#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203245.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_2203245_Fobs loop_ _publ_author_name 'Baumer, Vyacheslav N.' 'Silin, Olexiy V.' 'Savchenko, Timur I.' 'Nikitchenko, Viktor M.' 'Kovalenko, Sergiy M.' _publ_section_title ; 5-Benzyl-7,9-dimethoxy-3-phenyl-5H-pyrazolo[4,3-c]quinolin-1-ium chloride acetic acid solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o294 _journal_page_last o296 _journal_volume 60 _journal_year 2004 _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 109.421 _cell_angle_gamma 90.000 _cell_length_a 21.2243 _cell_length_b 15.8298 _cell_length_c 15.5502 _exptl_crystal_F_000 2064.00 _reflns_d_resolution_high 0.8258 _[local]_cod_data_source_file wn6211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 25 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.68 _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 1841.92 1790.06 51.75 o 6 0 0 8604.47 9119.96 202.39 o 8 0 0 77.72 177.04 47.93 o 10 0 0 1540.67 1564.33 83.40 o 12 0 0 6472.06 6210.28 82.53 o 14 0 0 137.00 173.80 81.47 o 16 0 0 530.25 604.57 38.37 o 18 0 0 4106.71 4064.40 80.68 o 20 0 0 390.11 334.82 55.93 o 22 0 0 106.04 205.57 133.54 o 24 0 0 2.33 3.19 26.82 o 3 1 0 9.55 23.96 11.29 o 5 1 0 1866.27 1829.53 31.69 o 7 1 0 35.50 13.53 18.32 o 9 1 0 4742.74 4719.46 62.97 o 11 1 0 7391.82 7550.91 91.93 o 13 1 0 804.91 947.87 35.36 o 15 1 0 98.90 19.05 47.29 o 17 1 0 5101.03 4544.35 199.73 o 19 1 0 387.98 347.90 65.52 o 21 1 0 912.75 989.59 230.28 o 23 1 0 17.28 89.94 140.55 o 0 2 0 7742.04 8394.36 866.36 o 2 2 0 2816.04 3229.27 204.36 o 6 2 0 2729.56 2956.72 46.46 o 8 2 0 889.57 860.27 26.90 o 10 2 0 100.93 36.15 34.81 o 12 2 0 3498.26 3397.32 59.19 o 14 2 0 396.77 491.91 39.96 o 16 2 0 1873.64 2085.77 55.21 o 18 2 0 283.01 189.62 105.19 o 20 2 0 138.61 265.24 111.28 o 22 2 0 59.11 0.00 146.94 o 24 2 0 73.99 76.67 24.85 o 1 3 0 6.76 9.58 13.55 o 3 3 0 11.26 41.74 20.76 o 5 3 0 2406.45 2245.87 39.89 o 7 3 0 3.36 18.81 19.95 o 9 3 0 9395.24 10381.64 208.18 o 11 3 0 4952.84 5017.95 70.85 o 13 3 0 896.57 903.58 105.61 o 15 3 0 68.73 0.00 89.60 o 17 3 0 332.00 294.13 55.75 o 19 3 0 152.98 34.62 111.67 o 21 3 0 215.26 221.67 58.18 o 23 3 0 125.06 41.12 121.25 o 0 4 0 13708.63 14218.91 191.73 o 2 4 0 