#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232881.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_2232881_Fobs loop_ _publ_author_name 'Warad, Ismail' 'Boshaala, Ahmed' 'Al-Resayes, Saud I.' 'Al-Deyab, Salem S.' 'Rzaigui, Mohamed' _publ_section_title ; (2,9-Dimethyl-1,10-phenanthroline-\k^2^N,N')diiodidocadmium ; _journal_coeditor_code PK2353 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1650 _journal_volume 67 _journal_year 2011 _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 114.650 _cell_angle_gamma 90.000 _cell_length_a 15.6900 _cell_length_b 11.5805 _cell_length_c 9.8356 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.5981 _[local]_cod_data_source_file pk2353Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cad4 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 523.56 _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 2 0 0 48761.08 51735.68 664.92 o 4 0 0 55498.72 59449.77 685.90 o 6 0 0 49010.66 48810.52 167.03 o 8 0 0 66885.22 67171.52 358.68 o 10 0 0 527.52 512.52 24.97 o 12 0 0 959.41 1055.03 34.69 o 14 0 0 6690.90 6634.86 84.50 o 16 0 0 4255.07 4011.96 157.89 o 18 0 0 20.97 43.73 38.00 o 20 0 0 4.59 8.12 46.76 o 22 0 0 176.55 261.10 66.02 o 3 1 0 22843.24 24095.52 150.43 o 5 1 0 6106.84 7160.31 100.96 o 7 1 0 38673.81 38937.51 240.15 o 9 1 0 14538.07 15891.94 78.87 o 11 1 0 2185.99 2007.20 28.82 o 13 1 0 14.33 49.67 23.92 o 15 1 0 2354.11 2229.41 48.59 o 17 1 0 140.66 145.76 34.85 o 19 1 0 14.39 76.01 34.83 o 21 1 0 56.98 146.51 29.79 o 23 1 0 40.47 -49.14 49.14 o 0 2 0 1234.90 1413.19 14.86 o 2 2 0 11923.30 11920.80 94.49 o 4 2 0 51744.26 54025.95 280.14 o 6 2 0 7320.31 8075.38 67.70 o 8 2 0 23.29 80.88 14.68 o 10 2 0 5100.92 5043.01 40.59 o 12 2 0 6749.66 6720.44 51.41 o 14 2 0 725.60 712.40 27.20 o 16 2 0 101.19 128.81 25.23 o 18 2 0 406.14 396.21 29.96 o 20 2 0 276.74 244.21 31.61 o 22 2 0 32.74 43.29 32.98 o 1 3 0 24013.27 23042.82 91.09 o 3 3 0 975.33 1154.57 18.83 o 5 3 0 13890.15 14656.33 94.49 o 7 3 0 22569.57 22636.10 589.62 o 9 3 0 3804.72 3932.76 98.77 o 11 3 0 1192.45 1146.90 36.97 o 13 3 0 2483.40 2519.41 52.60 o 15 3 0 780.15 753.14 87.07 o 17 3 0 113.35 105.28 41.42 o 19 3 0 182.70 161.20 100.75 o 21 3 0 170.53 210.16 44.89 o 23 3 0 65.98 89.91 62.28 o 0 4 0 41960.56 39381.23 