#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:53:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238574.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_2238574_Fobs loop_ _publ_author_name 'Al-Sudani, Abdul-Razak H.' 'Kariuki, Benson M.' _publ_section_title ; Di-\m-chlorido-dichloridobis{8-[2-(dimethylamino)ethylamino]quinoline}dicadmium monohydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m491 _journal_page_last m492 _journal_volume 69 _journal_year 2013 _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 107.315 _cell_angle_gamma 90.000 _cell_length_a 20.7162 _cell_length_b 10.1590 _cell_length_c 15.5574 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.7097 _cod_data_source_file wm2762Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pge1217 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.28 _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 8 0 0 126.50 144.46 5.42 o 12 0 0 10269.11 11025.19 275.38 o 14 0 0 11479.25 11436.91 288.02 o 16 0 0 17234.69 17534.12 430.68 o 18 0 0 14218.94 14816.42 381.02 o 20 0 0 1041.36 987.76 50.56 o 22 0 0 10098.36 10563.81 294.34 o 24 0 0 21760.90 23002.93 631.12 o 26 0 0 161.87 59.59 38.82 o 3 1 0 3082.93 3062.90 44.04 o 5 1 0 1505.11 1919.05 24.78 o 7 1 0 46996.49 44760.52 820.36 o 9 1 0 2317.93 2143.02 31.86 o 11 1 0 29778.46 29126.70 422.22 o 13 1 0 963.43 1004.01 34.76 o 15 1 0 4706.70 4687.68 109.25 o 17 1 0 21819.48 22501.73 435.57 o 19 1 0 1028.15 1049.41 38.29 o 21 1 0 6436.60 6490.48 144.61 o 23 1 0 13654.76 13487.74 287.63 o 25 1 0 3064.84 3020.81 148.07 o 27 1 0 2373.61 2031.40 316.91 o 0 2 0 49411.91 43070.56 1349.82 o 2 2 0 5076.56 5028.94 67.10 o 4 2 0 140.16 163.68 20.77 o 6 2 0 1558.64 1395.83 21.35 o 8 2 0 6258.17 6466.49 83.98 o 10 2 0 17258.13 17740.42 465.44 o 12 2 0 9254.97 8983.34 118.97 o 14 2 0 1577.14 1662.09 32.76 o 16 2 0 1810.58 1832.16 34.86 o 18 2 0 4297.46 4550.15 89.84 o 20 2 0 899.73 936.71 37.34 o 22 2 0 1622.93 1705.60 57.84 o 24 2 0 410.96 324.39 33.77 o 26 2 0 1001.03 982.45 265.45 o 1 3 0 47047.21 44230.90 631.49 o 3 3 0 2494.92 2730.15 47.44 o 5 3 0 34667.21 34120.50 445.77 o 7 3 0 688.79 756.70 30.25 o 9 3 0 860.18 942.40 23.48 o 11 3 0 1087.03 1053.12 62.75 o 13 3 0 1315.27 1289.70 78.55 o 15 3 0 6089.76 6368.66 227.98 o 17 3 0 1694.20 1687.76 111.96 o 19 3 0 793.37 795.62 29.34 o 21 3 0 294.47 304.56 43.34 o 23 3 0 6690.75 6879.79 178.85 o 25 3 0 2673.13 2483.29 173.81 o 2 4 0 20595.41 20114.93 250.07 o 4 4 0 7518.42 7299.22 105.17 o 6 4 0 52696.64 52002.13 835.30 o 8 4 0 102.16 187.36 24.83 o 10 4 0 1555.36 1521.13 26.65 o 12 4 0 4516.43 4674.57 67.90 o 14 4 0 2172.85 2256.32 39.73 o 16 4 0 11478.14 11332.90 359.80 o 18 4 0 5307.18 5549.25 369.73 o 20 4 0 213.92 185.09 26.65 