89 o -32 2 1 37.62 56.62 54.96 o -30 2 1 24.76 72.34 55.90 o -28 2 1 4124.78 4311.36 112.58 o -26 2 1 794.96 771.88 97.71 o -24 2 1 4402.67 4801.99 299.24 o -22 2 1 5707.71 6360.43 350.20 o -20 2 1 1758.38 1883.70 176.23 o -18 2 1 58826.66 60167.98 4757.44 o -16 2 1 33946.52 31355.45 281.29 o -14 2 1 778.77 567.07 53.12 o -12 2 1 1121.17 672.18 51.19 o -10 2 1 46373.79 49637.03 555.10 o -8 2 1 22.27 28.90 31.46 o -6 2 1 53.95 41.75 33.39 o -4 2 1 4003.28 3682.28 156.34 o -2 2 1 207.04 87.88 30.48 o 0 2 1 2291.76 1527.64 54.21 o 2 2 1 1219.28 1064.89 89.50 o 4 2 1 61630.86 65605.78 505.97 o 6 2 1 10305.62 14081.89 111.14 o 8 2 1 3048.47 3765.65 363.06 o 10 2 1 34.43 -2.38 29.93 o 12 2 1 1299.55 1366.49 124.81 o 14 2 1 6245.76 6598.69 135.81 o 16 2 1 25497.71 28317.63 1502.62 o 18 2 1 486.00 568.19 63.17 o 20 2 1 2295.97 2352.49 85.31 o 22 2 1 68.16 48.62 70.31 o 24 2 1 2778.72 3011.69 185.38 o 26 2 1 1360.92 1410.33 85.87 o 28 2 1 64.56 29.55 54.21 o 30 2 1 4.85 54.68 53.49 o 32 2 1 10.05 -4.06 53.17 o 34 2 1 884.46 901.89 63.33 o 36 2 1 561.22 416.93 93.87 o -37 3 1 196.39 291.86 105.25 o -35 3 1 1176.45 1161.88 96.54 o -33 3 1 87.94 48.27 60.74 o -31 3 1 1305.22 1475.33 91.88 o -29 3 1 280.92 400.46 57.28 o -27 3 1 44.48 116.10 66.07 o -25 3 1 5214.07 5422.09 214.20 o -23 3 1 73.44 10.95 99.56 o -21 3 1 423.75 463.36 79.01 o -19 3 1 2910.28 3194.32 191.33 o -17 3 1 774.51 645.79 68.82 o -15 3 1 6622.56 7248.40 186.63 o -13 3 1 1150.14 931.87 51.84 o -11 3 1 7444.69 7024.04 199.55 o -9 3 1 3216.63 3507.55 353.44 o -7 3 1 35906.77 40904.40 1559.32 o -5 3 1 4994.03 7979.07 137.47 o -3 3 1 76.97 247.87 30.98 o -1 3 1 29038.35 29359.30 231.16 o 1 3 1 0.08 103.44 29.89 o 3 3 1 154114.23 167512.27 1127.71 o 5 3 1 9000.12 10574.26 217.53 o 7 3 1 45097.70 53339.98 1239.73 o 9 3 1 990.93 858.62 72.72 o 11 3 1 505.59 746.29 60.21 o 13 3 1 2840.87 2655.94 116.72 o 15 3 1 91.97 71.63 88.91 o 17 3 1 3734.15 3035.16 192.15 o 19 3 1 1306.08 1450.41 101.31 o 21 3 1 5977.61 7030.97 229.44 o 23 3 1 2270.57 2585.58 172.94 o 25 3 1 1305.19 1386.42 92.58 o 27 3 1 370.48 447.90 59.50 o 29 3 1 989.75 927.60 126.43 o 31 3 1 430.29 407.49 73.39 o 33 3 1 1290.09 1352.78 62.42 o 35 3 1 308.00 207.45 41.17 o -36 4 1 2152.14 2282.94 1078.72 o -34 4 1 165.37 169.22 63.39 o -32 4 1 6.73 -12.90 64.50 o -30 4 1 28.12 91.20 79.93 o -28 4 1 218.72 235.21 73.64 o -26 4 1 40.32 35.74 61.88 o -24 4 1 6770.65 7086.94 235.52 o -22 4 1 911.83 811.02 112.37 o -20 4 1 12331.25 12053.39 370.56 o -18 4 1 16387.13 15835.15 227.40 o -16 4 1 27982.38 27432.22 296.01 o -14 4 1 21650.88 21681.73 715.39 o -12 4 1 3176.76 3027.45 106.71 o -10 4 1 2729.68 2450.41 121.47 o -8 4 1 3598.05 4143.67 