#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233202.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_2233202_Fobs loop_ _publ_author_name 'Cui, Ai-Jun' 'An, Jie' 'Sun, Fu-An' 'Hu, Meng' 'Qin, Jing' _publ_section_title ; {2-[(3,5-Dimethyl-2H-pyrrol-2-ylidene-\kN)(4-nitrophenyl)methyl]-3,5-dimethyl-1H-pyrrol-1-ido-\kN}difluoridoboron ; _journal_coeditor_code IM2338 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o63 _journal_volume 68 _journal_year 2012 _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 96.732 _cell_angle_gamma 90.000 _cell_length_a 30.5729 _cell_length_b 11.8625 _cell_length_c 19.8975 _exptl_crystal_F_000 3072.00 _reflns_d_resolution_high 0.8395 _[local]_cod_data_source_file im2338Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dd in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 738.69 _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 2 0 0 212.43 4.95 49.51 o 4 0 0 45022.11 42298.89 1059.58 o 6 0 0 2020.80 1827.03 49.51 o 8 0 0 11522.48 11541.46 297.08 o 10 0 0 960.72 1019.97 34.66 o 12 0 0 22406.47 21914.42 559.50 o 14 0 0 138.50 69.32 9.90 o 16 0 0 48.00 108.93 9.90 o 18 0 0 620.96 460.47 19.81 o 20 0 0 18694.73 21008.33 539.69 o 22 0 0 70.31 84.17 14.85 o 24 0 0 11413.68 12477.26 331.74 o 26 0 0 304.07 336.69 24.76 o 28 0 0 6852.13 6887.25 193.10 o 30 0 0 874.36 1089.28 49.51 o 32 0 0 519.09 767.45 39.61 o 34 0 0 98.08 282.22 29.71 o 36 0 0 36.18 247.56 34.66 o 1 1 0 17483.20 13279.30 520.48 o 3 1 0 70944.58 66862.38 1183.31 o 5 1 0 9788.33 9616.95 173.28 o 7 1 0 11819.68 11546.18 208.29 o 9 1 0 162.24 127.47 12.38 o 11 1 0 102.53 148.54 7.00 o 13 1 0 1793.82 1806.87 61.89 o 15 1 0 1.65 26.80 22.28 o 17 1 0 11643.80 13090.08 336.69 o 19 1 0 1230.40 1228.24 31.51 o 21 1 0 3263.35 3633.09 138.64 o 23 1 0 2490.69 2569.96 56.02 o 25 1 0 2.93 9.90 10.50 o 27 1 0 596.86 589.37 21.01 o 29 1 0 814.53 813.95 103.98 o 31 1 0 420.18 365.74 123.78 o 33 1 0 3.41 265.99 133.68 o 35 1 0 79.97 380.75 183.20 o 0 2 0 36.89 57.43 19.81 o 2 2 0 18686.09 18927.46 238.25 o 4 2 0 312.50 350.21 19.81 o 6 2 0 24030.27 22859.78 407.87 o 8 2 0 5262.56 4904.62 91.03 o 10 2 0 6767.02 6883.49 127.75 o 12 2 0 20.42 36.78 19.81 o 14 2 0 1513.61 1396.28 31.51 o 16 2 0 370.20 489.00 44.56 o 18 2 0 111.84 74.27 8.24 o 20 2 0 3.09 41.26 27.23 o 22 2 0 3425.28 3424.34 73.52 o 24 2 0 143.15 205.20 69.32 o 26 2 0 284.86 304.10 74.27 o 28 2 0 278.70 348.39 106.45 o 30 2 0 2591.80 2617.13 198.05 o 32 2 0 569.08 650.79 34.66 o 34 2 0 1003.62 1321.99 59.42 o 1 3 0 5766.66 5388.99 144.36 o 3 3 0 508.27 614.46 9.90 o 5 3 0 26298.60 24634.38 439.29 o 7 3 0 1036.02 1068.50 103.98 o 9 3 0 16382.96 16682.08 316.88 