#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181012 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209277.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_2209277_Fobs loop_ _publ_author_name 'Guo, Hong-Xu' 'Lin, Hai-Bin' 'Wang, Qing-Hua' _publ_section_title ; cis-Bis(2,2'-bipyridine)diiodocadmium(II) ; _journal_coeditor_code OM2015 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1239 _journal_page_last m1240 _journal_volume 62 _journal_year 2006 _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 109.642 _cell_angle_gamma 90.000 _cell_length_a 16.6260 _cell_length_b 15.7192 _cell_length_c 17.8778 _exptl_crystal_F_000 2544.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file om2015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1182.53 _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, -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 253987.69 263104.81 2546.34 o 4 0 0 394083.06 415657.41 1356.99 o 6 0 0 159469.02 164329.02 3903.33 o 8 0 0 288260.75 299025.63 8230.53 o 10 0 0 1232.92 1369.65 126.53 o 12 0 0 7189.86 7439.74 474.47 o 14 0 0 45213.71 47105.69 2011.77 o 16 0 0 36823.32 37951.52 2862.65 o 18 0 0 72.02 -66.43 91.73 o 20 0 0 14.50 72.75 189.79 o 3 1 0 17.11 28.47 47.45 o 5 1 0 514.23 559.88 85.41 o 7 1 0 2.39 34.79 104.38 o 9 1 0 26.43 60.10 98.06 o 11 1 0 412.49 313.15 148.67 o 13 1 0 175.15 129.69 139.18 o 15 1 0 2.71 -28.47 196.12 o 17 1 0 459.55 313.15 136.02 o 19 1 0 453.38 338.46 129.69 o 0 2 0 106561.67 105282.41 1556.27 o 2 2 0 227311.88 224077.84 3473.14 o 4 2 0 195089.92 204567.47 3925.47 o 6 2 0 34084.79 35806.90 1173.53 o 8 2 0 1006.83 1129.25 154.99 o 10 2 0 13449.69 12896.18 673.75 o 12 2 0 34620.23 36224.44 2252.17 o 14 2 0 8896.80 9008.66 591.51 o 16 2 0 1428.13 1489.85 85.41 o 18 2 0 3884.30 4573.92 521.92 o 20 2 0 2369.65 2372.37 449.17 o 1 3 0 114.83 110.71 31.63 o 3 3 0 2119.49 2018.09 28.47 o 5 3 0 44.88 139.18 79.08 o 7 3 0 3257.95 3394.06 208.77 o 9 3 0 11.64 28.47 88.57 o 11 3 0 903.65 914.15 142.34 o 13 3 0 115.96 167.65 189.79 o 15 3 0 1202.31 1075.47 145.51 o 17 3 0 176.08 186.63 148.67 o 19 3 0 45.19 15.82 218.26 o 0 4 0 118368.38 131169.66 876.19 o 2 4 0 12493.89 12902.50 287.85 o 4 4 0 273562.75 281267.66 9084.58 o 6 4 0 4806.49 4912.38 164.48 o 8 4 0 24305.45 23401.01 1606.88 o 10 4 0 32659.58 32817.72 1945.34 o 12 4 0 47557.58 49829.16 2913.26 o 14 4 0 475.99 509.27 113.87 o 16 4 0 152.49 262.54 123.36 o 18 4 0 6121.98 5855.00 812.93 o 1 5 0 1463.10 1606.88 117.04 o 3 5 0 243.77 211.93 60.10 o 5 5 0 1334.92 654.77 506.10 o 7 5 0 55.57 72.75 41.12 o 9 5 0 282.96 202.44 107.55 o 11 5 0 23.27 50.61 154.99 