#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016344.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_2016344_Fobs loop_ _publ_author_name 'Bilewicz, El\.zbieta' 'Ma\/lecka, Magdalena' 'Grabowski, S\/lawomir J.' 'Mlosto\'n, Grzegorz' _publ_section_title ; 2'-(4-Chlorophenyl)-2,3,4,5,6,7-hexahydro-4',7'-methanospiro[9H-fluorene-9,3'-1H-indazole]-1'-carbonitrile and methyl 4'-chloro-2'-(4-chlorophenyl)-1'-cyanospiro[9H-fluorene-9,3'-pyrazolidine]-4'-carboxylate ; _journal_coeditor_code LN3061 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o739 _journal_page_last o742 _journal_volume 63 _journal_year 2007 _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 96.363 _cell_angle_gamma 90.000 _cell_length_a 11.1818 _cell_length_b 13.2534 _cell_length_c 28.1265 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ln3061Vsup3.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mg2-50 P2(1)/c Ma.' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.58 _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 1 0 0 111.36 190.17 153.37 o 2 0 0 19960.73 20885.81 195.69 o 3 0 0 21745.98 20634.23 159.60 o 4 0 0 2432.01 2234.77 103.94 o 5 0 0 21542.20 20752.20 302.38 o 6 0 0 163.26 155.59 81.60 o 7 0 0 1137.89 1211.19 81.04 o 8 0 0 275.75 337.15 70.12 o 9 0 0 1102.92 1105.35 96.68 o 10 0 0 1031.87 1042.73 86.30 o 11 0 0 1315.49 1403.45 89.57 o 12 0 0 20.19 0.00 96.86 o 13 0 0 97.13 59.21 80.40 o 1 1 0 537.49 624.35 92.14 o 2 1 0 4545.40 4902.82 97.04 o 3 1 0 4562.54 4466.70 78.77 o 4 1 0 1163.85 1448.60 64.62 o 5 1 0 1289.74 976.69 54.01 o 6 1 0 2919.54 3005.90 57.07 o 7 1 0 117.93 150.09 49.58 o 8 1 0 372.94 332.97 50.02 o 9 1 0 473.90 479.23 58.18 o 10 1 0 50.30 90.99 58.46 o 11 1 0 699.32 720.80 56.08 o 12 1 0 2436.20 2241.18 63.08 o 13 1 0 490.36 463.10 58.04 o 0 2 0 41354.59 42730.08 410.29 o 1 2 0 22060.90 22305.01 195.90 o 2 2 0 1341.84 1483.22 72.67 o 3 2 0 11263.45 11004.09 194.12 o 4 2 0 9673.92 9701.32 169.40 o 5 2 0 957.96 1051.79 52.60 o 6 2 0 18149.44 17257.39 286.68 o 7 2 0 56.95 55.79 45.56 o 8 2 0 181.58 203.13 50.56 o 9 2 0 495.28 414.20 52.03 o 10 2 0 3263.48 3108.91 54.45 o 11 2 0 13.39 34.52 56.10 o 12 2 0 81.06 127.98 65.72 o 13 2 0 96.99 84.35 62.54 o 1 3 0 5302.55 5300.03 85.35 o 2 3 0 41515.44 42926.65 473.62 o 3 3 0 242.98 