o 22 4 0 6964.01 7250.85 178.88 o 24 4 0 7573.05 7399.62 297.97 o 1 5 0 37806.74 37835.24 545.22 o 3 5 0 522.10 592.57 32.50 o 5 5 0 42901.84 43006.16 654.15 o 7 5 0 32709.37 31336.16 419.04 o 9 5 0 3575.77 3681.68 81.71 o 11 5 0 36351.48 36082.84 486.72 o 13 5 0 17020.06 16634.85 337.68 o 15 5 0 9263.90 9491.18 149.88 o 17 5 0 24290.31 24341.01 471.31 o 19 5 0 1086.83 1086.88 93.90 o 21 5 0 5941.67 6318.77 163.25 o 23 5 0 10533.90 10920.33 400.89 o 0 6 0 15945.32 16516.23 327.03 o 2 6 0 1409.29 1593.33 28.02 o 4 6 0 8868.52 9093.02 191.41 o 6 6 0 36250.88 36928.81 494.25 o 8 6 0 784.37 780.98 95.71 o 10 6 0 23880.84 23987.98 358.45 o 12 6 0 48409.38 48595.35 1127.71 o 14 6 0 3455.73 3482.45 65.91 o 16 6 0 14670.93 14878.72 309.69 o 18 6 0 10411.12 11017.06 302.47 o 20 6 0 721.55 674.62 74.04 o 22 6 0 8091.64 8238.27 382.37 o 1 7 0 881.96 954.42 23.18 o 3 7 0 196.84 213.10 18.06 o 5 7 0 9156.31 9438.88 154.41 o 7 7 0 6625.22 6729.65 115.28 o 9 7 0 2072.09 2132.63 47.85 o 11 7 0 23109.54 22879.23 450.54 o 13 7 0 15669.08 15889.06 286.22 o 15 7 0 50.24 28.89 12.64 o 17 7 0 3166.71 3169.14 112.86 o 19 7 0 268.48 278.99 33.41 o 21 7 0 487.44 578.75 86.68 o 0 8 0 2869.13 2844.82 87.21 o 2 8 0 2.88 24.38 17.61 o 4 8 0 9139.30 9092.03 170.74 o 6 8 0 10.04 23.99 11.84 o 8 8 0 8951.49 8856.15 190.06 o 10 8 0 4132.78 4252.61 93.00 o 12 8 0 1651.68 1689.31 45.14 o 14 8 0 1319.64 1326.35 48.76 o 16 8 0 1405.98 1496.99 69.52 o 18 8 0 4060.68 4087.38 138.14 o 20 8 0 80.34 60.49 54.17 o 1 9 0 9790.79 9517.31 176.82 o 3 9 0 1196.79 1271.87 74.04 o 5 9 0 22372.04 22460.41 448.30 o 7 9 0 16270.73 16154.51 395.47 o 9 9 0 2869.22 2826.89 226.63 o 11 9 0 21689.21 23010.15 474.02 o 13 9 0 8217.44 8227.13 204.96 o 15 9 0 2251.57 2165.13 71.33 o 17 9 0 11196.44 11584.08 371.99 o 19 9 0 367.97 303.37 46.95 o 0 10 0 7214.87 7229.44 295.25 o 2 10 0 8.55 31.60 18.96 o 4 10 0 9137.81 8603.95 538.57 o 6 10 0 19639.99 19877.12 711.48 o 8 10 0 5.05 46.95 16.25 o 10 10 0 15048.49 15724.73 343.10 o 12 10 0 17066.47 18117.39 394.56 o 14 10 0 893.41 858.65 42.44 o 16 10 0 5426.76 5591.60 225.72 o 18 10 0 5303.55 5349.62 303.37 o 1 11 0 9045.67 9652.80 262.74 o 3 11 0 2245.46 2283.41 90.29 o 5 11 0 20288.86 20916.35 530.00 o 7 11 0 6471.86 6536.92 208.57 o 9 11 0 5486.79 5670.15 176.06 o 11 11 0 12849.25 13220.11 325.94 o 13 11 0 3691.48 3805.68 136.34 o 15 11 0 524.18 439.71 50.56 o 17 11 0 5139.37 4480.14 293.44 o 0 12 0 6996.86 7244.79 278.09 o 2 12 0 916.92 894.76 55.98 o 4 12 0 2958.94 3034.61 119.18 o 6 12 0 3013.50 2966.90 120.99 o 8 12 0 143.56 186.00 49.66 o 10 12 0 1935.41 1990.87 97.51 o 12 12 0 9.97 21.67 35.21 o 1 13 0 1583.14 1430.18 81.26 o 3 13 0 362.04 330.46 69.52 o 5 13 0 5.63 12.64 34.31 o 9 13 0 29.89 24.38 37.02 