#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/25/2012525.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_2012525_Fobs loop_ _publ_author_name 'Linden, Anthony' 'Awad, Enas M.' 'Elwan, Nehal M.' 'Hassaneen, Hamdi M.' 'Heimgartner, Heinz' _publ_section_title ; 2-(4-Chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino-9,10-dimethoxybenzo[a]quinolizine--water (2/5) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o122 _journal_page_last o124 _journal_volume 58 _journal_year 2002 _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 94.566 _cell_angle_gamma 90.000 _cell_length_a 17.4665 _cell_length_b 17.0031 _cell_length_c 7.3470 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file sk1527IVasup2.hkl _[local]_cod_data_source_block IVa #BEGIN Tags that were not found in dictionaries: _shelx_title 'C.A2[4-Cl] (HG0023)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-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 _refln_sint/lambda 0 -22 0 257.06 327.76 29.86 o 0.64694 1 -22 0 20.04 3.64 21.70 o 0.64758 2 -22 0 0.18 -56.73 27.50 o 0.64949 1 -21 0 30.58 10.30 20.96 o 0.61820 2 -21 0 0.14 9.62 15.48 o 0.62020 3 -21 0 16.62 -1.17 20.04 o 0.62352 4 -21 0 17.88 -32.13 26.49 o 0.62813 5 -21 0 13.41 21.35 19.15 o 0.63401 6 -21 0 119.94 141.99 16.30 o 0.64112 7 -21 0 12.26 3.58 23.14 o 0.64943 0 -20 0 34.73 60.94 15.72 o 0.58813 1 -20 0 64.52 66.09 13.45 o 0.58883 2 -20 0 2.56 2.95 16.77 o 0.59093 3 -20 0 29.50 26.50 14.25 o 0.59440 4 -20 0 77.94 90.67 12.77 o 0.59924 5 -20 0 90.50 72.12 13.75 o 0.60540 6 -20 0 166.76 153.49 16.78 o 0.61285 7 -20 0 138.06 160.08 17.10 o 0.62153 8 -20 0 0.32 -2.47 16.87 o 0.63141 9 -20 0 5.81 34.49 14.05 o 0.64241 1 -19 0 11.62 -6.70 24.12 o 0.55946 2 -19 0 104.85 109.10 12.26 o 0.56167 3 -19 0 36.18 37.45 14.74 o 0.56532 4 -19 0 80.16 42.00 17.84 o 0.57041 5 -19 0 130.39 111.45 14.42 o 0.57688 6 -19 0 70.42 86.59 13.24 o 0.58469 7 -19 0 78.44 79.32 13.77 o 0.59378 8 -19 0 3.19 5.07 15.33 o 0.60411 9 -19 0 16.94 32.25 15.09 o 0.61561 10 -19 0 0.14 -25.12 29.84 o 0.62820 11 -19 0 119.57 103.75 15.68 o 0.64184 0 -18 0 610.66 545.15 53.77 o 0.52932 1 -18 0 177.58 187.16 14.96 o 0.53009 2 -18 0 1.98 14.20 21.58 o 0.53242 3 -18 0 0.69 0.32 19.95 o 0.53628 4 -18 0 34.74 27.12 19.69 o 0.54164 5 -18 0 30.54 36.16 11.53 