o 13 5 0 9.31 25.31 199.28 o 15 5 0 15.75 -25.31 158.16 o 17 5 0 47.93 -22.14 177.14 o 19 5 0 23.82 28.47 189.79 o 0 6 0 201690.19 209916.38 2128.80 o 2 6 0 9286.00 10277.09 129.69 o 4 6 0 192427.20 206898.73 2049.72 o 6 6 0 3230.71 2628.58 136.02 o 8 6 0 83682.93 80350.44 3615.48 o 10 6 0 704.31 683.24 268.87 o 12 6 0 31590.01 33102.41 2008.60 o 14 6 0 1083.64 1024.86 332.13 o 16 6 0 10793.95 10147.40 964.76 o 18 6 0 222.59 281.52 237.24 o 1 7 0 31.23 44.28 63.26 o 3 7 0 118.56 256.22 91.73 o 5 7 0 311.17 294.17 94.89 o 7 7 0 822.06 917.31 199.28 o 9 7 0 1026.87 771.81 246.73 o 11 7 0 91.47 25.31 173.97 o 13 7 0 39.27 0.00 37.96 o 15 7 0 249.03 139.18 230.91 o 19 7 0 154.68 313.15 256.22 o 0 8 0 16750.85 18501.29 199.28 o 2 8 0 16374.75 16274.43 370.09 o 4 8 0 11499.17 12023.15 572.53 o 6 8 0 226.81 351.11 139.18 o 8 8 0 8781.33 9097.23 379.58 o 12 8 0 2596.36 2657.05 661.10 o 14 8 0 276.33 237.24 56.94 o 16 8 0 1527.66 1100.78 303.66 o 18 8 0 835.61 1306.38 249.89 o 1 9 0 62.24 56.94 47.45 o 3 9 0 232.76 243.56 123.36 o 5 9 0 436.00 306.83 113.87 o 7 9 0 14.50 15.82 227.75 o 9 9 0 2227.58 2802.55 167.65 o 11 9 0 464.91 294.17 167.65 o 15 9 0 4.17 901.50 275.19 o 17 9 0 3.66 -82.24 256.22 o 0 10 0 156476.05 159131.94 2065.54 o 2 10 0 8911.54 9593.85 243.56 o 4 10 0 22937.84 22448.90 727.53 o 6 10 0 44359.58 44375.88 1995.95 o 8 10 0 155268.20 169927.80 5453.28 o 10 10 0 3485.27 3561.71 170.81 o 12 10 0 4139.98 4662.49 357.44 o 1 11 0 964.46 952.11 82.24 o 3 11 0 396.37 534.57 173.97 o 5 11 0 1446.15 1192.51 237.24 o 7 11 0 219.79 246.73 94.89 o 9 11 0 51.47 132.85 101.22 o 11 11 0 297.68 360.60 227.75 o 0 12 0 1748.93 2062.38 151.83 o 2 12 0 10714.76 10707.28 240.40 o 4 12 0 67645.21 70443.44 3014.49 o 6 12 0 29242.13 30511.78 1591.07 o 8 12 0 901.31 601.00 129.69 o 10 12 0 3649.93 4944.01 237.24 o 14 12 0 3982.54 3944.45 306.83 o 1 13 0 21.64 -18.98 85.41 o 3 13 0 1.17 142.34 224.58 o 5 13 0 57.80 259.38 148.67 o 7 13 0 66.74 28.47 98.06 o 9 13 0 56.99 -218.26 218.26 o 11 13 0 6.88 256.22 246.73 o 0 14 0 56.37 211.93 75.92 o 2 14 0 9973.11 10093.62 547.23 o 4 14 0 24565.38 23325.10 461.82 o 6 14 0 1220.43 1179.86 173.97 o 8 14 0 752.66 676.91 227.75 o 14 14 0 21.83 28.47 278.36 o 1 15 0 349.24 328.97 66.43 o 3 15 0 412.16 487.13 113.87 o 5 15 0 199.66 234.07 167.65 o 7 15 0 61.99 0.00 66.43 o 0 16 0 22256.27 22901.23 882.52 o 2 16 0 629.85 645.28 202.44 o 4 16 0 6697.99 6993.73 686.40 o 6 16 0 3180.00 2894.29 88.57 o 8 16 0 18303.63 18434.86 253.05 o 1 17 0 74.79 309.99 142.34 o 3 17 0 33.93 6.33 53.77 o 5 17 0 186.41 91.73 136.02 o 0 18 0 960.30 1394.95 69.59 o 2 18 0 137.31 164.48 91.73 