o 11 13 0 458.01 366.57 74.04 o -27 1 1 2016.23 1784.11 164.33 o -25 1 1 5439.51 5569.21 279.44 o -23 1 1 4.35 15.90 28.44 o -21 1 1 2432.42 2535.61 175.16 o -19 1 1 41.65 24.27 19.86 o -17 1 1 7506.52 7523.61 163.87 o -15 1 1 8915.49 9061.78 128.09 o -13 1 1 3776.55 3999.54 62.88 o -11 1 1 5792.56 5860.19 83.98 o -9 1 1 17416.37 17883.35 237.80 o -7 1 1 36848.67 35911.15 578.08 o -5 1 1 4786.24 4669.17 57.12 o -3 1 1 48589.20 45116.51 1442.82 o 3 1 1 34528.54 31950.22 513.91 o 5 1 1 62327.59 61201.49 1394.96 o 9 1 1 12367.24 11471.86 219.40 o 11 1 1 13319.57 14015.33 297.95 o 13 1 1 27379.20 27357.37 403.51 o 15 1 1 193.97 205.47 41.53 o 17 1 1 70.53 148.90 18.06 o 19 1 1 589.76 529.95 28.36 o 21 1 1 29.81 40.02 18.83 o 23 1 1 222.24 184.63 25.80 o 25 1 1 1212.00 1121.14 54.27 o -26 2 1 12331.42 12044.58 354.10 o -24 2 1 3412.72 3724.20 138.14 o -22 2 1 3241.72 3238.52 87.93 o -20 2 1 11276.36 11752.43 228.19 o -18 2 1 1442.45 1435.28 30.19 o -16 2 1 25975.81 26114.05 633.38 o -14 2 1 45910.36 45964.98 856.45 o -12 2 1 28.80 80.26 44.69 o -10 2 1 44335.14 44463.19 1092.50 o -8 2 1 83758.20 79727.89 2538.93 o -6 2 1 19615.30 19875.12 262.73 o -4 2 1 59532.74 54871.33 1739.87 o 0 2 1 271.37 368.02 9.93 o 2 2 1 53501.39 49895.51 1595.41 o 4 2 1 38561.42 36698.21 478.42 o 6 2 1 80092.02 76492.84 2402.59 o 8 2 1 110057.01 103236.57 2327.53 o 10 2 1 24049.87 24019.72 300.29 o 12 2 1 25947.77 25230.45 478.53 o 14 2 1 26768.05 28215.71 411.72 o 16 2 1 2698.10 2760.14 46.89 o 18 2 1 1758.65 1695.82 32.76 o 20 2 1 3994.09 3804.90 190.51 o 22 2 1 134.47 150.67 24.16 o 24 2 1 3484.52 3623.65 130.02 o 26 2 1 2998.43 2960.58 198.64 o -25 3 1 11766.68 11871.39 364.02 o -23 3 1 76.46 54.87 25.73 o -21 3 1 10329.62 10741.35 316.91 o -19 3 1 10373.13 10351.39 780.10 o -17 3 1 2922.26 3034.26 91.64 o -15 3 1 37715.59 38176.89 881.22 o -13 3 1 27470.36 27313.88 445.28 o -11 3 1 17423.80 17928.14 244.16 o -9 3 1 42442.37 41483.80 545.58 o -7 3 1 27377.26 27255.88 360.70 o -5 3 1 30934.15 29382.57 389.18 o -1 3 1 7121.43 6954.60 99.28 o 1 3 1 24235.17 23177.62 307.73 o 3 3 1 52005.43 48966.15 703.49 o 5 3 1 627.09 652.45 13.36 o 7 3 1 60907.16 58105.10 914.86 o 9 3 1 50407.40 49142.74 909.40 o 11 3 1 1058.09 1178.29 19.74 o 13 3 1 38443.99 38294.76 566.38 o 15 3 1 13836.66 14256.50 223.54 o 17 3 1 92.90 74.55 20.77 o 19 3 1 22039.33 22188.92 400.94 o 21 3 1 6087.30 6558.64 288.92 o 23 3 1 2587.54 2798.58 234.75 o 25 3 1 8468.88 8336.38 443.32 o -24 4 1 2676.63 2564.66 123.24 o -22 4 1 10.20 13.21 21.02 o -20 4 1 9088.35 8998.18 182.30 o -18 4 1 16274.14 16388.09 646.47 o -16 4 1 94.51 278.99 25.28 o -14 4 1 45338.61 45834.30 1045.55 o -12 4 1 10324.45 10567.46 140.18 o -10 4 1 19203.13 19363.96 242.44 o -8 4 1 26094.11 