o 11 3 0 610.90 749.19 29.71 o 13 3 0 6748.99 7325.39 210.43 o 15 3 0 1610.85 1525.46 33.12 o 17 3 0 967.84 877.16 22.56 o 19 3 0 1991.64 1669.78 44.56 o 21 3 0 839.98 880.74 49.51 o 23 3 0 30.10 14.85 14.85 o 25 3 0 2936.48 2899.60 64.70 o 27 3 0 1.26 -10.50 10.50 o 29 3 0 2538.34 2432.55 168.34 o 31 3 0 590.33 519.89 34.66 o 33 3 0 213.04 311.93 29.71 o 35 3 0 59.20 173.30 29.71 o 0 4 0 32208.81 30808.26 665.95 o 2 4 0 951.80 1040.70 17.87 o 4 4 0 18922.54 19597.99 248.14 o 6 4 0 78.97 44.08 14.85 o 8 4 0 120.14 65.01 22.28 o 10 4 0 393.28 543.73 69.32 o 12 4 0 1630.16 1946.77 40.15 o 14 4 0 460.43 294.27 27.23 o 16 4 0 111.15 111.40 44.56 o 18 4 0 246.19 226.47 11.88 o 20 4 0 1235.82 1149.12 37.13 o 22 4 0 2222.32 1942.76 91.60 o 24 4 0 185.26 128.94 34.66 o 26 4 0 1226.55 1069.48 44.56 o 28 4 0 370.92 391.15 29.71 o 30 4 0 462.23 490.18 34.66 o 32 4 0 126.02 138.64 29.71 o 34 4 0 142.77 252.52 34.66 o 1 5 0 179.43 125.27 7.15 o 3 5 0 22426.98 22633.98 287.79 o 5 5 0 6651.12 7379.12 97.10 o 7 5 0 10632.53 10759.24 159.11 o 9 5 0 4037.20 4174.79 138.64 o 11 5 0 2858.78 2519.54 52.17 o 13 5 0 48.26 12.77 17.33 o 15 5 0 4790.16 5154.67 97.84 o 17 5 0 505.00 470.16 34.66 o 19 5 0 150.71 143.59 14.85 o 21 5 0 37.41 74.27 19.81 o 23 5 0 995.25 950.65 44.56 o 25 5 0 1106.97 990.26 44.56 o 27 5 0 165.13 74.27 19.81 o 29 5 0 73.47 24.76 19.81 o 31 5 0 123.19 178.25 24.76 o 33 5 0 47.60 99.03 29.71 o 0 6 0 2231.72 2773.40 54.18 o 2 6 0 14664.63 16756.56 214.11 o 4 6 0 3.29 124.97 43.94 o 6 6 0 5380.11 6240.71 110.38 o 8 6 0 827.56 786.13 27.11 o 10 6 0 2254.72 2016.09 34.92 o 12 6 0 1315.60 1331.90 49.51 o 14 6 0 1523.37 1470.53 49.51 o 16 6 0 14.80 74.27 14.85 o 18 6 0 486.35 415.91 24.76 o 20 6 0 0.07 74.27 19.81 o 22 6 0 3955.68 3762.98 118.83 o 24 6 0 42.57 -14.85 14.85 o 26 6 0 1609.50 1668.59 64.37 o 28 6 0 27.12 -14.85 14.85 o 30 6 0 521.05 386.20 34.66 o 32 6 0 71.52 74.27 24.76 o 1 7 0 3811.64 3971.33 54.81 o 3 7 0 1451.84 1546.31 25.11 o 5 7 0 2187.09 2242.76 39.97 o 7 7 0 218.25 293.44 42.09 o 9 7 0 115.36 93.42 34.66 o 11 7 0 3776.52 3710.00 77.02 o 13 7 0 278.02 297.41 14.00 o 15 7 0 242.54 133.68 14.85 o 17 7 0 177.34 103.98 14.85 o 19 7 0 187.43 188.15 19.81 o 21 7 0 524.47 549.59 34.66 o 23 7 0 205.64 128.73 24.76 o 25 7 0 1388.37 1510.14 59.42 o 27 7 0 1.60 -19.81 19.81 o 29 7 0 190.00 29.71 24.76 o 31 7 0 61.05 49.51 24.76 o 0 8 0 1596.41 1548.59 34.66 o 2 8 0 1359.59 1434.35 57.99 o 4 8 0 13.00 19.81 11.67 o 6 8 0 311.70 280.75 26.02 o 8 8 0 257.67 189.65 11.88 o 10 8 0 213.81 250.23 51.99 o 12 8 0 6136.75 6775.29 151.01 o 14 8 0 50.54 55.01 49.51 o 16 8 0 99.34 262.34 143.59 o 18 8 0 149.45 183.20 19.81 o 