o 0.54844 6 -18 0 96.00 73.18 16.51 o 0.55665 7 -18 0 52.47 67.64 14.85 o 0.56620 8 -18 0 18.83 14.30 19.64 o 0.57702 9 -18 0 20.60 37.67 14.36 o 0.58905 10 -18 0 29.38 19.34 25.19 o 0.60220 11 -18 0 213.62 240.63 17.32 o 0.61641 12 -18 0 7.49 14.95 15.76 o 0.63161 13 -18 0 125.94 130.28 17.15 o 0.64772 1 -17 0 19.32 10.18 24.38 o 0.50073 2 -17 0 12.05 2.20 22.73 o 0.50320 3 -17 0 335.60 300.00 18.33 o 0.50728 4 -17 0 7.84 16.96 11.58 o 0.51294 5 -17 0 37.79 52.91 13.88 o 0.52012 6 -17 0 2.53 -6.97 22.05 o 0.52877 7 -17 0 10.00 3.04 21.52 o 0.53881 8 -17 0 125.84 123.08 13.43 o 0.55017 9 -17 0 400.96 431.20 27.41 o 0.56277 10 -17 0 0.29 -53.46 26.40 o 0.57652 11 -17 0 26.51 38.06 15.19 o 0.59135 12 -17 0 460.49 465.41 29.74 o 0.60718 13 -17 0 530.05 589.78 33.13 o 0.62392 14 -17 0 0.86 19.23 21.44 o 0.64152 0 -16 0 674.33 594.87 52.80 o 0.47050 1 -16 0 402.34 343.67 22.58 o 0.47138 2 -16 0 0.79 -3.16 13.95 o 0.47400 3 -16 0 8.82 5.86 17.01 o 0.47832 4 -16 0 290.86 277.63 17.03 o 0.48432 5 -16 0 10.24 15.00 16.09 o 0.49192 6 -16 0 473.15 408.60 24.38 o 0.50106 7 -16 0 157.13 150.28 12.74 o 0.51165 8 -16 0 279.95 259.51 18.54 o 0.52360 9 -16 0 51.07 62.58 15.19 o 0.53682 10 -16 0 38.26 38.77 11.30 o 0.55122 11 -16 0 1.99 42.34 10.72 o 0.56671 12 -16 0 2.67 -1.92 21.38 o 0.58320 13 -16 0 3.91 -8.31 24.69 o 0.60062 14 -16 0 235.26 327.48 20.52 o 0.61888 15 -16 0 350.31 379.90 24.01 o 0.63791 1 -15 0 533.83 446.61 31.18 o 0.44203 2 -15 0 87.65 64.20 12.93 o 0.44482 3 -15 0 13.58 12.70 8.75 o 0.44943 4 -15 0 13.32 2.84 19.65 o 0.45581 5 -15 0 159.18 135.35 11.21 o 0.46388 6 -15 0 76.75 67.48 10.64 o 0.47356 7 -15 0 422.29 434.68 29.14 o 0.48474 8 -15 0 1262.09 1333.80 54.37 o 0.49734 9 -15 0 0.86 -50.47 24.24 o 0.51124 10 -15 0 122.27 125.10 12.48 o 0.52634 11 -15 0 1.61 -22.24 17.76 o 0.54254 12 -15 0 64.63 54.37 13.98 o 0.55975 13 -15 0 28.89 12.34 27.86 o 0.57787 14 -15 0 7.79 18.08 15.27 o 0.59683 15 -15 0 438.65 459.80 28.81 o 0.61654 16 -15 0 0.95 2.07 24.05 o 0.63693 0 -14 0 42.54 32.98 11.59 o 0.41169 1 -14 0 114.23 112.10 10.52 o 0.41269 2 -14 0 216.08 210.72 13.60 o 0.41568 3 -14 0 7.54 -3.17 16.62 o 0.42061 4 -14 0 268.53 315.10 19.34 o 0.42741 5 -14 0 36.06 44.91 9.15 o 0.43601 6 -14 0 1283.93 1328.77 50.00 o 0.44629 7 -14 0 2685.02 2762.78 72.46 o 0.45815 8 -14 0 