244.10 58.93 o 4 3 0 227.66 181.70 49.03 o 5 3 0 4621.54 4565.64 64.88 o 6 3 0 1091.58 1136.62 51.62 o 7 3 0 2822.73 2705.97 61.45 o 8 3 0 1966.35 1908.09 49.29 o 9 3 0 167.95 175.66 51.04 o 10 3 0 177.43 261.59 54.33 o 11 3 0 1206.57 1331.12 64.82 o 12 3 0 472.27 488.84 69.88 o 0 4 0 31360.43 33447.20 278.74 o 1 4 0 1553.89 1783.11 82.15 o 2 4 0 2404.50 2335.60 65.52 o 3 4 0 42.99 162.26 61.86 o 4 4 0 38.29 76.19 58.71 o 5 4 0 330.37 467.42 50.33 o 6 4 0 1513.24 1459.76 51.77 o 7 4 0 652.40 679.77 56.11 o 8 4 0 251.07 262.64 50.43 o 9 4 0 198.13 233.78 51.75 o 10 4 0 17.95 49.55 54.09 o 11 4 0 1196.98 1176.19 46.94 o 12 4 0 52.70 53.02 55.23 o 1 5 0 3193.64 3561.36 74.65 o 2 5 0 1460.77 1345.59 58.07 o 3 5 0 281.05 240.34 58.87 o 4 5 0 36.60 116.81 49.10 o 5 5 0 3219.04 3057.42 55.39 o 6 5 0 1018.34 1096.57 55.94 o 7 5 0 185.78 271.20 49.44 o 8 5 0 4881.32 4861.91 101.75 o 9 5 0 500.17 496.96 59.96 o 10 5 0 63.32 70.34 61.45 o 11 5 0 280.14 289.91 56.41 o 12 5 0 396.58 320.10 56.01 o 0 6 0 23280.40 24885.87 217.56 o 1 6 0 592.72 628.42 70.29 o 2 6 0 116.02 169.51 67.78 o 3 6 0 3151.06 3658.00 59.08 o 4 6 0 953.31 812.68 49.20 o 5 6 0 705.81 640.86 56.18 o 6 6 0 34.87 40.57 54.46 o 7 6 0 286.90 283.35 49.85 o 8 6 0 957.87 887.38 59.33 o 9 6 0 653.50 646.30 54.44 o 10 6 0 49.48 71.91 49.96 o 11 6 0 261.88 158.34 54.40 o 12 6 0 349.60 330.45 68.67 o 1 7 0 1187.45 1215.28 82.45 o 2 7 0 660.53 685.32 64.07 o 3 7 0 193.53 258.62 62.89 o 4 7 0 551.61 598.27 50.32 o 5 7 0 3.32 10.42 48.75 o 6 7 0 3310.38 3394.16 60.82 o 7 7 0 1194.26 1022.63 57.70 o 8 7 0 266.96 276.44 58.30 o 9 7 0 592.61 642.42 61.34 o 10 7 0 170.80 192.26 55.77 o 11 7 0 450.82 456.44 67.65 o 0 8 0 9573.80 9539.53 142.97 o 1 8 0 479.05 460.37 61.44 o 2 8 0 251.55 212.50 62.27 o 3 8 0 360.43 450.08 55.68 o 4 8 0 1813.01 1759.87 52.09 o 5 8 0 5687.00 5493.93 84.12 o 6 8 0 508.19 487.91 51.19 o 7 8 0 836.40 789.05 59.20 o 8 8 0 177.90 188.78 59.40 o 9 8 0 10.08 6.69 53.77 o 10 8 0 353.19 441.59 53.55 o 11 8 0 16.23 32.27 69.49 o 1 9 0 1102.75 1152.05 57.88 o 2 9 0 47.88 78.25 76.00 o 3 9 0 35.77 72.42 54.89 o 4 9 0 217.18 231.78 64.13 o 5 9 0 495.67 485.24 58.11 o 6 9 0 0.19 88.14 50.95 o 7 9 0 65.66 99.64 59.53 o 8 9 0 12.19 8.90 53.85 o 9 9 0 220.57 279.02 59.12 o 10 9 0 83.35 130.64 60.35 