20 8 0 327.75 203.00 24.76 o 22 8 0 23.27 -19.81 19.81 o 24 8 0 21.32 4.95 19.81 o 26 8 0 5.27 -19.81 19.81 o 28 8 0 582.14 470.37 34.66 o 1 9 0 25.13 99.03 10.50 o 3 9 0 718.89 570.09 21.01 o 5 9 0 117.53 76.64 29.78 o 7 9 0 580.37 755.83 54.46 o 9 9 0 817.61 819.48 76.75 o 11 9 0 53.23 32.18 24.76 o 13 9 0 1.47 45.76 39.61 o 15 9 0 1243.61 1248.43 35.01 o 17 9 0 0.37 -3.54 42.09 o 19 9 0 23.53 86.72 136.16 o 21 9 0 1.05 45.18 71.79 o 23 9 0 389.39 326.79 29.71 o 25 9 0 1.04 -19.81 19.81 o 27 9 0 0.21 -19.81 19.81 o 0 10 0 573.02 594.16 34.66 o 2 10 0 1800.49 1611.83 42.01 o 4 10 0 288.22 178.80 14.00 o 6 10 0 743.41 526.00 24.76 o 8 10 0 405.22 495.13 34.66 o 10 10 0 1552.17 1550.74 40.15 o 12 10 0 25.80 87.28 14.00 o 14 10 0 490.37 456.01 49.51 o 16 10 0 3.81 82.29 94.07 o 18 10 0 647.99 492.08 136.16 o 20 10 0 60.28 4.95 54.46 o 22 10 0 83.48 24.76 29.71 o 24 10 0 36.27 -73.72 84.17 o 1 11 0 260.90 325.81 19.02 o 3 11 0 2890.84 3130.16 73.52 o 5 11 0 273.58 291.27 173.30 o 7 11 0 207.39 257.47 24.76 o 9 11 0 25.67 29.71 19.81 o 11 11 0 4.67 -19.81 19.81 o 13 11 0 6.55 64.37 19.81 o 15 11 0 120.24 194.24 17.51 o 17 11 0 170.52 195.75 61.89 o 19 11 0 24.45 7.43 17.51 o 21 11 0 0.51 -89.12 89.12 o 0 12 0 892.76 841.72 39.61 o 2 12 0 393.87 395.51 27.23 o 4 12 0 47.70 189.23 128.73 o 6 12 0 364.76 450.57 29.71 o 8 12 0 382.93 351.54 29.71 o 10 12 0 41.58 -4.95 19.81 o 12 12 0 5.90 -19.81 19.81 o 14 12 0 0.27 -14.85 14.85 o 16 12 0 203.14 316.88 29.71 o 18 12 0 0.18 207.95 24.76 o 1 13 0 39.40 4.95 17.51 o 3 13 0 75.53 76.07 64.37 o 5 13 0 92.15 336.69 34.66 o 7 13 0 10.57 123.78 29.71 o 9 13 0 69.92 14.85 29.71 o 11 13 0 516.59 321.83 29.71 o 13 13 0 3.45 -19.81 19.81 o 0 14 0 404.49 282.22 34.66 o 2 14 0 36.64 40.06 22.28 o 4 14 0 128.39 262.42 34.66 o -35 1 1 6.88 153.25 190.62 o -33 1 1 45.41 159.73 106.45 o -31 1 1 173.31 317.87 81.70 o -29 1 1 1703.40 1727.75 61.89 o -27 1 1 1.47 34.66 96.55 o -25 1 1 18.46 99.03 10.50 o -23 1 1 236.69 203.49 14.00 o -21 1 1 13788.82 15931.66 363.92 o -19 1 1 909.40 602.40 32.18 o -17 1 1 996.39 1216.29 76.75 o -15 1 1 2134.24 2306.72 71.79 o -13 1 1 233.50 129.50 9.90 o -11 1 1 17.02 33.01 9.90 o -9 1 1 11639.32 11306.46 242.61 o -7 1 1 609.26 674.53 19.81 o -5 1 1 1951.10 2170.44 49.51 o -3 1 1 14176.30 13609.74 272.32 o -1 1 1 1084.58 1175.13 24.76 o 1 1 1 80060.81 70939.85 1101.14 o 3 1 1 49178.74 46301.71 820.87 o 5 1 1 7954.16 7971.82 178.25 o 7 1 1 3533.57 3545.19 66.52 o 9 1 1 6983.18 6918.67 155.97 o 11 1 1 122.30 132.38 12.38 o 13 1 1 8147.68 8197.01 289.65 o 15 1 1 3181.38 3235.72 66.52 o 17 1 1 12796.89 12496.45 648.62 o 19 1 1 378.76 276.47 39.61 o 21 1 1 0.24 17.82 9.90 o 