7548.60 6989.22 81.61 o 4 4 0 36.67 44.17 25.32 o 6 4 0 1149.58 1186.11 46.50 o 8 4 0 17680.77 19630.75 308.73 o 10 4 0 7482.19 8806.70 624.61 o 12 4 0 74.92 9.58 83.22 o 14 4 0 3211.58 2946.26 69.09 o 16 4 0 0.11 55.82 113.39 o 18 4 0 1.13 182.99 140.54 o 20 4 0 78.14 129.20 134.17 o 22 4 0 96.99 92.20 154.94 o 1 5 0 6791.16 7182.61 84.79 o 3 5 0 16281.36 17015.38 171.53 o 5 5 0 17900.32 16931.87 181.89 o 7 5 0 5611.88 5322.48 120.12 o 9 5 0 986.79 854.04 81.66 o 11 5 0 373.20 347.46 29.96 o 13 5 0 1172.34 1109.90 41.47 o 15 5 0 43.75 0.00 98.23 o 17 5 0 396.67 429.69 113.47 o 19 5 0 181.86 340.21 138.98 o 21 5 0 145.22 168.33 158.14 o 23 5 0 59.14 37.01 59.10 o 0 6 0 15227.25 14351.64 201.99 o 2 6 0 19560.37 19517.68 193.93 o 4 6 0 60.66 0.00 58.22 o 6 6 0 7.73 0.00 26.82 o 8 6 0 506.55 574.73 29.14 o 10 6 0 2.78 36.73 40.52 o 12 6 0 58.26 17.76 107.02 o 14 6 0 6878.65 6603.29 252.20 o 16 6 0 1809.87 1847.73 56.50 o 18 6 0 157.64 207.88 55.92 o 20 6 0 116.85 180.50 124.59 o 22 6 0 53.99 108.61 133.70 o 1 7 0 7322.10 8513.51 617.30 o 3 7 0 6568.08 7953.71 647.92 o 5 7 0 2910.95 2886.50 51.18 o 7 7 0 5085.76 4607.91 103.49 o 9 7 0 2564.43 2445.47 51.07 o 11 7 0 509.65 494.67 34.55 o 13 7 0 185.38 175.95 71.89 o 15 7 0 5.83 0.00 105.01 o 17 7 0 1393.22 1407.74 75.22 o 19 7 0 61.52 105.32 55.92 o 21 7 0 163.67 70.10 134.19 o 0 8 0 9408.16 9650.44 157.24 o 4 8 0 15536.06 18348.88 1118.49 o 6 8 0 1667.85 1647.45 60.93 o 8 8 0 660.63 618.23 35.98 o 10 8 0 2601.58 2673.44 99.53 o 12 8 0 1532.92 1496.85 48.66 o 14 8 0 826.45 903.46 45.07 o 16 8 0 72.31 46.37 116.32 o 18 8 0 708.20 603.92 238.21 o 20 8 0 10.51 36.84 134.16 o 22 8 0 41.04 38.33 31.38 o 1 9 0 188.01 241.18 27.16 o 3 9 0 15.77 48.47 71.12 o 5 9 0 28.61 31.15 55.90 o 7 9 0 254.65 211.20 31.40 o 9 9 0 421.87 486.90 107.09 o 11 9 0 409.15 471.96 60.73 o 13 9 0 118.54 162.26 134.18 o 15 9 0 171.41 145.56 112.85 o 17 9 0 25.86 89.83 252.35 o 19 9 0 3.49 48.01 108.94 o 21 9 0 84.42 86.25 21.37 o 0 10 0 21.09 67.08 115.00 o 2 10 0 548.68 574.43 83.15 o 4 10 0 667.26 705.88 35.00 o 6 10 0 624.21 507.25 55.97 o 8 10 0 166.96 208.73 33.66 o 10 10 0 240.45 284.86 36.82 o 12 10 0 309.10 323.67 63.92 o 14 10 0 1.44 23.82 52.65 o 16 10 0 114.77 0.00 138.97 o 18 10 0 16.89 47.63 113.57 o 20 10 0 11.79 0.00 