#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012969.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_2012969_Fobs loop_ _publ_author_name 'Vasuki, G.' 'Thamotharan, S.' 'Parthasarathi, V.' 'Ramamurthi, K.' 'Dubey, S.' 'Jindal, D. P.' _publ_section_title ; 3\b-(1-Allyl-1-pyrrolidinio)-16-(2-pyridylmethylene)androst-5-en-17\b-ol bromide hemihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o598 _journal_page_last o599 _journal_volume 58 _journal_year 2002 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.148 _cell_angle_gamma 90.000 _cell_length_a 21.0538 _cell_length_b 9.3083 _cell_length_c 15.5514 _exptl_crystal_F_000 1199.94 _reflns_d_resolution_high 0.8410 _cod_data_source_file de1189Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SHELXL file DPJ-1001\ SG is C2 \ C32 H45 N2 O Br. 1/2 H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 410.17 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 2 0 0 18400.93 17624.25 153.88 o 4 0 0 17962.79 17597.12 217.06 o 6 0 0 1.56 13.30 11.30 o 8 0 0 4387.03 4199.25 39.77 o 10 0 0 5102.62 5413.92 50.17 o 12 0 0 3349.92 3439.68 47.99 o 14 0 0 1252.50 1303.16 36.92 o 16 0 0 453.58 443.07 22.95 o 18 0 0 9.36 -29.20 33.52 o 20 0 0 614.92 589.89 30.65 o 22 0 0 8.92 -14.84 35.32 o 24 0 0 32.76 -47.41 51.65 o 1 1 0 13286.39 13102.95 148.27 o 3 1 0 28663.60 27429.12 259.71 o 5 1 0 4022.81 4043.89 30.36 o 7 1 0 3475.68 3176.98 32.65 o 9 1 0 5002.39 5183.17 46.63 o 11 1 0 1687.24 1495.61 35.59 o 13 1 0 224.05 208.41 17.23 o 15 1 0 1084.01 1035.49 31.81 o 17 1 0 474.31 463.41 24.95 o 19 1 0 716.91 684.48 30.33 o 21 1 0 186.40 128.08 52.46 o 23 1 0 179.13 216.86 62.25 o 0 2 0 168238.08 154089.48 655.66 o 2 2 0 2460.73 2483.72 23.79 o 4 2 0 11406.51 10784.73 49.56 o 6 2 0 573.18 596.54 18.33 o 8 2 0 8314.38 8436.52 56.36 o 10 2 0 1008.96 1024.57 27.28 o 12 2 0 3813.39 3855.35 52.93 o 14 2 0 463.27 493.21 21.21 o 16 2 0 1472.56 1512.78 45.09 o 18 2 0 69.61 66.93 41.83 o 20 2 0 216.40 232.69 30.15 o 22 2 0 45.04 43.52 48.11 o 1 3 0 14084.29 14565.89 61.70 o 3 3 0 10957.20 11669.48 58.91 o 5 3 0 1601.42 1596.10 29.95 o 7 3 0 6748.15 6779.88 56.12 o 9 3 0 978.52 948.54 27.31 o 11 3 0 2029.21 1915.74 44.77 o 13 3 0 820.42 931.84 27.05 o 15 3 0 1013.15 1056.44 32.13 o 17 3 0 60.23 68.91 40.47 o 19 3 0 817.17 775.64 32.27 o 21 3 0 22.80 99.76 52.78 o 23 3 0 76.07 150.19 61.82 o 0 4 0 7504.11 8330.40 56.01 o 2 4 0 4004.92 4560.11 43.75 o 4 4 0 19659.90 19733.90 90.98 o 6 4 0 825.04 822.84 26.41 o 8 4 0 4130.13 3842.69 50.72 o 10 4 0 68.94 32.01 27.19 o 12 4 0 1217.85 1238.75 38.40 o 14 4 0 431.31 407.25 23.39 o 16 4 0 1032.82 1016.93 30.44 o 18 4 0 38.74 87.88 46.65 o 20 4 0 100.42 127.30 54.61 o 22 4 0 17.82 12.08 37.21 o 1 5 0 86.68 118.61 13.74 o 3 5 0 578.10 611.62 16.85 o 5 5 0 1189.04 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795.91 722.45 35.73 o 14 8 0 62.49 -33.18 43.78 o 16 8 0 64.04 -51.77 51.77 o 1 9 0 465.95 428.84 29.66 o 3 9 0 402.92 331.35 29.17 o 5 9 0 464.55 461.93 