64.69 51.23 13.79 o 0.47145 9 -14 0 147.90 140.49 12.69 o 0.48609 10 -14 0 90.22 69.14 11.68 o 0.50195 11 -14 0 64.07 77.25 11.45 o 0.51892 12 -14 0 35.73 15.15 24.01 o 0.53688 13 -14 0 2.20 -32.87 24.44 o 0.55575 14 -14 0 28.48 -13.95 23.65 o 0.57544 15 -14 0 106.06 112.95 14.46 o 0.59585 16 -14 0 17.70 50.27 15.78 o 0.61693 17 -14 0 147.86 172.28 14.77 o 0.63861 1 -13 0 479.90 455.91 28.46 o 0.38336 2 -13 0 545.27 535.81 30.03 o 0.38657 3 -13 0 307.82 308.80 19.96 o 0.39187 4 -13 0 449.50 432.02 28.72 o 0.39917 5 -13 0 0.14 8.24 17.07 o 0.40836 6 -13 0 1856.43 1798.67 54.06 o 0.41932 7 -13 0 0.45 21.16 11.72 o 0.43191 8 -13 0 2470.02 2455.14 68.02 o 0.44600 9 -13 0 786.43 731.73 40.91 o 0.46145 10 -13 0 4.80 10.47 17.47 o 0.47813 11 -13 0 24.39 4.53 21.22 o 0.49591 12 -13 0 26.59 11.83 22.51 o 0.51468 13 -13 0 1.08 8.04 20.55 o 0.53433 14 -13 0 109.24 91.77 13.05 o 0.55478 15 -13 0 225.43 199.85 16.23 o 0.57593 16 -13 0 54.89 51.85 17.03 o 0.59771 17 -13 0 15.70 -28.77 25.17 o 0.62006 18 -13 0 0.86 5.58 26.55 o 0.64291 0 -12 0 551.18 542.88 40.84 o 0.35288 1 -12 0 10.74 -11.75 14.03 o 0.35404 2 -12 0 95.57 85.48 8.42 o 0.35752 3 -12 0 1071.02 1004.50 39.75 o 0.36324 4 -12 0 2.71 -13.22 15.69 o 0.37110 5 -12 0 15.04 15.87 15.12 o 0.38097 6 -12 0 1747.91 1653.20 49.26 o 0.39270 7 -12 0 2998.69 3086.48 69.73 o 0.40612 8 -12 0 3432.78 3585.10 76.06 o 0.42107 9 -12 0 482.24 484.24 31.81 o 0.43740 10 -12 0 613.17 555.41 34.24 o 0.45496 11 -12 0 21.08 14.32 17.78 o 0.47361 12 -12 0 59.62 60.10 12.66 o 0.49323 13 -12 0 35.42 46.62 14.88 o 0.51371 14 -12 0 198.27 213.83 15.68 o 0.53494 15 -12 0 31.27 37.22 13.89 o 0.55685 16 -12 0 12.79 -35.04 25.57 o 0.57935 17 -12 0 0.58 -19.30 22.93 o 0.60238 18 -12 0 74.35 34.34 16.81 o 0.62588 1 -11 0 1210.82 1261.77 37.88 o 0.32474 2 -11 0 121.16 115.15 8.39 o 0.32853 3 -11 0 4.33 5.91 8.01 o 0.33475 4 -11 0 4.68 -0.30 14.38 o 0.34326 5 -11 0 514.58 560.71 29.70 o 0.35391 6 -11 0 968.56 932.31 36.44 o 0.36650 7 -11 0 923.93 892.16 37.90 o 0.38084 8 -11 0 139.70 139.63 10.70 o 0.39675 9 -11 0 0.21 8.76 14.47 o 0.41404 10 -11 0 24.38 31.24 10.41 o 0.43255 11 -11 0 599.47 591.31 35.09 o 0.45213 12 -11 0 671.00 688.62 37.53 o 0.47264 13 -11 0 110.46 120.62 13.03 o 0.49397 14 -11 0 59.08 -0.57 24.97 o 0.51602 15 -11 0 397.91 399.08 22.96 o 