121.84 o 1 11 0 3.47 0.00 41.83 o 3 11 0 467.66 475.52 70.34 o 5 11 0 1448.64 1340.73 46.39 o 7 11 0 8366.88 8520.20 243.20 o 9 11 0 1153.70 995.08 139.22 o 11 11 0 4861.71 4972.10 87.62 o 13 11 0 243.37 219.86 146.99 o 15 11 0 3.09 0.00 116.41 o 17 11 0 0.20 11.37 158.11 o 19 11 0 2.84 6.08 231.58 o 0 12 0 1994.60 2061.53 70.53 o 2 12 0 1822.05 1908.03 52.12 o 4 12 0 9.37 149.14 98.08 o 6 12 0 108.68 110.57 51.07 o 8 12 0 187.35 167.81 38.21 o 10 12 0 1498.28 1369.51 192.11 o 12 12 0 142.15 226.31 54.84 o 14 12 0 3.23 0.00 161.31 o 16 12 0 133.29 0.00 249.19 o 18 12 0 96.39 83.88 128.92 o 1 13 0 2712.10 2750.43 63.54 o 3 13 0 3.64 0.00 103.82 o 5 13 0 565.18 577.67 40.51 o 7 13 0 283.01 268.05 150.20 o 9 13 0 2058.34 2098.14 60.01 o 11 13 0 15.48 29.95 119.65 o 13 13 0 0.93 0.00 114.13 o 15 13 0 140.81 229.48 119.67 o 17 13 0 274.93 415.45 130.52 o 0 14 0 1265.95 1273.91 70.42 o 2 14 0 1176.94 1164.90 48.61 o 4 14 0 994.20 866.04 129.57 o 6 14 0 341.85 300.94 84.69 o 8 14 0 54.81 17.32 132.57 o 10 14 0 63.43 96.89 172.50 o 12 14 0 96.84 100.86 118.19 o 14 14 0 596.85 582.10 68.80 o 16 14 0 15.79 15.97 18.07 o 1 15 0 2732.17 2527.59 68.04 o 3 15 0 187.82 263.50 107.81 o 5 15 0 427.33 390.06 57.71 o 7 15 0 11.21 0.00 106.84 o 9 15 0 1.05 0.00 146.93 o 11 15 0 98.20 104.68 252.38 o 13 15 0 8.81 0.00 121.97 o 15 15 0 22.27 22.36 26.82 o 0 16 0 85.59 0.00 143.76 o 2 16 0 145.60 158.15 126.51 o 4 16 0 13.15 40.03 118.56 o 6 16 0 14.29 132.46 117.79 o 8 16 0 109.06 121.95 130.98 o 10 16 0 36.97 0.00 124.13 o 12 16 0 54.71 0.00 139.99 o 1 17 0 0.00 37.87 118.18 o 3 17 0 277.81 177.35 128.79 o 5 17 0 2.11 2.56 129.37 o 7 17 0 67.78 261.86 183.68 o 9 17 0 124.64 173.98 134.13 o 11 17 0 38.97 38.33 26.82 o 0 18 0 15.63 0.00 146.94 o 2 18 0 99.25 109.24 116.19 o 4 18 0 40.85 0.00 118.94 o 6 18 0 10.94 88.32 199.64 o 8 18 0 84.58 86.25 24.85 o 1 19 0 0.44 0.00 21.37 o 3 19 0 192.51 198.09 28.17 o -23 1 1 35.83 35.14 188.47 o -21 1 1 8.99 0.00 175.68 o -19 1 1 50.01 226.81 172.50 o -17 1 1 227.31 242.85 35.15 o -15 1 1 68.54 3.19 54.31 o -13 1 1 1381.44 1412.95 64.08 o -11 1 1 4124.31 4251.71 87.16 o -9 1 1 901.79 861.69 41.64 o -7 1 1 15475.01 15507.58 233.83 o -5 1 1 6918.53 7003.31 119.37 o -3 1 1 22110.47 23503.56 240.87 o 1 1 1 3469.85 3399.01 53.16 o 