192.16 o 2 4 0 80.55 42.90 11.95 o 4 4 0 41132.66 40128.47 187.49 o 6 4 0 53.18 86.03 15.34 o 8 4 0 8859.44 8874.96 77.07 o 10 4 0 3579.47 3353.11 58.86 o 12 4 0 3980.18 4019.83 62.50 o 14 4 0 1225.84 1341.11 44.88 o 16 4 0 499.40 517.53 39.95 o 18 4 0 336.81 361.23 45.00 o 20 4 0 50.85 74.37 61.22 o 22 4 0 13.41 71.44 80.03 o 1 5 0 1770.87 1668.96 25.11 o 3 5 0 77344.12 70764.14 549.51 o 5 5 0 38952.16 38321.28 376.22 o 7 5 0 3845.96 3583.52 36.42 o 9 5 0 329.11 332.28 24.65 o 11 5 0 19188.65 18227.21 396.68 o 13 5 0 2993.43 2868.36 79.64 o 15 5 0 51.06 42.56 44.97 o 17 5 0 552.17 587.86 45.24 o 19 5 0 896.81 927.83 55.97 o 21 5 0 64.36 -21.98 61.58 o 23 5 0 3.37 -3.46 59.43 o 0 6 0 17701.35 16400.09 157.04 o 2 6 0 8833.25 8754.53 79.77 o 4 6 0 55012.71 51669.86 210.45 o 6 6 0 260.32 308.51 23.08 o 8 6 0 4966.97 4711.03 75.10 o 10 6 0 2666.72 2502.01 114.69 o 12 6 0 5824.81 5398.70 98.45 o 14 6 0 29.19 82.69 28.41 o 16 6 0 133.99 145.36 36.36 o 18 6 0 193.26 223.26 60.70 o 20 6 0 207.51 153.69 45.40 o 22 6 0 0.01 0.04 61.94 o 1 7 0 18607.33 18164.73 98.49 o 3 7 0 62.79 101.73 15.74 o 5 7 0 285.29 282.33 22.64 o 7 7 0 7520.39 7297.12 144.74 o 9 7 0 5619.25 5310.39 66.54 o 11 7 0 10.10 -12.31 40.50 o 13 7 0 0.21 -23.28 41.23 o 15 7 0 1107.47 1118.84 50.03 o 17 7 0 475.50 478.57 70.23 o 19 7 0 0.47 78.08 69.25 o 21 7 0 0.24 -59.63 59.63 o 0 8 0 9336.57 9448.40 102.85 o 2 8 0 11012.72 10632.11 80.16 o 4 8 0 5977.94 5741.87 60.54 o 6 8 0 1327.39 1316.68 37.10 o 8 8 0 3368.71 3243.11 131.52 o 10 8 0 4202.61 4054.87 65.38 o 12 8 0 380.42 341.55 34.37 o 14 8 0 44.38 -20.64 46.19 o 16 8 0 609.58 739.38 47.61 o 18 8 0 362.52 395.12 46.17 o 20 8 0 14.90 82.07 47.23 o 1 9 0 7385.94 6985.33 169.53 o 3 9 0 4772.93 4438.36 126.66 o 5 9 0 491.53 504.38 29.11 o 7 9 0 3092.72 3049.38 55.33 o 9 9 0 353.59 352.16 33.01 o 11 9 0 2247.76 2295.95 56.24 o 13 9 0 72.22 73.37 37.66 o 15 9 0 282.75 359.32 43.28 o 17 9 0 85.18 82.83 46.44 o 19 9 0 96.40 109.11 50.77 o 21 9 0 3.67 -47.94 63.37 o 0 10 0 9906.87 9995.80 124.68 o 2 10 0 828.68 750.68 34.50 o 4 10 0 527.82 507.50 30.58 o 6 10 0 4497.72 4356.57 106.21 o 8 10 0 9986.21 9758.55 145.33 o 10 10 0 343.49 266.25 51.03 o 12 10 0 2.58 35.37 36.93 o 14 10 0 1154.95 1289.31 55.87 o 16 10 0 533.07 520.94 49.67 o 18 10 