30.76 o 7 9 0 345.43 335.09 31.81 o 9 9 0 48.23 -18.01 35.88 o 11 9 0 45.21 74.08 53.98 o 13 9 0 38.61 61.73 54.64 o 0 10 0 441.21 505.41 33.73 o 2 10 0 36.92 -48.80 48.80 o 4 10 0 222.33 261.07 33.06 o 6 10 0 32.03 80.06 54.29 o 8 10 0 121.62 184.99 60.74 o 10 10 0 10.74 112.74 59.73 o 1 11 0 7.46 -31.43 48.37 o -24 0 1 117.33 163.84 35.35 o -22 0 1 94.29 83.14 50.66 o -20 0 1 305.59 312.40 28.93 o -18 0 1 44.96 23.94 33.35 o -16 0 1 188.09 203.03 20.89 o -14 0 1 109.78 83.78 30.59 o -12 0 1 3586.60 3505.97 48.46 o -10 0 1 2878.00 3028.88 39.39 o -8 0 1 9222.76 8919.16 51.51 o -6 0 1 50.15 43.95 7.23 o -4 0 1 25572.63 26112.95 258.89 o -2 0 1 22.75 24.26 2.85 o 2 0 1 20136.48 19130.41 188.59 o 4 0 1 445.73 418.32 11.85 o 6 0 1 7175.60 7423.17 44.04 o 8 0 1 216.66 194.87 10.95 o 10 0 1 3809.61 3581.03 44.88 o 12 0 1 2715.26 2693.52 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9732.04 57.17 o 5 3 1 811.58 870.46 25.13 o 7 3 1 6298.54 5716.50 51.53 o 9 3 1 3838.01 3739.82 50.02 o 11 3 1 6494.78 6510.36 66.00 o 13 3 1 1810.90 1716.80 49.44 o 15 3 1 5073.16 5066.04 72.80 o 17 3 1 205.18 135.52 46.83 o 19 3 1 987.85 966.50 33.90 o 21 3 1 51.54 -21.03 39.71 o -22 4 1 40.35 102.84 57.37 o -20 4 1 41.54 93.72 51.16 o -18 4 1 17.54 -44.24 44.24 o -16 4 1 1205.69 1239.97 38.40 o -14 4 1 186.24 221.91 22.34 o -12 4 1 2022.12 1912.77 49.21 o -10 4 1 545.56 542.86 19.06 o -8 4 1 2607.47 2414.56 41.86 o -6 4 1 4206.70 4511.91 48.08 o -4 4 1 5088.28 5197.90 49.15 o -2 4 1 3601.74 3739.82 39.60 o 0 4 1 13770.95 15246.37 65.25 o 2 4 1 9957.63 10538.35 62.98 o 4 4 1 3334.30 3281.58 42.97 o 6 4 1 2593.84 2531.51 41.16 o 8 4 1 2473.12 2459.99 43.95 o 10 4 1 876.88 912.17 25.74 o 12 4 1 1880.55 1779.49 50.31 o 14 4 1 2226.28 2240.26 58.07 o 16 4 1 268.44 282.42 26.93 o 18 4 1 273.20 178.11 52.78 o 20 4 1 367.41 378.87 34.51 o -21 5 1 119.32 178.57 61.03 o -19 5 1 40.50 18.30 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19.73 o 1 1 2 19187.18 18647.86 223.45 o 3 1 2 36522.68 34356.26 353.83 o 5 1 2 4935.55 4838.17 37.94 o 7 1 2 8914.54 8967.50 58.10 o 9 1 2 3909.73 3750.25 45.93 o 11 1 2 2159.73 2193.72 43.11 o 13 1 2 47.77 46.71 29.60 o 15 1 2 2226.03 2346.38 54.50 o 17 1 2 448.35 458.27 26.99 o 19 1 2 579.92 635.44 30.94 o 21 1 2 50.29 35.79 45.90 o 23 1 2 146.19 215.84 64.61 o -24 2 2 6.49 -40.64 48.02 o -22 2 2 24.33 -47.61 47.61 o -20 2 2 464.21 497.02 30.39 o -18 2 2 849.07 821.86 28.35 o -16 2 2 1329.64 1299.47 38.08 o -14 2 2 1012.11 976.05 28.76 o -12 2 2 2664.79 2820.62 47.06 o -10 2 2 12819.87 13017.23 77.80 o -8 2 2 1273.90 1276.23 28.00 o -6 2 2 13387.77 13448.56 63.24 o -4 2 2 6010.30 6032.60 37.07 o -2 2 2 14034.29 14430.43 229.32 o 0 2 2 17757.83 18517.91 429.06 o 2 2 2 18595.49 18397.36 277.43 o 4 2 2 6057.88 5624.10 40.90 o 6 2 2 3250.58 3144.41 38.23 o 8 2 2 1550.00 1635.84 33.09 o 10 2 2 6790.15 6521.34 60.57 o 12 2 2 1014.52 1042.08 30.82 o 14 2 2 2710.13 2691.75 56.59 o 16 2 2 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