#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235375.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_2235375_Fobs loop_ _publ_author_name 'Khalaji, Aliakbar Dehno' 'Grivani, Gholamhossein' 'Seyyedi, Mohammad' 'Fejfarov\'a, Karla' 'Du\N,N'-Bis(2,6-dichlorobenzylidene)propane-1,3-diamine-\k^2^N,N']dibromidozinc ; _journal_coeditor_code BT5947 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m971 _journal_volume 68 _journal_year 2012 _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 _cell_angle_beta 97.313(2) _cell_angle_gamma 90 _cell_length_a 17.0433(3) _cell_length_b 9.3216(2) _cell_length_c 13.6038(2) _exptl_crystal_F_000 1192 _reflns_d_resolution_high 0.7239 _[local]_cod_data_source_file bt5947Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.53 _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 3 0 0 73341.20 76024.10 587.66 o 4 0 0 57629.20 62429.40 494.61 o 5 0 0 93313.80 96268.70 872.08 o 6 0 0 1232.37 1354.05 39.04 o 7 0 0 30368.50 31128.20 261.11 o 8 0 0 1020.48 1067.75 35.48 o 9 0 0 16353.70 17008.00 173.81 o 10 0 0 14749.20 15794.00 169.19 o 11 0 0 15479.20 15764.60 159.73 o 12 0 0 385.45 423.82 27.01 o 13 0 0 266.33 303.56 30.74 o 14 0 0 648.52 664.84 41.84 o 15 0 0 5859.12 6373.52 121.13 o 16 0 0 938.91 966.58 49.56 o 17 0 0 1506.48 1727.15 65.78 o 18 0 0 4529.18 5142.92 169.24 o 19 0 0 1276.13 1510.34 97.27 o 20 0 0 6340.47 7422.31 215.77 o 21 0 0 172.65 253.16 58.47 o 22 0 0 2287.09 2049.45 152.97 o 2 1 0 287.33 280.40 9.34 o 3 1 0 1692.21 1817.40 23.68 o 4 1 0 2237.55 2228.15 29.26 o 5 1 0 19448.30 19809.10 131.42 o 6 1 0 6464.39 6843.32 75.07 o 7 1 0 16528.50 17371.60 127.61 o 8 1 0 5187.49 4923.36 58.38 o 9 1 0 14900.40 15531.10 127.90 o 10 1 0 6747.74 7129.74 75.36 o 11 1 0 171.23 183.76 15.93 o 12 1 0 7264.34 7251.47 74.34 o 13 1 0 540.93 550.39 26.17 o 14 1 0 8672.28 8737.90 105.28 o 15 1 0 11.37 38.46 18.36 < 16 1 0 582.46 536.10 30.25 o 17 1 0 760.35 738.78 35.36 o 18 1 0 651.39 618.40 37.59 o 19 1 0 43.23 46.70 28.08 < 20 1 0 515.92 570.43 44.59 o 21 1 0 21.47 73.30 38.20 < 22 1 0 8.65 -33.51 38.46 < 0 2 0 8007.07 7630.94 54.94 o 1 2 0 10597.30 10779.10 59.94 o 2 2 0 317.93 416.54 10.47 o 3 2 0 19224.80 20608.20 108.55 o 4 2 0 11745.00 11285.50 68.96 o 5 2 0 4991.78 4679.88 38.66 o 6 2 0 22559.00 22220.10 130.24 o 7 2 0 12904.10 13685.00 98.34 o 8 2 0 461.91 446.17 18.33 o 9 2 0 112.91 101.90 12.06 o 10 2 0 15014.10 14824.30 113.44 o 11 2 0 708.65 713.97 21.63 o 12 2 0 2674.79 2607.79 47.10 o 13 2 0 842.55 793.60 33.05 o 14 2 0 1552.29 1585.96 46.06 o 15 2 0 716.06 703.47 34.01 o 16 2 0 581.26 585.95 31.98 o 17 2 0 2687.79 2700.96 69.92 o 18 2 0 222.04 303.39 31.20 o 19 2 0 4.97 1.45 