0 2.73 -37.76 59.47 o 20 10 0 41.46 39.66 62.30 o 1 11 0 10403.13 9755.09 108.44 o 3 11 0 472.47 470.07 72.86 o 5 11 0 173.48 237.75 29.73 o 7 11 0 4716.64 4737.74 79.64 o 9 11 0 1530.41 1484.81 91.34 o 11 11 0 319.98 348.43 38.13 o 13 11 0 18.73 48.13 40.21 o 15 11 0 931.27 1016.26 58.53 o 17 11 0 120.23 143.66 42.03 o 19 11 0 21.75 21.50 61.10 o 0 12 0 367.33 399.31 46.69 o 2 12 0 185.28 198.87 32.13 o 4 12 0 2514.31 2440.71 75.43 o 6 12 0 435.03 436.07 38.54 o 8 12 0 296.69 279.85 36.23 o 10 12 0 15.32 116.81 31.85 o 12 12 0 836.29 864.70 51.34 o 14 12 0 64.38 44.14 88.06 o 16 12 0 85.23 113.81 84.70 o 18 12 0 4.22 17.85 48.80 o 1 13 0 1005.08 1139.58 45.57 o 3 13 0 1125.83 1019.57 75.03 o 5 13 0 1323.42 1019.95 49.61 o 7 13 0 629.85 651.55 43.51 o 9 13 0 66.26 41.85 41.96 o 11 13 0 203.40 202.69 40.50 o 13 13 0 729.16 797.36 55.87 o 15 13 0 287.93 393.25 48.76 o 17 13 0 13.83 91.75 78.85 o 0 14 0 466.55 625.00 58.92 o 2 14 0 6.15 74.56 38.35 o 4 14 0 0.36 -48.50 49.03 o 6 14 0 700.33 740.15 47.18 o 8 14 0 214.66 267.47 40.46 o 10 14 0 60.62 211.45 53.00 o 12 14 0 4.83 -22.58 56.17 o 14 14 0 71.98 169.03 108.64 o 16 14 0 9.42 -30.11 68.72 o 1 15 0 32.19 -28.05 50.44 o 3 15 0 1634.87 1854.89 64.16 o 5 15 0 806.55 788.07 53.19 o 7 15 0 0.13 55.99 42.89 o 9 15 0 140.76 160.41 42.73 o 11 15 0 513.40 453.38 54.86 o 13 15 0 23.16 22.73 62.90 o 15 15 0 20.13 44.66 53.54 o 0 16 0 8.69 80.89 51.69 o 2 16 0 229.06 322.73 83.58 o 4 16 0 886.15 1209.98 170.85 o 6 16 0 86.56 90.82 44.19 o 8 16 0 3.55 61.55 42.74 o 10 16 0 211.49 144.25 57.59 o 12 16 0 299.41 408.78 82.86 o 1 17 0 126.42 114.32 50.16 o 3 17 0 2.74 -0.35 57.56 o 5 17 0 14.55 -58.08 58.08 o 7 17 0 69.21 117.56 53.79 o 9 17 0 89.25 71.78 94.24 o 11 17 0 7.07 -66.51 66.51 o 0 18 0 126.80 40.25 95.62 o 2 18 0 122.01 10.23 67.27 o 4 18 0 57.57 131.88 88.71 o 6 18 0 39.17 133.90 97.92 o 8 18 0 146.19 142.33 47.82 o 1 19 0 40.47 67.00 68.06 o 3 19 0 47.16 143.74 52.86 o -23 1 1 102.48 126.51 35.37 o -21 1 1 21.13 -8.24 38.37 o -19 1 1 180.63 137.80 35.03 o -17 1 1 2467.64 2460.25 44.08 o -15 1 1 1551.88 1505.59 33.25 o -13 1 1 78.46 70.18 17.28 o -11 1 1 8976.97 9124.34 82.96 o -9 1 1 28058.91 27943.36 145.35 o -7 1 1 2086.73 1981.56 20.39 o -5 1 1 87.79 208.08 8.75 o -3 1 1 40240.04 43381.52 606.51 