25894.26 317.91 o -6 4 1 3818.25 3317.11 52.74 o -2 4 1 23887.54 23809.22 317.35 o 0 4 1 12903.77 12701.87 159.22 o 2 4 1 27848.67 27939.86 346.96 o 4 4 1 4883.67 4810.44 72.36 o 6 4 1 1616.07 1948.37 33.41 o 8 4 1 3120.66 3014.70 45.07 o 10 4 1 7352.66 7317.42 109.05 o 12 4 1 1112.27 1081.78 40.18 o 14 4 1 4141.20 4362.99 66.30 o 16 4 1 1421.00 1439.06 38.14 o 18 4 1 4093.70 4306.60 91.61 o 20 4 1 17469.04 18686.68 798.15 o 22 4 1 1005.18 916.35 50.03 o 24 4 1 2060.77 2201.11 116.48 o -23 5 1 328.83 252.70 49.21 o -21 5 1 1622.86 1674.36 65.95 o -19 5 1 1697.04 1612.32 53.46 o -17 5 1 1815.48 1778.69 39.73 o -15 5 1 1728.36 1794.04 47.85 o -13 5 1 397.97 364.77 16.25 o -11 5 1 1645.78 2051.69 111.51 o -9 5 1 540.30 675.89 103.38 o -7 5 1 13677.74 13924.11 194.44 o -5 5 1 26469.97 26300.89 350.92 o -3 5 1 5838.01 5931.44 155.30 o -1 5 1 2555.40 2886.93 45.95 o 1 5 1 337.76 478.34 14.69 o 3 5 1 218.99 210.02 17.61 o 5 5 1 2291.76 2126.74 37.06 o 7 5 1 9537.05 9403.80 137.26 o 9 5 1 19.29 46.70 6.66 o 11 5 1 160.92 169.27 9.24 o 13 5 1 2.40 40.63 7.22 o 15 5 1 218.13 246.49 9.93 o 17 5 1 2435.88 2467.10 64.93 o 19 5 1 9075.78 9452.84 753.46 o 21 5 1 1772.41 1867.56 92.41 o 23 5 1 1355.66 1368.79 246.49 o -22 6 1 22.74 100.46 40.18 o -20 6 1 3601.29 3687.69 117.72 o -18 6 1 48.17 85.77 25.28 o -16 6 1 5233.75 5242.18 105.64 o -14 6 1 7265.87 7284.52 131.82 o -12 6 1 66.09 123.70 11.74 o -10 6 1 17438.65 17510.50 543.54 o -8 6 1 23064.08 22720.62 482.14 o -6 6 1 223.75 261.83 25.73 o -4 6 1 3347.05 3204.22 49.49 o -2 6 1 3418.89 3417.98 52.22 o 0 6 1 1077.95 969.06 22.02 o 2 6 1 5215.59 5211.47 130.47 o 4 6 1 3013.99 3225.90 53.52 o 6 6 1 5833.54 5728.61 227.08 o 8 6 1 8570.75 8832.54 147.02 o 10 6 1 3943.52 4025.99 83.97 o 12 6 1 1048.43 1102.43 27.09 o 14 6 1 10349.68 10384.14 199.54 o 16 6 1 3688.35 3681.99 79.45 o 18 6 1 421.14 451.03 30.23 o 20 6 1 550.86 551.67 82.16 o 22 6 1 33.79 40.31 37.66 o -21 7 1 6597.16 6709.38 352.13 o -19 7 1 16007.93 16588.80 450.54 o -17 7 1 296.67 441.51 37.02 o -15 7 1 12373.29 12760.54 281.70 o -13 7 1 16724.17 17098.93 308.79 o -11 7 1 5278.74 5160.92 106.54 o -9 7 1 33336.32 33759.05 637.44 o -7 7 1 5161.78 5399.78 85.29 o -5 7 1 21219.36 21240.17 725.92 o -3 7 1 27070.27 27502.99 633.38 o -1 7 1 941.22 1047.45 32.50 o 1 7 1 13340.40 13700.93 207.66 o 3 7 1 21844.03 22213.42 339.49 o 5 7 1 3657.25 3642.43 57.73 o 7 7 1 4797.63 5010.37 80.26 o 9 7 1 9826.21 10105.14 213.08 o 11 7 1 4309.40 4264.35 91.19 o 13 7 1 13089.13 13165.04 272.67 o 15 7 1 16681.65 17230.75 364.77 o 17 7 1 14.27 -15.35 23.48 o 21 7 1 6611.76 6190.21 378.31 o -20 8 1 23843.04 24879.13 1095.21 o -18 8 1 8423.12 9101.13 265.45 o -16 8 1 4188.29 4439.51 120.99 o -14 8 1 22537.35 23281.02 505.62 o -12 8 1 609.24 685.29 26.18 o -10 8 1 26651.70 27165.25 532.71 o -8 8 1 10820.67 10737.17 195.93 o -6 8 1 20003.23 20133.32 317.14 o -4 8 1 62636.24 61415.48 1147.57 o -2 8 1 7365.82 7416.06 139.66 o 0 8 1 15431.79 15341.38 274.31 o 2 8 1 37386.43 36559.60 703.19 o 4 8 1 12598.73 12645.55 231.84 o 6 8 1 4843.65 4925.55 88.64 o 8 8 1 9053.85 9110.53 155.91 o 10 8 1 1522.28 1529.59 99.77 o 12 8 1 11489.36 11964.20 263.64 o 14 8 1 15994.18 16168.95 358.45 o 16 8 1 205.13 145.37 33.41 o 18 8 1 20087.16 19926.78 587.78 o 20 8 1 13337.18 12105.05 674.46 o -19 9 1 7173.81 7036.22 262.74 o -17 9 1 32.30 -4.51 32.50 o -15 9 1 2905.55 2936.20 90.29 o -13 9 1 5880.94 6250.71 199.54 o -11 9 1 57.64 76.75 21.67 o -9 9 1 7005.75 7193.57 520.97 o -7 9 1 4551.32 4667.86 115.57 o -5 9 1 9844.77 10031.85 192.93 o -3 9 1 36724.12 36279.13 712.38 o -1 9 1 6042.64 5901.55 120.42 o 1 9 1 14113.22 13905.64 295.09 o 3 9 1 33420.26 32406.71 635.37 o 5 9 1 768.09 695.09 58.69 o 7 9 1 4728.87 5160.28 150.78 o 9 9 1 1043.79 969.57 33.05 o 11 9 1 527.61 620.29 31.60 o 13 9 1 2963.04 3044.55 87.58 o 15 9 1 45.60 59.59 25.28 o 17 9 1 1767.13 1855.44 92.09 o 19 9 1 4012.72 3594.41 254.61 o -18 10 1 16.85 18.06 46.95 o -16 10 1 321.87 393.66 46.95 o -14 10 1 14.80 39.73 20.77 o -12 10 1 32.60 81.26 25.28 o -10 10 1 52.49 105.64 22.57 o -8 10 1 60.48 67.72 18.06 o -6 10 1 308.46 351.22 31.60 o -4 10 1 262.77 260.94 30.70 o -2 10 1 1394.68 1483.45 59.59 o 0 10 1 1329.49 1459.07 85.77 o 2 10 1 2214.76 2267.04 201.34 o 4 10 1 2427.83 2385.19 222.11 o 6 10 1 535.17 584.17 38.82 o 8 10 1 2414.60 2470.31 88.48 o 10 10 1 144.56 150.78 26.18 o 12 10 1 887.70 962.48 45.14 o 14 10 1 513.61 483.95 45.14 o 16 10 1 488.69 507.42 55.98 o 18 10 1 218.88 85.77 57.78 o -17 11 1 66.70 86.68 56.88 o -15 11 1 613.02 507.42 52.37 o -13 11 1 1982.55 1952.05 80.36 o -11 11 1 988.00 1064.51 49.66 o -9 11 1 1988.36 1839.19 82.16 o -7 11 1 114.73 91.19 22.57 o -5 11 1 5766.99 5671.96 186.90 o -3 11 1 4848.19 5090.49 169.74 o -1 11 1 9.39 31.60 21.67 o 1 11 1 4290.66 4462.08 140.85 o 3 11 1 2514.14 2642.76 96.61 o 5 11 1 2110.04 2010.74 79.45 o 7 11 1 13.49 58.69 27.99 o 9 11 1 126.52 162.52 25.28 o 11 11 1 17.15 97.51 31.60 o 13 11 1 1208.87 1152.09 76.75 o 15 11 1 267.19 286.22 54.17 o 17 11 1 494.99 495.69 84.87 o -12 12 1 126.46 176.97 37.92 o -10 12 1 1921.43 1843.70 98.42 o -8 12 1 940.70 1000.40 68.62 o -6 12 1 516.47 525.48 63.20 o -4 12 1 7155.07 6963.99 235.65 o -2 12 1 9316.84 8966.60 295.25 o 0 12 1 227.02 349.42 42.44 o 2 12 1 11175.85 11444.13 332.26 o 4 12 1 15113.33 15677.78 446.93 o 6 12 1 167.02 166.13 40.63 o 8 12 1 4821.87 4795.25 196.83 o 10 12 1 1548.30 1563.81 85.77 o 12 12 1 3120.86 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