o 0 10 0 12475.73 12245.16 406.39 o 1 10 0 2634.46 2626.12 103.56 o 2 10 0 2325.82 2546.34 62.13 o 3 10 0 3244.40 3261.18 83.85 o 4 10 0 289.10 348.39 57.14 o 5 10 0 0.99 40.04 66.55 o 6 10 0 850.22 784.45 47.09 o 7 10 0 34.27 101.54 61.61 o 8 10 0 171.14 191.82 62.96 o 9 10 0 5.72 44.74 50.40 o 10 10 0 1043.79 1080.80 64.50 o 1 11 0 521.94 544.76 57.42 o 2 11 0 2732.16 2721.07 71.28 o 3 11 0 169.43 193.29 67.79 o 4 11 0 10.72 71.59 68.43 o 5 11 0 1823.42 1681.35 72.87 o 6 11 0 215.97 211.91 70.98 o 7 11 0 27.98 51.89 57.61 o 8 11 0 665.12 696.95 60.49 o 9 11 0 70.22 119.66 52.55 o 0 12 0 1689.12 1819.61 86.09 o 1 12 0 47.74 75.12 66.87 o 2 12 0 3567.50 3428.88 94.77 o 3 12 0 104.57 121.44 69.08 o 4 12 0 2711.51 2617.37 142.47 o 5 12 0 854.02 823.73 74.25 o 6 12 0 147.39 214.86 74.36 o 7 12 0 31.90 73.20 66.28 o 8 12 0 140.81 131.92 69.48 o 1 13 0 180.78 234.89 69.48 o 2 13 0 183.99 213.48 71.19 o 3 13 0 950.34 832.08 73.50 o 4 13 0 130.44 163.10 91.22 o 5 13 0 492.56 498.92 95.63 o 6 13 0 406.27 424.31 79.25 o 7 13 0 80.29 139.09 68.94 o 0 14 0 651.20 742.69 91.35 o 1 14 0 230.46 306.42 58.06 o 2 14 0 211.48 207.97 75.50 o 3 14 0 171.97 217.45 76.80 o 4 14 0 74.73 104.94 60.07 o 5 14 0 79.11 57.54 100.12 o 6 14 0 269.84 307.89 102.58 o 1 15 0 98.73 159.07 68.54 o 2 15 0 258.34 255.99 80.33 o 3 15 0 161.47 206.16 71.25 o 4 15 0 723.85 737.00 84.95 o -13 1 1 302.22 245.98 70.32 o -12 1 1 369.76 336.09 58.14 o -11 1 1 1716.52 1626.48 54.10 o -10 1 1 678.42 604.44 53.79 o -9 1 1 434.09 461.08 57.20 o -8 1 1 101.89 104.89 49.91 o -7 1 1 2058.84 2259.33 53.98 o -6 1 1 1641.75 2127.66 50.69 o -5 1 1 3134.31 2880.19 58.05 o -4 1 1 1034.77 1036.78 57.99 o -3 1 1 6949.98 6795.94 84.91 o -2 1 1 7756.98 8071.61 92.17 o -1 1 1 3048.81 2951.28 103.47 o 0 1 1 760.12 965.02 161.07 o 1 1 1 14063.27 14565.21 145.33 o 2 1 1 4536.74 4593.33 83.50 o 3 1 1 19535.31 19763.70 172.63 o 4 1 1 297.48 307.97 49.63 o 5 1 1 5.65 39.89 50.66 o 6 1 1 384.02 473.08 46.60 o 7 1 1 202.44 214.01 45.41 o 8 1 1 86.86 176.69 46.02 o 9 1 1 70.51 128.10 57.26 o 10 1 1 1394.04 1428.73 62.26 o 11 1 1 41.47 61.20 47.07 o 12 1 1 243.39 222.21 58.79 o 13 1 1 20.91 72.22 67.87 o -13 2 1 72.62 78.85 52.82 o -12 2 1 77.30 79.41 45.69 o -11 2 1 28.53 65.87 54.09 o -10 2 1 2588.78 2644.67 57.03 o -9 2 