o -1 1 1 87738.77 77587.30 533.28 o 1 1 1 6619.48 7580.22 120.81 o 3 1 1 261.65 302.15 8.60 o 5 1 1 46440.43 46616.71 154.49 o 7 1 1 23137.22 24819.28 218.81 o 9 1 1 209.75 193.99 14.48 o 11 1 1 1085.39 964.05 23.97 o 13 1 1 6972.61 6669.00 59.92 o 15 1 1 1141.52 1113.99 31.96 o 17 1 1 73.08 48.49 28.83 o 19 1 1 244.22 228.48 30.65 o 21 1 1 134.61 128.44 37.86 o 23 1 1 22.49 13.14 43.11 o -24 2 1 74.10 100.96 39.85 o -22 2 1 6.07 4.97 40.20 o -20 2 1 5.04 -36.04 38.20 o -18 2 1 1143.78 1111.61 35.52 o -16 2 1 1967.34 1970.47 37.78 o -14 2 1 644.20 626.94 25.34 o -12 2 1 151.93 155.69 17.14 o -10 2 1 31311.29 30772.45 432.72 o -8 2 1 21289.83 20731.79 175.49 o -6 2 1 17403.90 17974.90 130.36 o -4 2 1 2631.54 3276.72 45.41 o -2 2 1 205193.11 158247.67 1802.74 o 0 2 1 10425.65 10999.39 142.53 o 2 2 1 46709.67 46483.84 439.74 o 4 2 1 21011.37 20408.20 141.03 o 6 2 1 77177.58 78061.84 467.91 o 8 2 1 139.87 236.47 17.72 o 10 2 1 2463.54 2627.96 31.97 o 12 2 1 5019.93 4809.36 73.30 o 14 2 1 3835.50 3814.57 49.04 o 16 2 1 23.85 48.80 29.29 o 18 2 1 7.08 68.12 31.93 o 20 2 1 298.27 397.84 34.50 o 22 2 1 93.72 143.92 34.19 o -23 3 1 7.02 48.49 67.34 o -21 3 1 288.34 280.30 59.32 o -19 3 1 82.78 150.50 54.71 o -17 3 1 316.87 404.02 84.77 o -15 3 1 1079.17 1042.99 42.59 o -13 3 1 12052.46 11818.32 154.28 o -11 3 1 1.24 -0.07 33.87 o -9 3 1 10977.57 10744.31 201.10 o -7 3 1 25123.99 25427.31 137.49 o -5 3 1 77982.20 74115.93 1491.15 o -3 3 1 24513.23 24874.92 104.00 o -1 3 1 36207.50 35446.03 533.07 o 1 3 1 97312.13 87877.38 1022.73 o 3 3 1 50188.14 51047.38 1520.42 o 5 3 1 23339.25 22230.62 639.21 o 7 3 1 2711.19 2966.19 44.72 o 9 3 1 23953.00 23093.51 311.51 o 11 3 1 3968.16 3961.65 58.82 o 13 3 1 1274.35 1194.61 43.75 o 15 3 1 113.93 122.96 33.62 o 17 3 1 1348.24 1356.75 57.80 o 19 3 1 72.69 68.30 39.06 o 21 3 1 5.99 11.75 61.95 o -22 4 1 262.62 334.63 75.36 o -20 4 1 342.44 254.11 47.70 o -18 4 1 91.51 107.85 48.47 o -16 4 1 141.61 176.09 109.89 o -14 4 1 2690.81 2657.51 104.23 o -12 4 1 3941.16 3819.91 131.52 o -10 4 1 49.50 76.38 21.67 o -8 4 1 3029.35 3233.25 42.19 o -6 4 1 79223.72 76698.66 235.75 o -4 4 1 47780.18 46902.81 351.89 o -2 4 1 2179.06 2326.72 60.96 o 0 4 1 17455.98 16898.03 254.96 o 2 4 1 99873.84 90848.68 472.17 o 4 4 1 17000.30 17306.98 