0.53869 16 -11 0 79.12 91.51 13.39 o 0.56192 17 -11 0 221.49 195.25 15.72 o 0.58563 18 -11 0 18.06 14.95 24.24 o 0.60978 19 -11 0 25.34 21.20 17.82 o 0.63431 0 -10 0 3618.04 4021.37 87.72 o 0.29406 1 -10 0 573.49 495.26 24.38 o 0.29546 2 -10 0 283.98 299.31 17.17 o 0.29962 3 -10 0 50.09 33.58 6.10 o 0.30642 4 -10 0 2.34 -6.94 12.85 o 0.31570 5 -10 0 975.37 953.32 34.60 o 0.32725 6 -10 0 1162.94 1147.31 38.41 o 0.34083 7 -10 0 710.55 719.16 32.19 o 0.35621 8 -10 0 414.80 428.23 26.06 o 0.37317 9 -10 0 107.84 98.34 9.94 o 0.39150 10 -10 0 244.28 233.12 14.74 o 0.41103 11 -10 0 101.97 93.10 10.67 o 0.43158 12 -10 0 0.20 7.72 12.11 o 0.45302 13 -10 0 381.05 308.28 19.25 o 0.47523 14 -10 0 99.64 110.09 12.50 o 0.49811 15 -10 0 20.29 12.62 16.09 o 0.52156 16 -10 0 5.39 25.16 12.92 o 0.54552 17 -10 0 68.44 49.63 16.51 o 0.56992 18 -10 0 3.46 22.86 12.39 o 0.59470 19 -10 0 0.38 14.67 14.61 o 0.61983 20 -10 0 4.71 2.11 23.69 o 0.64525 1 -9 0 1673.33 1570.29 37.46 o 0.26621 2 -9 0 1557.01 1549.67 37.47 o 0.27082 3 -9 0 259.66 271.61 18.24 o 0.27833 4 -9 0 768.28 798.16 28.48 o 0.28851 5 -9 0 974.23 881.95 31.93 o 0.30110 6 -9 0 1259.37 1219.43 37.42 o 0.31580 7 -9 0 92.91 106.24 8.25 o 0.33235 8 -9 0 829.13 885.57 34.22 o 0.35046 9 -9 0 152.35 143.52 10.16 o 0.36992 10 -9 0 217.37 253.99 16.53 o 0.39053 11 -9 0 4.71 20.11 9.42 o 0.41211 12 -9 0 34.75 66.56 8.85 o 0.43451 13 -9 0 115.63 77.87 10.76 o 0.45762 14 -9 0 11.29 18.75 16.81 o 0.48133 15 -9 0 394.20 343.77 20.92 o 0.50557 16 -9 0 0.23 -9.62 20.90 o 0.53025 17 -9 0 210.80 193.95 15.46 o 0.55532 18 -9 0 31.58 42.60 14.44 o 0.58073 19 -9 0 137.32 171.16 15.70 o 0.60643 20 -9 0 153.80 142.92 17.16 o 0.63239 0 -8 0 16069.69 16976.61 155.88 o 0.23525 1 -8 0 716.58 784.33 25.98 o 0.23700 2 -8 0 874.18 1012.31 29.53 o 0.24216 3 -8 0 403.69 407.84 20.82 o 0.25053 4 -8 0 1208.83 1172.56 32.79 o 0.26180 5 -8 0 166.69 194.80 11.33 o 0.27561 6 -8 0 1019.55 985.78 32.45 o 0.29160 7 -8 0 888.87 879.10 31.70 o 0.30944 8 -8 0 1367.18 1427.65 41.20 o 0.32882 9 -8 0 259.50 256.44 15.78 o 0.34949 10 -8 0 290.33 254.63 14.99 o 0.37123 11 -8 0 250.82 246.99 16.09 o 0.39387 12 -8 0 234.90 242.47 16.56 o 0.41725 13 -8 0 834.10 739.78 37.97 o 0.44127 14 -8 0 25.36 23.66 8.13 o 0.46581 15 -8 0 6.06 4.64 16.33 o 0.49081 16 -8 0 61.02 57.50 15.32 o 