1 541.69 569.99 47.62 o -8 2 1 2186.63 2125.99 49.32 o -7 2 1 394.26 336.90 50.37 o -6 2 1 3102.09 3251.90 57.11 o -5 2 1 6974.65 7183.96 142.47 o -4 2 1 11.14 48.97 54.32 o -3 2 1 781.26 993.21 68.96 o -2 2 1 2.37 67.65 77.32 o -1 2 1 1528.84 1416.02 82.89 o 0 2 1 3917.36 4352.27 225.00 o 2 2 1 57.01 137.02 73.45 o 3 2 1 753.64 789.10 60.49 o 4 2 1 657.81 620.92 62.02 o 5 2 1 3806.36 3900.58 63.67 o 6 2 1 6481.51 5867.90 66.41 o 7 2 1 373.31 427.04 55.89 o 8 2 1 1432.10 1401.65 58.59 o 9 2 1 122.29 168.61 50.53 o 10 2 1 191.02 252.92 54.57 o 11 2 1 294.33 375.55 51.46 o 12 2 1 805.79 773.90 54.30 o 13 2 1 130.30 123.65 62.63 o -13 3 1 475.23 529.27 69.71 o -12 3 1 44.05 85.78 65.73 o -11 3 1 108.20 51.81 57.10 o -10 3 1 1349.53 1318.36 57.39 o -9 3 1 1184.52 1157.33 53.00 o -8 3 1 1382.63 1373.27 51.73 o -7 3 1 1526.50 1406.32 53.58 o -6 3 1 1022.64 1081.66 51.58 o -5 3 1 965.85 995.77 52.16 o -4 3 1 88.87 131.08 47.72 o -3 3 1 1331.34 1220.52 67.31 o -2 3 1 2904.68 2708.33 70.53 o -1 3 1 59944.30 60545.43 626.21 o 0 3 1 13699.28 14020.38 246.35 o 1 3 1 3.53 44.68 73.47 o 2 3 1 229.37 189.04 67.24 o 3 3 1 13063.88 13329.03 188.34 o 4 3 1 62.07 169.55 60.02 o 5 3 1 3575.44 3808.10 54.45 o 6 3 1 2574.07 2429.78 56.27 o 7 3 1 1783.43 1802.35 58.22 o 8 3 1 1188.98 1209.49 52.54 o 9 3 1 2505.80 2330.49 54.79 o 10 3 1 2306.66 2186.95 53.16 o 11 3 1 0.07 23.06 48.18 o 12 3 1 1079.17 1099.19 67.05 o -12 4 1 13.05 13.11 83.94 o -11 4 1 1370.51 1276.74 64.08 o -10 4 1 4.50 0.00 53.84 o -9 4 1 1647.80 1751.15 54.57 o -8 4 1 4678.90 4611.78 68.11 o -7 4 1 365.96 352.81 41.22 o -6 4 1 636.60 494.41 49.81 o -5 4 1 12941.92 12236.65 136.52 o -4 4 1 31.06 103.21 51.28 o -3 4 1 740.50 803.37 56.55 o -2 4 1 2799.35 3560.97 68.44 o -1 4 1 41.79 89.81 75.45 o 0 4 1 559.10 608.32 95.69 o 1 4 1 4500.40 4809.05 91.70 o 2 4 1 8294.58 8743.97 80.46 o 3 4 1 9445.85 8632.03 86.05 o 4 4 1 2968.12 2762.13 63.60 o 5 4 1 4294.87 4326.60 63.07 o 6 4 1 1476.46 1450.94 49.24 o 7 4 1 5079.57 5214.59 63.00 o 8 4 1 473.08 477.46 40.70 o 9 4 1 1735.71 1709.28 55.13 o 10 4 1 597.00 548.57 54.92 o 11 4 1 463.43 441.49 64.86 o 12 4 1 2485.53 2602.82 66.33 o -12 5 1 222.33 287.55 60.67 o -11 5 1 42.52 46.94 56.54 o -10 5 1 146.90 164.43 50.03 o -9 5 1 473.42 401.80 52.77 o -8 5 1 24.45 5.75 