23 1 1 771.26 892.23 54.46 o 25 1 1 16.26 -7.92 27.23 o 27 1 1 2480.32 2468.44 69.32 o 29 1 1 409.62 511.20 108.93 o 31 1 1 155.24 196.25 94.07 o 33 1 1 507.70 667.94 54.46 o 35 1 1 281.17 603.42 123.78 o -34 2 1 775.00 884.36 306.98 o -32 2 1 144.29 137.40 113.88 o -30 2 1 113.78 90.55 15.47 o -28 2 1 105.30 161.44 15.47 o -26 2 1 1601.07 1764.98 89.12 o -24 2 1 20.62 48.16 19.81 o -22 2 1 1.68 39.61 10.50 o -20 2 1 486.58 567.10 19.02 o -18 2 1 1177.99 1225.91 29.61 o -16 2 1 321.80 379.57 17.33 o -14 2 1 7569.65 7504.37 139.91 o -12 2 1 373.47 277.27 10.50 o -10 2 1 70.19 68.39 4.43 o -8 2 1 4010.27 3604.29 68.20 o -6 2 1 47101.89 44639.36 792.95 o -4 2 1 272.68 287.52 9.90 o -2 2 1 14571.19 14453.77 272.86 o 0 2 1 11.78 217.56 142.13 o 2 2 1 21221.72 19351.60 281.98 o 4 2 1 730.54 740.45 29.71 o 6 2 1 6686.58 6980.46 127.75 o 8 2 1 106.67 94.60 14.85 o 10 2 1 7157.77 7792.60 143.54 o 12 2 1 122.68 126.31 7.00 o 14 2 1 1136.18 1174.81 34.66 o 16 2 1 131.61 129.50 9.90 o 18 2 1 8219.88 7582.27 151.01 o 20 2 1 108.39 139.34 10.50 o 22 2 1 1617.88 1771.50 43.66 o 24 2 1 5.55 9.90 10.50 o 26 2 1 900.74 860.90 26.08 o 28 2 1 99.44 128.16 123.78 o 30 2 1 1782.24 1779.60 126.26 o 32 2 1 238.94 251.48 76.75 o 34 2 1 1618.47 1995.37 74.27 o -35 3 1 1.54 306.98 39.61 o -33 3 1 1.67 84.17 24.76 o -31 3 1 367.52 391.15 29.71 o -29 3 1 3426.42 3386.50 153.49 o -27 3 1 369.81 329.45 49.51 o -25 3 1 2039.17 1811.79 43.66 o -23 3 1 774.01 595.42 47.04 o -21 3 1 285.11 262.51 14.00 o -19 3 1 727.43 811.58 24.76 o -17 3 1 4553.74 4397.40 85.72 o -15 3 1 78.71 177.58 9.90 o -13 3 1 886.71 879.24 22.56 o -11 3 1 1963.56 2051.28 54.46 o -9 3 1 3506.11 3519.27 68.20 o -7 3 1 27.10 17.33 9.90 o -5 3 1 23.27 24.76 39.61 o -3 3 1 995.69 770.65 12.86 o -1 3 1 655.86 639.35 9.90 o 1 3 1 7295.99 6730.90 86.59 o 3 3 1 7377.06 6927.57 122.37 o 5 3 1 30675.09 28787.44 510.84 o 7 3 1 2050.49 2110.34 86.65 o 9 3 1 754.81 638.72 15.47 o 11 3 1 1125.55 1107.31 26.08 o 13 3 1 1369.68 1549.29 33.12 o 15 3 1 3283.68 3469.90 141.11 o 17 3 1 1493.62 1742.51 47.04 o 19 3 1 1189.36 1161.37 29.61 o 21 3 1 176.31 287.54 64.37 o 23 3 1 10.47 68.61 39.61 o 25 3 1 4411.57 4435.68 92.33 o 27 3 1 1418.18 1365.21 113.88 o 29 3 1 263.91 113.88 19.81 o 31 3 1 453.03 302.03 29.71 o 33 3 1 234.90 183.20 29.71 o 35 3 1 7.36 39.61 24.76 o -34 4 1 217.92 262.42 34.66 o -32 4 1 735.96 742.69 39.61 o -30 4 1 35.36 49.51 19.81 o -28 4 1 143.98 69.32 19.81 o -26 4 1 0.61 -14.85 14.85 o -24 4 1 11681.76 12448.39 234.49 o -22 4 1 33.69 127.55 49.51 o -20 4 1 3162.27 3065.63 64.70 o -18 4 1 76.93 112.86 39.61 o -16 4 1 378.01 298.59 27.23 o -14 4 1 48.20 96.06 47.04 o -12 4 1 7197.92 