25.65 < 20 2 0 0.53 -8.59 25.59 < 21 2 0 3018.01 3327.71 92.30 o 22 2 0 73.08 90.68 48.29 < 1 3 0 58254.50 61223.70 238.62 o 2 3 0 7098.01 7151.80 47.94 o 3 3 0 19328.00 19209.00 98.89 o 4 3 0 22351.80 22377.10 109.88 o 5 3 0 997.59 1128.04 18.16 o 6 3 0 16564.30 16959.90 93.40 o 7 3 0 226.78 234.36 10.67 o 8 3 0 6901.08 6785.03 64.02 o 9 3 0 1330.05 1248.65 28.28 o 10 3 0 46.14 60.69 12.67 o 11 3 0 32.85 41.12 13.79 < 12 3 0 598.37 496.69 25.21 o 13 3 0 7.63 39.76 18.07 < 14 3 0 2068.16 2111.65 57.83 o 15 3 0 1705.21 1608.95 51.38 o 16 3 0 1866.96 1924.01 50.60 o 17 3 0 838.78 894.46 40.97 o 18 3 0 1743.46 1807.22 56.21 o 19 3 0 847.20 928.15 43.98 o 20 3 0 732.68 740.13 45.60 o 21 3 0 710.78 843.36 57.02 o 22 3 0 179.08 128.73 39.27 o 0 4 0 72333.90 75615.00 400.05 o 1 4 0 2963.73 3145.51 25.50 o 2 4 0 11025.90 11115.80 67.55 o 3 4 0 3144.74 2949.52 31.11 o 4 4 0 34268.10 34563.60 163.12 o 5 4 0 21021.70 21709.80 115.40 o 6 4 0 5781.14 6033.76 55.26 o 7 4 0 26317.00 26075.40 146.34 o 8 4 0 5202.83 5056.78 48.75 o 9 4 0 18534.20 18413.10 110.89 o 10 4 0 2162.62 2145.63 35.77 o 11 4 0 15009.60 15105.40 126.54 o 12 4 0 174.52 154.12 20.65 o 13 4 0 4482.78 4553.17 82.70 o 14 4 0 6214.01 6018.55 93.40 o 15 4 0 6861.93 6833.78 93.75 o 16 4 0 1142.52 1143.40 49.71 o 17 4 0 156.61 142.41 28.16 o 18 4 0 4202.04 4365.25 88.57 o 19 4 0 186.10 202.88 29.84 o 20 4 0 442.33 449.50 39.15 o 21 4 0 87.25 180.06 43.87 o 22 4 0 1064.47 1109.62 91.23 o 1 5 0 50.43 21.80 7.32 < 2 5 0 757.83 638.23 14.83 o 3 5 0 1413.82 1476.94 23.42 o 4 5 0 3732.53 3662.88 38.31 o 5 5 0 7304.66 7440.47 62.52 o 6 5 0 2485.99 2493.46 31.34 o 7 5 0 2665.39 2583.65 34.32 o 8 5 0 246.32 223.69 13.45 o 9 5 0 10239.70 10336.50 85.62 o 10 5 0 4636.65 4688.50 60.78 o 11 5 0 254.51 235.52 21.77 o 12 5 0 1077.13 1047.54 40.57 o 13 5 0 6.24 35.42 18.27 < 14 5 0 1093.56 1041.99 39.27 o 15 5 0 1179.08 1138.57 48.98 o 16 5 0 1054.08 985.80 47.60 o 17 5 0 192.67 214.50 30.42 o 18 5 0 21.21 39.15 26.28 < 19 5 0 352.83 312.06 33.25 o 20 5 0 110.72 34.53 31.52 < 21 5 0 7.04 -23.86 43.69 < 0 6 0 2505.39 2409.51 39.18 o 1 6 0 232.27 218.92 10.53 o 2 6 0 586.85 530.26 16.08 o 3 6 0 349.71 351.01 14.98 o 4 6 0 2713.75 2572.02 37.88 o 5 6 0 141.79 136.57 12.75 o 6 6 0 806.31 786.37 20.65 o 7 6 0 412.69 461.47 18.88 o 8 6 0 2108.53 2111.94 38.40 o 9 6 0 1315.55 1204.58 26.54 o 10 6 0 4891.68 4645.47 61.04 o 11 6 0 2012.30 2032.36 52.80 o 12 6 0 16.24 17.84 19.00 < 13 6 0 3.77 6.04 24.29 < 14 6 0 7400.15 7378.53 148.86 o 15 6 0 25.49 -70.90 30.85 < 16 6 0 1525.99 1495.59 57.95 o 17 6 0 521.24 509.56 40.25 o 18 6 0 1144.35 1235.03 56.91 o 19 6 0 1213.36 1226.68 63.07 o 20 6 0 28.39 52.08 37.19 < 1 7 0 12116.50 12222.40 83.36 o 2 7 0 934.35 921.23 23.62 o 3 7 0 2667.78 2726.98 39.64 o 4 7 0 12365.10 12470.70 96.06 o 5 7 0 2047.96 2078.51 33.98 o 6 7 0 3977.12 3929.95 47.45 o 7 7 0 605.58 640.98 23.31 o 8 7 0 897.97 949.14 29.58 o 9 7 0 1785.42 1708.59 38.75 o 10 7 0 516.83 504.38 26.14 o 11 7 0 38.97 26.40 19.17 < 12 7 0 413.19 462.34 37.39 o 13 7 0 1255.11 1289.89 56.21 o 14 7 0 212.12 193.25 35.91 o 15 7 0 98.84 12.72 31.37 < 16 7 0 1550.61 1512.71 66.85 o 17 7 0 232.02 203.13 35.65 o 18 7 0 4.24 -91.32 35.45 < 19 7 0 210.01 244.37 58.27 o 0 8 0 268.37 240.41 18.94 o 1 8 0 113.84 109.82 11.62 o 2 8 0 579.41 572.05 21.98 o 3 8 0 468.72 464.19 22.27 o 4 8 0 6466.21 6472.88 71.13 o 5 8 0 714.68 697.83 23.16 o 6 8 0 2004.44 2016.05 39.44 o 7 8 0 5648.40 5885.94 74.00 o 8 8 0 3464.40 3506.13 61.82 o 9 8 0 7893.31 7720.87 112.95 o 10 8 0 206.06 170.17 25.74 o 11 8 0 4745.20 4920.26 92.01 o 12 8 0 1188.56 1203.02 49.74 o 13 8 0 4186.08 4226.02 100.77 o 14 8 0 2419.58 2569.25 81.17 o 15 8 0 156.60 196.31 34.84 o 16 8 0 2542.76 2476.05 76.63 o 17 8 0 389.62 374.09 44.04 o 1 9 0 223.13 171.30 16.08 o 2 9 0 288.75 267.59 19.98 o 3 9 0 1472.31 1478.24 42.68 o 4 9 0 307.12 244.57 20.13 o 5 9 0 11.96 -7.87 18.82 < 6 9 0 11.60 17.20 21.92 < 7 9 0 1496.53 1505.45 45.34 o 8 9 0 2086.57 2218.73 60.93 o 9 9 0 162.05 142.18 24.52 o 10 9 0 826.86 790.77 41.29 o 11 9 0 250.61 203.77 28.40 o 12 9 0 970.94 1152.16 56.96 o 13 9 0 1146.07 1258.22 60.15 o 14 9 0 68.00 5.41 41.96 < 15 9 0 106.16 -2.05 62.55 < 16 9 0 183.41 139.32 75.76 < 0 10 0 543.40 505.05 62.46 o 1 10 0 105.60 123.53 26.14 o 2 10 0 1.57 -30.68 26.86 < 3 10 0 51.15 -3.15 27.79 < 4 10 0 1734.51 1658.30 54.45 o 5 10 0 3.25 16.74 23.16 < 6 10 0 723.56 728.31 38.37 o 7 10 0 1024.76 1073.59 51.64 o 8 10 0 563.23 535.06 41.18 o 9 10 0 3285.69 3223.33 89.52 o 10 10 0 165.10 227.63 40.28 o 11 10 0 1185.61 1072.15 99.41 o 12 10 0 15.11 89.52 65.12 < 13 10 0 674.34 562.76 96.81 o 1 11 0 41.46 65.99 31.95 < 2 11 0 539.53 530.58 40.45 o 3 11 0 0.16 17.90 33.22 < 4 11 0 34.90 77.09 30.36 < 5 11 0 502.29 515.43 42.42 o 6 11 0 116.33 79.61 30.94 < 7 11 0 687.61 762.49 58.38 o 8 11 0 659.62 754.48 69.11 o 9 11 0 4.06 -5.49 58.73 < 10 11 0 1972.44 2034.56 159.50 o 11 11 0 4.35 18.19 63.21 < 0 12 0 261.73 145.04 52.08 < 1 12 0 48.09 -74.46 38.46 < 2 12 0 159.63 89.55 41.90 < 3 12 0 171.91 208.31 43.14 o 4 12 0 0.81 66.65 38.00 < 5 12 0 176.31 126.51 37.50 o 6 12 0 4.52 -8.07 46.70 < 7 12 0 47.68 105.08 64.71 < -23 1 1 14.67 -38.72 52.57 < -22 1 1 0.53 -23.86 41.21 < -21 1 1 1139.75 1369.69 61.19 o -20 1 1 5.98 47.02 29.26 < -19 1 1 70.15 100.05 29.47 o -18 1 1 40.29 27.47 23.48 < -17 1 1 1564.50 