3 1 1 18938.26 19850.59 240.85 o 7 1 1 8860.10 9491.55 144.96 o 9 1 1 2576.87 2638.64 64.36 o 11 1 1 56.13 19.17 92.64 o 13 1 1 583.75 633.22 47.97 o 15 1 1 184.69 0.00 131.01 o 17 1 1 7481.52 7646.46 808.29 o 19 1 1 715.81 754.64 57.56 o 21 1 1 401.59 651.98 147.01 o 23 1 1 4.68 159.71 169.29 o -24 2 1 92.91 35.14 191.67 o -22 2 1 690.92 764.13 73.54 o -20 2 1 977.34 828.49 73.57 o -18 2 1 2875.33 3128.84 102.69 o -16 2 1 57.76 105.42 57.50 o -14 2 1 114.45 172.53 54.31 o -12 2 1 6976.20 7472.83 129.85 o -10 2 1 32.96 0.00 35.14 o -8 2 1 5236.79 5175.67 84.53 o -6 2 1 1563.57 1492.31 51.46 o -4 2 1 15360.93 15707.17 236.51 o -2 2 1 2961.33 3005.01 540.12 o 0 2 1 0.89 15.97 15.97 o 2 2 1 24852.65 25532.59 272.26 o 8 2 1 2170.55 2302.42 57.88 o 10 2 1 426.20 415.70 35.17 o 12 2 1 2393.71 2395.38 67.43 o 14 2 1 986.50 1052.88 54.40 o 16 2 1 4850.06 4979.15 119.16 o 18 2 1 467.66 415.55 57.54 o 20 2 1 118.45 0.00 146.96 o 22 2 1 50.44 89.44 153.33 o -23 3 1 58.79 386.53 204.44 o -21 3 1 362.76 204.53 67.11 o -19 3 1 1755.88 1771.14 83.27 o -17 3 1 21.26 79.86 159.72 o -15 3 1 92.44 9.58 54.31 o -13 3 1 2408.15 2218.52 77.05 o -11 3 1 218.76 166.19 41.55 o -9 3 1 461.80 476.58 211.10 o -7 3 1 1846.98 1729.86 54.66 o -5 3 1 1906.40 1939.49 57.99 o -3 3 1 382.55 425.77 32.01 o -1 3 1 3882.67 3909.77 75.38 o 1 3 1 80.44 73.50 22.37 o 3 3 1 8151.38 7934.25 129.74 o 5 3 1 37.54 35.14 25.56 o 7 3 1 1280.69 1247.74 44.91 o 11 3 1 3954.71 3545.56 83.80 o 13 3 1 1422.67 1383.84 60.86 o 15 3 1 490.00 495.53 51.15 o 17 3 1 611.07 498.79 57.55 o 19 3 1 262.02 325.93 159.77 o 23 3 1 35.07 0.00 166.11 o -24 4 1 15.87 12.78 41.53 o -22 4 1 842.59 732.30 76.75 o -20 4 1 64.36 399.31 178.89 o -18 4 1 814.05 978.68 70.36 o -16 4 1 911.96 956.58 70.38 o -14 4 1 96.60 124.60 51.12 o -12 4 1 1106.98 999.03 57.64 o -10 4 1 10632.89 10040.36 160.72 o -8 4 1 5537.52 5331.93 97.42 o -6 4 1 1275.03 1264.32 336.94 o -4 4 1 347.93 265.52 35.19 o -2 4 1 6874.34 7171.29 776.26 o 6 4 1 1051.93 1105.86 41.67 o 8 4 1 21502.59 21488.98 321.19 o 10 4 1 2629.08 2818.89 70.71 o 12 4 1 512.01 604.35 47.96 o 14 4 1 0.65 28.75 121.38 o 16 4 1 305.19 329.17 51.13 o 18 4 1 3136.16 2987.92 99.49 o 20 4 1 375.03 658.35 175.77 o 22 4 1 130.96 83.06 159.74 o -23 5 1 16.38 0.00 185.27 o -21 5 1 