402.53 o 6 4 1 148.32 200.42 15.45 o 8 4 1 9064.15 8546.79 70.58 o 10 4 1 16179.27 15483.97 217.54 o 12 4 1 1662.30 1670.43 109.56 o 14 4 1 122.29 97.00 30.50 o 16 4 1 112.06 148.14 41.63 o 18 4 1 661.77 673.44 50.86 o 20 4 1 104.04 42.40 60.92 o 22 4 1 8.66 -36.24 64.18 o -23 5 1 0.82 46.42 48.55 o -21 5 1 23.17 -24.96 96.67 o -19 5 1 38.74 51.05 55.19 o -17 5 1 8.69 18.11 45.48 o -15 5 1 2396.60 2292.83 57.87 o -13 5 1 2135.66 1997.74 174.93 o -11 5 1 638.13 663.31 31.62 o -9 5 1 21.11 83.94 33.41 o -7 5 1 3652.87 3814.58 47.59 o -5 5 1 527.04 646.30 22.18 o -3 5 1 2812.27 3462.97 36.04 o -1 5 1 150.58 135.21 18.35 o 1 5 1 2894.08 3129.97 35.12 o 3 5 1 5850.18 6086.79 204.19 o 5 5 1 1068.58 1191.47 24.47 o 7 5 1 3343.47 3427.43 45.80 o 9 5 1 600.08 553.39 61.22 o 11 5 1 1051.30 999.88 38.13 o 13 5 1 2.48 -10.58 37.81 o 15 5 1 193.57 197.57 35.94 o 17 5 1 366.85 258.96 49.19 o 19 5 1 33.75 64.73 45.16 o 21 5 1 0.20 47.11 40.98 o -22 6 1 21.79 24.95 60.86 o -20 6 1 345.79 290.92 49.66 o -18 6 1 162.50 161.17 71.22 o -16 6 1 60.68 32.27 32.92 o -14 6 1 3458.82 3203.14 64.96 o -12 6 1 7234.50 6719.73 80.26 o -10 6 1 232.92 292.49 25.75 o -8 6 1 402.47 432.35 25.76 o -6 6 1 16860.98 15070.07 198.51 o -4 6 1 6552.79 5809.59 64.18 o -2 6 1 78.90 37.41 14.55 o 0 6 1 14117.47 13962.50 90.53 o 2 6 1 36035.57 33763.85 134.76 o 4 6 1 846.31 847.16 22.81 o 6 6 1 187.74 206.21 20.59 o 8 6 1 8495.51 8149.05 80.56 o 10 6 1 4410.28 4325.45 64.07 o 12 6 1 1.49 49.66 58.53 o 14 6 1 769.29 717.88 55.50 o 16 6 1 2116.23 2140.38 66.71 o 18 6 1 191.91 251.25 48.66 o 20 6 1 0.26 42.04 55.42 o -21 7 1 212.49 280.02 51.10 o -19 7 1 238.07 265.88 44.03 o -17 7 1 16.75 48.25 34.90 o -15 7 1 240.65 166.73 35.12 o -13 7 1 5197.58 5052.01 102.26 o -11 7 1 760.28 752.60 54.71 o -9 7 1 1619.29 1482.14 63.39 o -7 7 1 8698.15 8271.13 72.58 o -5 7 1 34416.81 30904.71 178.65 o -3 7 1 45.18 14.11 20.80 o -1 7 1 1690.45 1452.36 26.73 o 1 7 1 34851.64 32546.88 141.46 o 3 7 1 22526.15 21230.50 119.75 o 5 7 1 1927.71 1885.00 36.97 o 7 7 1 255.85 263.31 25.48 o 9 7 1 12713.55 12571.18 103.71 o 11 7 1 1349.60 1256.06 43.34 o 13 7 1 340.62 324.92 36.79 o 15 7 1 242.96 265.93 142.90 o 17 7 1 730.97 746.19 68.52 o 19 7 1 35.90 -60.72 60.72 o 21 7 1 0.12 -2.75 59.75 o -22 8 1 5.17 68.33 