1568.35 47.97 o -16 1 1 463.52 486.63 28.80 o -15 1 1 251.38 261.11 24.23 o -14 1 1 86.98 92.44 19.11 o -13 1 1 5248.36 5316.53 73.04 o -12 1 1 177.66 188.76 16.08 o -11 1 1 3871.95 3937.44 51.27 o -10 1 1 2292.65 2512.89 42.28 o -9 1 1 21129.70 20783.10 154.82 o -8 1 1 27509.70 28165.70 168.55 o -7 1 1 691.04 693.70 21.48 o -6 1 1 39976.70 40904.10 249.98 o -5 1 1 46.94 37.36 10.61 o -4 1 1 9155.15 8719.16 65.84 o -3 1 1 23359.70 24256.90 167.13 o -2 1 1 624.40 646.85 13.33 o 1 1 1 28333.00 30717.80 277.85 o 2 1 1 17261.00 18196.10 113.29 o 3 1 1 2672.61 2960.77 29.06 o 4 1 1 13527.80 13776.40 84.67 o 5 1 1 241.32 256.98 11.45 o 6 1 1 32.05 31.49 10.27 o 7 1 1 214.64 210.71 14.28 o 8 1 1 670.48 615.71 22.32 o 9 1 1 2367.63 2305.19 46.01 o 10 1 1 749.38 903.68 26.60 o 11 1 1 7284.95 7137.23 69.28 o 12 1 1 6706.55 6469.96 73.04 o 13 1 1 218.50 213.02 19.03 o 14 1 1 4027.60 3978.44 65.49 o 15 1 1 97.17 120.84 20.33 o 16 1 1 6646.51 6613.35 87.82 o 17 1 1 4521.26 4738.24 80.68 o 18 1 1 302.11 345.26 32.30 o 19 1 1 2727.21 2838.95 83.63 o 20 1 1 275.13 378.42 41.23 o 21 1 1 2659.93 2840.07 105.46 o -23 2 1 63.84 88.25 58.27 < -22 2 1 123.00 119.28 48.75 < -21 2 1 14.61 7.26 28.57 < -20 2 1 210.35 191.28 31.78 o -19 2 1 6.24 28.11 24.98 < -18 2 1 620.23 680.48 36.43 o -17 2 1 30.01 0.46 20.56 < -16 2 1 44.36 53.09 22.12 < -15 2 1 3015.37 3062.50 71.48 o -14 2 1 1651.17 1698.18 43.72 o -13 2 1 542.52 589.48 27.67 o -12 2 1 921.18 876.85 28.77 o -11 2 1 17.38 18.94 13.04 < -10 2 1 4797.29 4751.25 54.30 o -9 2 1 305.03 286.12 15.53 o -8 2 1 638.34 630.22 17.96 o -7 2 1 3448.08 3376.41 39.53 o -6 2 1 1368.47 1435.39 23.45 o -5 2 1 1278.00 1216.84 19.63 o -4 2 1 243.92 244.74 8.76 o -3 2 1 2.17 11.25 5.96 < -2 2 1 1784.67 1809.42 18.56 o -1 2 1 11760.80 12537.00 65.47 o 0 2 1 10379.60 11036.40 67.95 o 1 2 1 1082.29 1016.83 14.02 o 2 2 1 18647.20 18965.20 110.29 o 3 2 1 18987.20 20381.50 107.77 o 4 2 1 3810.16 3863.64 33.77 o 5 2 1 1245.11 1284.83 22.03 o 6 2 1 17442.30 17918.50 127.17 o 7 2 1 120.87 68.91 11.48 o 8 2 1 172.82 148.51 14.26 o 9 2 1 1451.77 1341.73 31.14 o 10 2 1 180.76 115.66 14.02 o 11 2 1 1271.06 1350.52 34.03 o 12 2 1 1278.31 1327.07 39.99 o 13 2 1 4.82 10.50 14.49 < 14 2 1 526.26 502.56 24.26 o 15 2 1 335.85 320.45 22.70 o 16 2 1 105.05 94.30 19.20 o 17 2 1 8.34 54.04 24.29 < 18 2 1 932.05 1017.53 46.81 o 19 2 1 34.85 48.38 26.63 < 20 2 1 716.10 903.45 52.42 o 21 2 1 267.98 423.16 50.05 o 22 2 1 21.11 -17.44 58.41 < -22 3 1 98.83 184.25 52.19 o -21 3 1 256.90 264.18 36.32 o -20 3 1 40.20 80.94 28.05 < -19 3 1 82.35 99.79 24.43 o -18 3 1 333.94 335.98 30.80 o -17 3 1 34.95 17.44 22.79 < -16 3 1 1494.44 1446.03 48.38 o -15 3 1 305.04 