0.51620 17 -8 0 228.47 218.43 15.02 o 0.54192 18 -8 0 18.22 4.42 23.27 o 0.56793 19 -8 0 238.09 209.00 17.40 o 0.59418 20 -8 0 242.40 300.80 19.63 o 0.62066 21 -8 0 161.32 172.71 17.49 o 0.64733 1 -7 0 2367.37 2867.42 42.91 o 0.20784 2 -7 0 138.19 201.20 11.69 o 0.21371 3 -7 0 1219.61 1228.49 29.92 o 0.22315 4 -7 0 190.95 222.12 12.56 o 0.23573 5 -7 0 1030.73 997.61 29.17 o 0.25098 6 -7 0 0.03 -9.12 10.40 o 0.26844 7 -7 0 343.78 360.28 20.80 o 0.28772 8 -7 0 470.04 514.57 25.61 o 0.30847 9 -7 0 13.36 13.13 13.49 o 0.33041 10 -7 0 13.01 -18.72 15.62 o 0.35333 11 -7 0 15.56 -2.37 15.74 o 0.37704 12 -7 0 56.12 60.89 8.16 o 0.40141 13 -7 0 17.68 25.30 10.59 o 0.42631 14 -7 0 237.93 181.32 12.66 o 0.45168 15 -7 0 207.68 160.50 12.45 o 0.47742 16 -7 0 15.12 39.67 12.00 o 0.50348 17 -7 0 33.76 52.75 14.51 o 0.52982 18 -7 0 30.51 32.98 14.05 o 0.55639 19 -7 0 1.23 22.78 13.56 o 0.58317 20 -7 0 98.27 96.85 15.18 o 0.61012 21 -7 0 195.02 204.30 16.75 o 0.63723 0 -6 0 18459.26 19681.29 143.60 o 0.17644 1 -6 0 5999.79 6437.26 58.75 o 0.17876 2 -6 0 102.81 91.07 6.25 o 0.18555 3 -6 0 259.72 321.82 15.94 o 0.19635 4 -6 0 323.75 380.00 17.89 o 0.21054 5 -6 0 349.57 408.29 18.52 o 0.22748 6 -6 0 21.85 7.60 10.60 o 0.24662 7 -6 0 2051.52 2203.47 43.98 o 0.26747 8 -6 0 281.13 271.06 16.16 o 0.28967 9 -6 0 3.63 18.57 8.02 o 0.31294 10 -6 0 727.35 754.07 31.51 o 0.33704 11 -6 0 619.82 631.76 30.70 o 0.36183 12 -6 0 73.97 83.20 8.97 o 0.38715 13 -6 0 0.46 4.03 9.81 o 0.41292 14 -6 0 1231.32 1187.81 47.51 o 0.43905 15 -6 0 58.12 53.45 12.25 o 0.46549 16 -6 0 122.40 105.30 11.59 o 0.49219 17 -6 0 151.66 132.87 14.02 o 0.51910 18 -6 0 211.77 250.14 17.02 o 0.54620 19 -6 0 6.68 1.56 24.67 o 0.57345 20 -6 0 42.55 9.50 26.16 o 0.60084 21 -6 0 0.78 -16.16 22.83 o 0.62835 1 -5 0 1464.68 1209.17 24.45 o 0.14981 2 -5 0 165.65 63.73 5.16 o 0.15785 3 -5 0 148.26 70.69 5.11 o 0.17041 4 -5 0 318.79 419.63 17.22 o 0.18658 5 -5 0 14.55 37.92 5.13 o 0.20551 6 -5 0 1901.27 1919.21 37.42 o 0.22651 7 -5 0 117.65 155.83 9.04 o 0.24905 8 -5 0 0.85 5.06 10.31 o 0.27276 9 -5 0 4012.01 4244.70 64.12 o 0.29735 10 -5 0 232.87 227.77 14.71 o 0.32263 11 -5 0 727.36 646.08 31.16 o 0.34843 12 -5 0 269.05 237.08 14.56 o 0.37466 13 -5 0 368.16 355.25 18.70 o 0.40124 14 -5 0 219.76 233.53 14.68 o 0.42809 15 -5 0 230.10 228.75 