56.86 o -7 5 1 1.19 0.00 48.74 o -6 5 1 981.08 972.71 56.05 o -5 5 1 2021.63 2075.24 84.59 o -4 5 1 2147.13 2198.44 59.38 o -3 5 1 5508.52 5372.05 82.38 o -2 5 1 0.33 50.42 54.21 o -1 5 1 60.74 12.45 61.51 o 0 5 1 607.40 848.52 90.15 o 1 5 1 146.50 260.35 71.91 o 2 5 1 3793.69 3684.94 69.16 o 3 5 1 9653.71 9299.75 152.03 o 4 5 1 537.75 551.70 58.28 o 5 5 1 692.42 548.69 57.10 o 6 5 1 788.83 655.37 51.06 o 7 5 1 279.54 272.87 46.07 o 8 5 1 1569.74 1479.76 45.17 o 9 5 1 961.22 990.17 53.44 o 10 5 1 1032.26 889.21 56.86 o 11 5 1 404.88 437.47 64.06 o 12 5 1 489.30 462.01 56.23 o -12 6 1 0.00 23.01 69.68 o -11 6 1 57.10 13.98 58.86 o -10 6 1 1112.91 1126.02 53.19 o -9 6 1 9.38 44.71 49.41 o -8 6 1 2.08 25.67 57.75 o -7 6 1 3.38 57.75 49.22 o -6 6 1 2439.31 2349.03 53.58 o -5 6 1 751.53 641.64 55.48 o -4 6 1 2453.71 2310.28 59.24 o -3 6 1 12384.49 11666.95 152.21 o -2 6 1 17183.96 17182.71 251.75 o -1 6 1 68.18 79.60 83.75 o 0 6 1 2131.42 1858.19 93.54 o 1 6 1 18040.36 17817.90 113.35 o 2 6 1 1790.02 1846.39 64.14 o 3 6 1 1504.22 1367.94 58.43 o 4 6 1 1003.21 1061.55 55.83 o 5 6 1 1526.27 1656.57 48.74 o 6 6 1 5067.39 4598.41 69.83 o 7 6 1 195.53 272.63 59.20 o 8 6 1 67.79 159.36 45.38 o 9 6 1 79.83 73.15 53.44 o 10 6 1 2050.87 2014.23 64.69 o 11 6 1 2440.13 2328.73 87.29 o 12 6 1 200.53 215.60 53.05 o -11 7 1 306.77 285.21 50.28 o -10 7 1 50.58 131.95 63.24 o -9 7 1 2041.88 2107.78 63.73 o -8 7 1 5176.31 4869.61 73.77 o -7 7 1 38.71 55.80 55.98 o -6 7 1 197.50 147.89 46.33 o -5 7 1 15.66 52.96 48.57 o -4 7 1 1553.42 1608.64 57.86 o -3 7 1 943.34 925.69 63.95 o -2 7 1 38.28 43.49 62.40 o -1 7 1 414.98 357.93 64.31 o 0 7 1 48.95 114.83 78.31 o 1 7 1 7871.67 8492.19 245.61 o 2 7 1 482.32 481.61 62.68 o 3 7 1 8910.18 8561.21 201.66 o 4 7 1 52.16 76.11 52.11 o 5 7 1 480.19 450.94 46.39 o 6 7 1 36.21 0.00 54.27 o 7 7 1 3982.62 3862.43 62.45 o 8 7 1 3.30 77.87 57.48 o 9 7 1 37.06 61.44 60.45 o 10 7 1 114.58 61.71 52.43 o 11 7 1 507.56 533.38 61.25 o -11 8 1 211.11 236.99 61.74 o -10 8 1 149.03 186.63 65.38 o -9 8 1 318.91 316.47 62.10 o -8 8 1 1441.84 1267.42 54.04 o -7 8 1 817.23 811.66 58.29 o -6 8 1 256.82 287.45 50.62 o -5 8 1 2539.77 2412.09 59.36 o -4 8 1 3.26 27.66 54.33 o -3 8 1 1078.80 1040.39 58.20 o -2 8 1 1125.11 970.39 78.57 o -1 8 1 1750.47 1840.68 