54.91 o -20 8 1 64.10 108.40 44.30 o -18 8 1 287.38 283.38 43.20 o -16 8 1 636.77 751.98 45.61 o -14 8 1 541.67 542.91 39.01 o -12 8 1 176.05 213.14 31.94 o -10 8 1 5909.73 5918.77 74.63 o -8 8 1 1416.23 1367.37 78.52 o -6 8 1 8868.86 8285.05 85.49 o -4 8 1 92.98 57.55 23.79 o -2 8 1 24915.56 23345.48 356.03 o 0 8 1 2789.81 2566.25 41.57 o 2 8 1 10016.77 9397.97 101.73 o 4 8 1 638.11 702.11 28.55 o 6 8 1 14285.70 13269.21 305.46 o 8 8 1 98.05 116.80 28.37 o 10 8 1 3368.44 3208.43 61.30 o 12 8 1 625.92 727.33 39.94 o 14 8 1 1262.51 1129.93 53.68 o 16 8 1 35.66 5.85 54.61 o 18 8 1 27.94 -13.59 58.60 o 20 8 1 46.94 39.49 64.31 o -21 9 1 15.08 71.47 50.34 o -19 9 1 397.18 326.78 47.87 o -17 9 1 857.69 883.82 55.01 o -15 9 1 29.59 28.59 58.66 o -13 9 1 1.89 -43.24 44.87 o -11 9 1 4421.03 4276.58 70.72 o -9 9 1 10517.58 10193.16 101.01 o -7 9 1 204.41 209.12 26.54 o -5 9 1 5.66 41.85 25.61 o -3 9 1 18034.47 17007.82 172.49 o -1 9 1 16494.68 15906.35 110.84 o 1 9 1 816.57 833.24 32.08 o 3 9 1 80.63 75.09 23.87 o 5 9 1 13335.15 12711.30 99.60 o 7 9 1 8961.79 8431.16 87.14 o 9 9 1 40.09 27.21 40.41 o 11 9 1 111.85 130.69 32.88 o 13 9 1 2243.29 2247.14 142.97 o 15 9 1 806.18 866.32 70.69 o 17 9 1 1.13 -35.65 54.98 o 19 9 1 17.83 38.04 65.89 o -20 10 1 16.90 5.26 58.59 o -18 10 1 153.13 251.10 44.40 o -16 10 1 3.85 80.33 41.85 o -14 10 1 34.33 -46.30 102.72 o -12 10 1 324.19 282.55 37.66 o -10 10 1 1126.42 1064.97 44.91 o -8 10 1 15.83 70.48 30.45 o -6 10 1 157.81 83.44 43.80 o -4 10 1 891.59 778.95 76.55 o -2 10 1 4706.85 4439.42 64.91 o 0 10 1 2168.56 1997.16 44.76 o 2 10 1 77.20 94.13 47.81 o 4 10 1 253.45 284.25 32.55 o 6 10 1 2047.86 1797.62 48.78 o 8 10 1 916.81 922.79 46.56 o 10 10 1 107.68 98.43 60.63 o 12 10 1 37.02 59.74 40.02 o 14 10 1 383.96 339.67 67.21 o 16 10 1 151.80 176.50 88.32 o 18 10 1 12.03 -73.30 73.46 o -19 11 1 0.04 -70.30 70.30 o -17 11 1 145.90 180.33 44.69 o -15 11 1 508.42 572.80 46.49 o -13 11 1 11.44 23.08 47.13 o -11 11 1 0.68 -36.92 89.17 o -9 11 1 1753.99 1783.28 75.76 o -7 11 1 1485.53 1322.04 60.96 o -5 11 1 62.34 73.69 27.09 o -3 11 1 2032.68 1971.26 53.14 o -1 11 1 3457.27 3318.34 58.92 o 1 11 1 399.55 388.84 61.49 o 3 11 1 1708.56 1524.67 55.96 o 5 11 1 3280.53 3138.48 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