15.45 o 0.45516 16 -5 0 182.76 261.50 16.48 o 0.48243 17 -5 0 0.08 0.24 23.34 o 0.50986 18 -5 0 1.73 -42.88 24.15 o 0.53742 19 -5 0 629.25 683.24 37.63 o 0.56509 20 -5 0 1.49 -16.38 24.53 o 0.59287 21 -5 0 44.65 63.99 16.24 o 0.62073 22 -5 0 196.57 195.82 17.95 o 0.64867 0 -4 0 1770.45 2364.60 41.74 o 0.11763 1 -4 0 3932.68 4731.37 41.52 o 0.12108 2 -4 0 220.78 265.79 12.42 o 0.13090 3 -4 0 374.26 230.12 12.38 o 0.14580 4 -4 0 741.68 978.58 23.59 o 0.16441 5 -4 0 777.17 788.25 22.63 o 0.18562 6 -4 0 2504.44 2550.84 41.39 o 0.20863 7 -4 0 9585.90 10631.07 86.69 o 0.23291 8 -4 0 1790.17 2203.09 43.55 o 0.25810 9 -4 0 2687.64 2865.67 51.01 o 0.28396 10 -4 0 85.08 100.04 7.92 o 0.31033 11 -4 0 16.12 28.02 8.68 o 0.33708 12 -4 0 23.24 30.37 9.30 o 0.36413 13 -4 0 0.95 10.27 10.64 o 0.39142 14 -4 0 1.78 2.96 15.10 o 0.41890 15 -4 0 93.81 75.57 10.74 o 0.44653 16 -4 0 9.01 12.89 10.28 o 0.47429 17 -4 0 0.08 -2.76 18.04 o 0.50217 18 -4 0 101.49 93.61 12.81 o 0.53013 19 -4 0 7.84 4.28 23.18 o 0.55816 20 -4 0 4.80 42.28 11.45 o 0.58627 21 -4 0 272.85 330.84 21.27 o 0.61443 22 -4 0 115.13 132.91 15.81 o 0.64264 1 -3 0 2673.85 3412.20 30.69 o 0.09278 2 -3 0 50.10 256.66 11.16 o 0.10527 3 -3 0 8408.08 8990.02 57.27 o 0.12331 4 -3 0 2737.99 3299.88 38.52 o 0.14484 5 -3 0 17413.86 17874.22 94.61 o 0.16852 6 -3 0 3288.89 3235.90 43.94 o 0.19358 7 -3 0 4198.69 4248.55 53.35 o 0.21953 8 -3 0 2698.25 2737.01 46.31 o 0.24609 9 -3 0 100.94 162.22 10.60 o 0.27310 10 -3 0 714.21 691.28 28.20 o 0.30042 11 -3 0 115.03 140.91 9.68 o 0.32798 12 -3 0 216.16 192.24 12.20 o 0.35572 13 -3 0 3.21 3.44 15.41 o 0.38361 14 -3 0 30.04 29.18 8.53 o 0.41161 15 -3 0 905.30 922.53 42.65 o 0.43970 16 -3 0 0.56 -17.95 18.60 o 0.46787 17 -3 0 145.65 123.41 13.01 o 0.49610 18 -3 0 83.32 73.91 13.19 o 0.52439 19 -3 0 808.90 806.36 47.93 o 0.55272 20 -3 0 237.52 249.92 17.34 o 0.58108 21 -3 0 27.40 39.41 18.17 o 0.60948 22 -3 0 10.19 18.34 16.30 o 0.63791 1 -2 0 634.19 260.18 7.99 o 0.06545 2 -2 0 4062.68 4773.35 34.65 o 0.08221 3 -2 0 9.53 46.00 3.64 o 0.10431 4 -2 0 277.91 382.10 13.92 o 0.12905 5 -2 0 0.23 10.85 5.14 o 0.15516 6 -2 0 2567.31 2403.46 36.81 o 0.18207 7 -2 0 734.57 834.76 24.78 o 0.20945 8 -2 0 472.36 520.89 21.03 o 0.23715 9 -2 0 324.22 277.05 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