415.56 364.35 70.31 o -17 5 1 6.61 6.39 57.50 o -15 5 1 973.14 975.93 291.18 o -13 5 1 382.16 281.30 54.34 o -11 5 1 1153.84 1172.13 60.85 o -9 5 1 8159.78 8965.38 140.24 o -7 5 1 211.86 194.97 38.35 o -5 5 1 208.27 214.17 35.16 o -3 5 1 42.01 73.48 31.95 o -1 5 1 170.47 185.40 31.97 o 1 5 1 3894.06 3687.00 74.65 o 3 5 1 4687.88 4299.97 81.25 o 5 5 1 95.15 70.29 28.76 o 7 5 1 6241.18 6444.56 737.73 o 9 5 1 2171.08 2202.80 459.19 o 11 5 1 2007.56 1834.92 64.16 o 13 5 1 844.80 828.63 54.39 o 15 5 1 378.98 450.67 51.14 o 17 5 1 997.36 863.77 60.78 o 19 5 1 271.85 488.90 153.38 o 21 5 1 214.46 223.66 169.34 o -22 6 1 228.27 488.86 198.10 o -20 6 1 292.00 425.00 185.34 o -18 6 1 122.34 0.00 159.74 o -16 6 1 785.08 706.84 63.97 o -14 6 1 49.61 124.59 57.50 o -12 6 1 1384.80 1287.68 67.27 o -10 6 1 1252.34 1306.96 57.66 o -8 6 1 1268.10 1278.66 326.88 o -6 6 1 4934.08 4966.90 686.88 o -4 6 1 105.36 175.74 31.95 o -2 6 1 4250.33 4522.08 87.52 o 0 6 1 6071.58 6108.23 104.41 o 2 6 1 291.69 290.96 31.97 o 4 6 1 345.86 345.35 31.98 o 6 6 1 386.99 444.47 38.37 o 8 6 1 821.53 793.75 41.61 o 10 6 1 45.30 0.00 111.81 o 12 6 1 7.67 44.72 118.19 o 14 6 1 1905.45 1817.13 73.71 o 16 6 1 115.28 265.17 143.77 o 18 6 1 0.98 0.00 140.54 o 20 6 1 44.79 95.83 159.72 o 22 6 1 19.49 0.00 146.94 o -21 7 1 33.19 51.11 188.47 o -19 7 1 44.26 153.33 178.89 o -17 7 1 27.19 0.00 169.30 o -15 7 1 46.89 0.00 57.50 o -13 7 1 3.68 12.78 54.30 o -11 7 1 100.49 118.21 51.12 o -9 7 1 958.68 957.14 300.91 o -7 7 1 46.28 22.36 38.33 o -5 7 1 11555.37 11630.98 191.10 o -3 7 1 850.40 771.75 41.63 o -1 7 1 2204.27 2350.82 57.89 o 1 7 1 12285.68 13016.43 208.66 o 3 7 1 990.14 980.22 310.72 o 5 7 1 2932.90 2945.39 70.82 o 7 7 1 5186.24 5093.14 103.48 o 9 7 1 75.85 0.00 99.04 o 11 7 1 109.37 102.24 38.34 o 13 7 1 3464.99 3342.25 96.41 o 15 7 1 20.78 0.00 150.13 o 17 7 1 32.87 0.00 140.55 o 19 7 1 1.88 258.73 153.32 o 21 7 1 10.96 233.18 162.91 o -22 8 1 124.18 108.62 188.49 o -20 8 1 231.08 233.25 67.10 o -18 8 1 128.38 242.80 198.08 o -16 8 1 1682.47 1681.35 80.06 o -14 8 1 130.53 188.50 57.51 o -12 8 1 2853.11 2941.26 89.91 o -10 8 1 398.65 380.42 54.35 o -8 8 1 4.85 63.88 44.72 o -6 8 1 3645.38 3663.55 93.44 o -4 8 1 6389.63 7236.38 253.22 o -2 8 1 3229.81 3547.33 83.77 o 0 8 1 185.27 169.38 