282.13 28.19 o -14 3 1 571.50 515.95 27.15 o -13 3 1 5721.29 5715.19 74.00 o -12 3 1 2309.63 2196.35 43.55 o -11 3 1 56.39 69.17 12.46 o -10 3 1 45.62 55.49 10.93 o -9 3 1 9488.55 9185.43 84.23 o -8 3 1 428.65 343.93 16.97 o -7 3 1 2.28 29.84 8.56 o -6 3 1 4355.77 4629.43 42.82 o -5 3 1 35.47 80.59 8.01 o -4 3 1 6664.42 6297.50 48.38 o -3 3 1 6746.45 6793.88 44.62 o -2 3 1 2344.41 2399.54 23.08 o -1 3 1 10.26 26.11 5.35 o 0 3 1 8859.61 9341.58 50.92 o 1 3 1 22161.40 22945.60 116.04 o 2 3 1 6115.88 6397.84 44.76 o 3 3 1 1705.58 1839.52 21.31 o 4 3 1 2067.94 2117.35 25.50 o 5 3 1 35.91 45.43 8.24 o 6 3 1 793.36 853.46 17.55 o 7 3 1 4390.63 4577.26 43.75 o 8 3 1 962.24 969.64 21.69 o 9 3 1 2208.38 2236.05 34.09 o 10 3 1 235.28 211.20 13.88 o 11 3 1 539.02 541.13 23.02 o 12 3 1 4979.11 4766.78 62.23 o 13 3 1 274.64 285.66 18.01 o 14 3 1 13.41 -1.47 17.29 < 15 3 1 606.42 549.90 33.80 o 16 3 1 1025.55 1005.58 40.97 o 17 3 1 5640.10 5684.86 104.91 o 18 3 1 75.26 71.19 26.54 < 19 3 1 53.54 64.34 26.43 < 20 3 1 171.73 140.82 29.87 o 21 3 1 1309.90 1346.62 79.32 o 22 3 1 291.24 351.04 89.52 o -22 4 1 575.70 632.77 60.84 o -21 4 1 1483.78 1458.38 82.35 o -20 4 1 336.78 413.70 39.61 o -19 4 1 403.64 467.80 36.41 o -18 4 1 13.23 14.86 23.34 < -17 4 1 284.22 229.48 29.78 o -16 4 1 678.98 687.04 40.02 o -15 4 1 60.98 81.69 21.86 o -14 4 1 1987.86 1965.28 48.09 o -13 4 1 218.27 209.58 20.79 o -12 4 1 1493.61 1540.53 39.96 o -11 4 1 81.83 67.14 13.04 o -10 4 1 2840.09 2811.85 40.95 o -9 4 1 8820.64 8764.27 74.34 o -8 4 1 4353.14 4284.43 44.79 o -7 4 1 22823.90 23638.80 142.56 o -6 4 1 41.11 50.20 8.65 o -5 4 1 14667.20 14170.90 87.90 o -4 4 1 35552.20 36612.60 174.91 o -3 4 1 12828.70 12975.20 78.68 o -2 4 1 17002.40 18104.50 96.81 o -1 4 1 1927.97 2077.91 20.27 o 0 4 1 36596.40 37885.20 160.54 o 1 4 1 3664.60 3339.22 28.83 o 2 4 1 1028.80 1077.50 18.04 o 3 4 1 404.95 436.00 12.38 o 4 4 1 296.38 314.06 10.73 o 5 4 1 2008.61 1958.51 27.47 o 6 4 1 502.97 470.98 15.24 o 7 4 1 673.01 681.55 18.16 o 8 4 1 4036.07 3854.59 40.77 o 9 4 1 379.46 340.83 17.70 o 10 4 1 29.19 50.66 13.16 o 11 4 1 1247.69 1247.90 34.41 o 12 4 1 6014.19 5762.88 79.66 o 13 4 1 1146.33 1128.22 37.13 o 14 4 1 1669.56 1587.00 48.64 o 15 4 1 1383.58 1432.99 45.72 o 16 4 1 214.39 267.07 30.39 o 17 4 1 3870.45 3942.61 89.35 o 18 4 1 277.31 273.86 30.71 o 19 4 1 1143.10 1141.55 49.36 o 20 4 1 970.60 1032.94 56.70 o 21 4 1 0.77 18.13 47.19 < 22 4 1 487.81 405.55 92.39 o -21 5 1 1259.22 1276.67 81.86 o -20 5 1 116.26 132.87 30.94 o -19 5 1 199.96 216.73 30.25 o -18 5 1 28.46 -12.29 25.94 < -17 5 1 4422.60 4634.46 98.72 o -16 5 1 1651.85 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