205.63 o -6 4 1 23682.19 31260.04 507.41 o -4 4 1 25373.90 23287.76 2697.65 o -2 4 1 0.30 80.51 92.50 o 0 4 1 6291.55 6950.17 186.36 o 2 4 1 99353.43 120451.46 906.99 o 4 4 1 40010.96 33556.16 398.09 o 6 4 1 340.89 725.32 80.24 o 8 4 1 940.25 867.77 103.01 o 10 4 1 3137.78 2989.76 135.87 o 12 4 1 21829.54 22057.01 436.12 o 14 4 1 120.67 134.48 60.70 o 16 4 1 6390.50 5858.63 152.07 o 18 4 1 1354.87 1785.07 185.65 o 20 4 1 3979.39 3787.57 186.24 o 22 4 1 157.77 281.59 120.09 o 24 4 1 251.34 172.90 66.91 o 26 4 1 243.39 282.18 104.91 o 28 4 1 3.69 14.24 87.53 o 30 4 1 132.04 252.22 90.24 o 32 4 1 8.11 32.55 75.57 o 34 4 1 1529.59 1630.77 413.64 o -35 5 1 386.01 379.49 46.12 o -33 5 1 26.91 31.45 56.52 o -31 5 1 76.15 120.33 97.61 o -29 5 1 12.89 41.66 99.88 o -27 5 1 1.49 97.26 153.47 o -25 5 1 176.26 113.76 91.55 o -23 5 1 3608.17 4022.34 118.45 o -21 5 1 436.45 377.45 96.39 o -19 5 1 567.69 505.19 121.29 o -17 5 1 898.72 863.50 73.43 o -15 5 1 5782.56 6071.66 154.41 o -13 5 1 4282.70 3933.93 127.88 o -11 5 1 2893.65 3566.70 170.83 o -9 5 1 1123.73 1635.87 99.14 o -7 5 1 11210.65 12565.27 629.24 o -5 5 1 5451.47 4905.87 426.43 o -3 5 1 14674.94 16064.82 671.26 o -1 5 1 125.84 81.39 110.30 o 1 5 1 531.14 856.86 120.23 o 3 5 1 5353.60 4840.96 143.38 o 5 5 1 1811.30 1792.60 106.60 o 7 5 1 8770.76 9256.86 840.01 o 9 5 1 6924.81 7089.18 162.86 o 11 5 1 28806.34 29958.33 1101.63 o 13 5 1 4992.56 5193.33 145.28 o 15 5 1 3211.14 3176.79 128.29 o 17 5 1 4.73 73.66 66.98 o 19 5 1 814.91 827.67 133.79 o 21 5 1 1993.89 2509.16 168.52 o 23 5 1 244.57 308.41 103.16 o 25 5 1 218.64 180.52 100.36 o 27 5 1 14.85 14.03 88.49 o 29 5 1 387.11 411.13 102.86 o 31 5 1 22.75 39.14 55.95 o 33 5 1 57.93 36.89 57.68 o -34 6 1 0.23 8.26 36.70 o -32 6 1 1682.46 1678.58 81.66 o -30 6 1 84.11 151.52 64.84 o -28 6 1 125.83 153.08 74.18 o -26 6 1 848.01 1213.13 122.59 o -24 6 1 2445.79 2857.57 185.62 o -22 6 1 311.82 269.43 69.00 o -20 6 1 1616.45 1294.13 172.83 o -18 6 1 301.27 245.60 86.40 o -16 6 1 3667.05 3126.17 134.16 o -14 6 1 116.08 39.35 149.46 o -12 6 1 2863.81 3234.64 300.99 o -10 6 1 43.18 3.45 84.54 o -8 6 1 5957.19 6586.41 168.97 o -6 6 1 4261.41 4685.19 318.93 o -4 6 1 673.38 652.58 90.90 o -2 6 1 31.53 49.58 96.62 o 0 6 1 271.58 330.30 110.27 o 2 6 1 41251.38 41949.86 2749.80 o 4 6 1 4731.77 4512.98 502.57 o 6 6 1 2651.60 2938.04 132.82 o 8 6 1 23931.85 23829.48 599.00 o 10 6 1 1144.12 958.19 101.53 o 12 6 1 107.29 93.27 58.16 o 14 6 1 254.87 262.06 93.51 o 16 6 1 80.79 147.74 92.97 o 18 6 1 4178.72 3961.66 206.38 o 20 6 1 237.67 169.76 144.95 o 22 6 1 0.55 75.59 111.79 o 24 6 1 456.11 370.65 74.11 o 26 6 1 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