7908.28 257.47 o -10 4 1 196.85 172.59 19.81 o -8 4 1 4.35 71.40 44.56 o -6 4 1 459.85 324.58 29.71 o -4 4 1 40892.94 41839.58 526.55 o -2 4 1 85.72 53.47 8.58 o 0 4 1 2076.09 1983.81 32.87 o 2 4 1 167.93 163.34 28.57 o 4 4 1 16924.67 17606.70 224.04 o 6 4 1 5450.05 5272.27 94.33 o 8 4 1 19743.24 21673.61 854.10 o 10 4 1 183.14 199.06 8.86 o 12 4 1 182.11 326.23 12.38 o 14 4 1 839.78 856.57 22.56 o 16 4 1 2317.63 2479.32 52.17 o 18 4 1 2.97 -17.33 17.33 o 20 4 1 2436.55 2496.88 69.32 o 22 4 1 597.59 526.06 29.71 o 24 4 1 2825.32 2218.18 79.22 o 26 4 1 290.34 272.32 24.76 o 28 4 1 22.29 14.85 19.81 o 30 4 1 20.78 -19.81 19.81 o 32 4 1 17.40 -14.85 14.85 o 34 4 1 14.15 -14.85 14.85 o -33 5 1 38.56 69.32 24.76 o -31 5 1 40.29 -19.81 19.81 o -29 5 1 67.24 49.51 19.81 o -27 5 1 388.61 302.03 29.71 o -25 5 1 629.53 500.08 29.71 o -23 5 1 1022.02 1074.43 44.56 o -21 5 1 1875.53 2158.76 74.27 o -19 5 1 2072.75 2096.96 128.73 o -17 5 1 431.70 407.95 15.47 o -15 5 1 11241.21 12213.39 225.80 o -13 5 1 2946.59 2775.33 55.69 o -11 5 1 840.64 1034.58 23.77 o -9 5 1 14363.32 16088.32 290.53 o -7 5 1 5259.22 5916.84 423.34 o -5 5 1 110.20 77.83 31.18 o -3 5 1 2196.62 2401.77 33.99 o -1 5 1 0.06 -4.95 5.72 o 1 5 1 8963.53 8977.65 116.92 o 3 5 1 129.38 124.46 34.50 o 5 5 1 32232.96 34177.46 431.55 o 7 5 1 33915.34 38738.93 693.22 o 9 5 1 1900.08 2147.64 41.58 o 11 5 1 5188.82 5821.36 222.81 o 13 5 1 6111.37 6534.14 122.39 o 15 5 1 1477.96 1494.87 76.75 o 17 5 1 96.52 103.46 32.18 o 19 5 1 2731.15 2747.97 89.12 o 21 5 1 18.99 0.00 14.85 o 23 5 1 1493.28 1594.32 59.42 o 25 5 1 1910.12 1990.42 74.27 o 27 5 1 1006.72 1069.48 49.51 o 29 5 1 1126.15 1044.72 49.51 o 31 5 1 141.08 -4.95 19.81 o 33 5 1 23.91 84.17 24.76 o -32 6 1 20.53 34.66 29.71 o -30 6 1 285.74 193.10 29.71 o -28 6 1 64.35 143.59 24.76 o -26 6 1 3670.48 3416.39 108.93 o -24 6 1 78.52 64.37 19.81 o -22 6 1 5025.55 4961.19 148.54 o -20 6 1 1175.43 1029.87 44.56 o -18 6 1 6893.39 6248.53 178.25 o -16 6 1 35.06 123.78 19.81 o -14 6 1 8389.84 8471.66 227.76 o -12 6 1 1045.10 954.16 32.18 o -10 6 1 4771.43 5039.17 96.55 o -8 6 1 819.98 830.52 16.67 o -6 6 1 19053.59 19740.56 291.55 o -4 6 1 1266.55 1522.29 30.02 o -2 6 1 14217.10 15726.69 202.65 o 0 6 1 894.52 687.31 12.45 o 2 6 1 1654.52 1442.27 22.61 o 4 6 1 4487.93 4510.25 61.09 o 6 6 1 12222.02 13459.39 202.00 o 8 6 1 29.78 24.76 7.00 o 10 6 1 3967.50 3637.48 75.21 o 12 6 1 853.43 851.62 34.66 o 14 6 1 1642.71 1797.32 59.42 o 16 6 1 0.02 -4.95 9.90 o 18 6 1 3581.57 3337.17 103.98 o 20 6 1 747.47 693.18 34.66 o 22 6 1 9720.80 9907.54 272.32 o 24 6 1 771.83 965.50 44.56 o 26 6 1 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