35.15 o 2 8 1 2445.33 2520.46 64.30 o 4 8 1 703.44 646.37 41.60 o 6 8 1 3749.71 3531.18 83.77 o 8 8 1 1085.52 1072.52 54.43 o 10 8 1 152.97 236.44 44.73 o 12 8 1 280.19 393.08 51.13 o 14 8 1 749.67 882.67 60.76 o 16 8 1 2817.01 2630.32 93.02 o 18 8 1 0.59 223.59 146.93 o 20 8 1 117.34 70.28 159.73 o -21 9 1 71.54 0.00 210.84 o -19 9 1 0.17 0.00 178.88 o -15 9 1 18.89 245.96 169.30 o -13 9 1 13.97 0.00 150.13 o -11 9 1 4220.23 3907.57 106.22 o -9 9 1 76.66 70.28 31.95 o -7 9 1 1075.45 925.24 57.63 o -5 9 1 4196.74 4169.35 96.74 o -3 9 1 4767.74 4887.45 100.14 o -1 9 1 10527.39 10552.46 176.86 o 1 9 1 17.04 25.55 35.14 o 3 9 1 1723.90 1712.57 381.64 o 5 9 1 4.64 9.58 105.41 o 7 9 1 3.80 44.72 41.52 o 9 9 1 2866.02 2803.76 83.50 o 11 9 1 2561.32 2752.97 86.63 o 13 9 1 1189.73 1360.17 67.21 o 15 9 1 94.54 0.00 146.95 o 17 9 1 1197.96 1110.26 67.19 o 19 9 1 290.20 172.55 166.16 o -20 10 1 332.59 476.14 207.71 o -18 10 1 302.77 313.16 191.73 o -16 10 1 362.02 210.93 63.92 o -14 10 1 215.89 166.15 60.71 o -12 10 1 400.66 361.19 63.93 o -10 10 1 360.34 415.51 60.73 o -8 10 1 5211.89 5539.00 125.81 o -6 10 1 400.07 367.63 51.15 o -4 10 1 199.79 194.93 28.76 o -2 10 1 12.87 9.58 28.75 o 0 10 1 1532.24 1679.41 64.10 o 2 10 1 330.08 322.85 44.75 o 4 10 1 4460.13 4294.19 103.16 o 6 10 1 3350.20 3302.17 86.81 o 8 10 1 208.62 210.90 47.93 o 10 10 1 2265.05 2305.65 83.38 o 12 10 1 1146.83 1094.44 64.00 o 14 10 1 1074.75 1014.21 63.99 o 18 10 1 5.96 105.41 169.29 o 20 10 1 129.80 130.98 28.75 o -19 11 1 5.93 258.73 185.26 o -17 11 1 302.84 361.09 67.11 o -15 11 1 232.37 325.92 175.74 o -13 11 1 1403.10 1309.26 76.83 o -11 11 1 765.96 825.14 70.36 o -9 11 1 77.35 41.53 159.73 o -7 11 1 789.19 716.54 63.98 o -5 11 1 3615.84 3583.07 102.92 o -3 11 1 561.88 505.25 51.16 o -1 11 1 496.71 473.22 51.16 o 1 11 1 48.97 44.72 41.53 o 3 11 1 19.19 44.72 44.72 o 5 11 1 199.29 19.17 127.82 o 7 11 1 232.60 297.18 51.13 o 9 11 1 793.80 815.62 60.77 o 11 11 1 141.68 230.03 134.19 o 13 11 1 973.21 825.31 63.98 o 15 11 1 74.35 73.47 162.92 o 17 11 1 2.79 0.00 169.29 o 19 11 1 37.13 41.53 31.94 o -18 12 1 3.41 9.58 188.46 o -16 12 1 86.34 265.15 198.06 o -14 12 1 12.13 169.30 178.88 o -12 12 1 3.86 191.65 178.88 o -10 12 1 1040.68 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