64.97 o 0 8 1 307.13 446.38 64.79 o 1 8 1 33.67 100.73 61.35 o 2 8 1 639.29 685.11 63.70 o 3 8 1 4.80 20.58 54.26 o 4 8 1 3791.42 3661.74 56.57 o 5 8 1 802.63 846.55 56.93 o 6 8 1 13.42 39.35 49.15 o 7 8 1 3396.30 3273.48 57.96 o 8 8 1 155.21 151.87 53.80 o 9 8 1 21.19 68.41 56.61 o 10 8 1 454.36 443.33 58.72 o 11 8 1 241.40 345.77 68.71 o -10 9 1 267.51 327.83 60.93 o -9 9 1 31.05 60.29 62.82 o -8 9 1 1.09 74.25 60.80 o -7 9 1 737.13 726.58 49.79 o -6 9 1 888.59 875.75 47.55 o -5 9 1 2158.79 2214.62 74.98 o -4 9 1 1777.73 1881.58 67.83 o -3 9 1 8551.85 8160.58 168.35 o -2 9 1 1940.45 1969.61 68.80 o -1 9 1 2511.81 2580.13 69.50 o 0 9 1 541.64 586.29 76.79 o 1 9 1 8350.49 8332.19 96.76 o 2 9 1 4594.36 4492.86 178.40 o 3 9 1 308.17 314.07 66.19 o 4 9 1 545.14 517.15 64.80 o 5 9 1 153.27 188.89 50.45 o 6 9 1 3734.36 3450.65 62.05 o 7 9 1 374.03 405.27 59.50 o 8 9 1 411.66 425.67 55.72 o 9 9 1 605.48 670.16 65.63 o 10 9 1 141.80 105.46 67.73 o -10 10 1 0.23 56.84 69.23 o -9 10 1 34.86 19.14 59.89 o -8 10 1 115.04 134.60 64.45 o -7 10 1 41.06 30.19 49.76 o -6 10 1 249.82 267.23 59.62 o -5 10 1 96.67 103.37 51.51 o -4 10 1 52.50 38.62 66.18 o -3 10 1 385.97 375.22 78.17 o -2 10 1 139.53 140.34 64.45 o -1 10 1 47.37 107.95 63.91 o 0 10 1 70.86 128.82 64.61 o 1 10 1 659.48 651.23 65.70 o 2 10 1 219.50 293.87 79.37 o 3 10 1 119.24 140.71 65.46 o 4 10 1 681.53 718.61 67.18 o 5 10 1 2307.97 2343.00 71.39 o 6 10 1 37.15 61.14 60.14 o 7 10 1 636.53 589.55 51.37 o 8 10 1 150.39 186.41 57.00 o 9 10 1 14.57 15.83 49.96 o 10 10 1 27.06 65.93 69.57 o -9 11 1 2037.55 1999.18 60.31 o -8 11 1 315.97 275.18 59.39 o -7 11 1 240.40 347.87 57.31 o -6 11 1 307.34 278.47 61.57 o -5 11 1 256.68 288.80 60.61 o -4 11 1 1509.62 1658.25 79.26 o -3 11 1 367.56 451.30 83.10 o -2 11 1 210.76 250.41 66.32 o -1 11 1 641.52 619.12 58.63 o 0 11 1 1831.27 1728.24 58.97 o 1 11 1 1919.44 1951.12 69.02 o 2 11 1 805.92 784.62 69.36 o 3 11 1 7082.06 7187.94 102.51 o 4 11 1 384.10 354.05 59.83 o 5 11 1 360.20 305.65 60.13 o 6 11 1 30.09 108.03 62.55 o 7 11 1 12.17 41.66 64.13 o 8 11 1 24.17 30.91 66.23 o 9 11 1 7.27 37.36 62.62 o -8 12 1 352.03 406.74 81.28 o -7 12 1 10.74 0.00 76.60 o -6 12 1 4.54 68.82 66.00 o -5 12 1 0.42 12.96 71.98 o -4 12 1 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