o 4 18 0 407.79 790.79 186.63 o 6 18 0 368.00 458.66 224.58 o 8 18 0 289.62 3232.74 303.66 o 1 19 0 45.80 82.24 104.38 o 3 19 0 46.01 123.36 205.60 o 5 19 0 4.06 230.91 151.83 o 0 20 0 3448.06 2565.32 82.24 o 2 20 0 256.07 294.17 148.67 o -19 1 1 518.49 765.48 101.22 o -17 1 1 1228.21 1347.50 98.06 o -15 1 1 9664.29 11387.35 619.98 o -13 1 1 589.99 686.40 158.16 o -11 1 1 17778.18 19076.98 974.25 o -9 1 1 30254.92 32030.10 1056.49 o -7 1 1 99603.84 104317.66 2657.05 o -5 1 1 35306.57 36464.84 316.32 o -3 1 1 30232.58 31735.92 363.76 o 1 1 1 38521.18 37859.79 1727.08 o 3 1 1 39895.39 39460.35 1075.47 o 5 1 1 35423.92 37116.45 1059.66 o 7 1 1 100427.48 104431.52 3833.74 o 9 1 1 43780.98 45520.95 2372.37 o 11 1 1 17991.71 18475.98 1141.90 o 13 1 1 2011.29 1733.41 164.48 o 15 1 1 9495.53 9698.23 793.95 o 17 1 1 1299.91 986.90 126.53 o 19 1 1 703.58 585.18 205.60 o -20 2 1 367.31 395.39 199.28 o -18 2 1 325.72 452.33 123.36 o -16 2 1 9564.30 9125.70 534.57 o -14 2 1 8463.67 9141.51 521.92 o -12 2 1 18556.52 17821.21 1271.59 o -10 2 1 715.33 727.53 151.83 o -8 2 1 155341.97 168365.20 4162.71 o -6 2 1 26418.72 26693.86 702.22 o -4 2 1 81892.02 88913.09 648.45 o -2 2 1 706.14 528.25 161.32 o 0 2 1 104274.94 111475.88 1239.96 o 2 2 1 2444.82 2514.71 202.44 o 4 2 1 53556.62 54070.95 1565.76 o 6 2 1 32806.08 32194.58 1065.98 o 8 2 1 143526.78 152647.47 6636.30 o 10 2 1 1680.22 1739.73 145.51 o 12 2 1 5011.02 5687.35 401.72 o 14 2 1 4571.60 4444.23 531.41 o 16 2 1 8791.81 9293.35 850.89 o 18 2 1 339.11 256.22 88.57 o -19 3 1 569.41 117.04 401.72 o -17 3 1 1268.62 1394.95 227.75 o -15 3 1 4875.80 5333.08 607.33 o -13 3 1 5091.39 5548.17 278.36 o -11 3 1 2658.72 2666.54 316.32 o -9 3 1 13074.96 14186.74 654.77 o -7 3 1 50030.16 54086.77 1277.91 o -5 3 1 13698.29 13275.76 154.99 o -3 3 1 8525.80 9359.77 75.92 o -1 3 1 15607.34 15192.63 218.26 o 1 3 1 46660.27 46498.36 705.38 o 3 3 1 1586.22 1723.92 192.95 o 5 3 1 15261.18 15853.73 724.36 o 7 3 1 57385.59 58546.81 2625.42 o 9 3 1 16814.92 17685.19 803.44 o 11 3 1 399.51 483.96 354.27 o 13 3 1 1935.60 2008.60 145.51 o 15 3 1 4704.29 4887.07 455.49 o 17 3 1 1079.96 831.91 221.42 o 19 3 1 127.59 -79.08 211.93 o -20 4 1 2267.20 1704.94 547.23 o -18 4 1 2282.50 2524.20 382.74 o -16 4 1 401.14 319.48 123.36 o -14 4 1 13.06 12.65 148.67 o -12 4 1 34484.00 36439.53 1765.04 o -10 4 1 21484.59 22597.57 1094.45 o -8 4 1 9241.30 9423.04 243.56 o -6 4 1 11444.17 11656.22 237.24 o -4 4 1 138240.20 144641.53 1132.41 o -2 4 1 8701.43 8091.35 120.20 o 0 4 1 9699.61 10311.88 151.83 o 2 4 1 17420.97 16514.83 392.23 o 4 4 1 193365.23 194834.47 6155.50 o 6 4 1 41438.64 41816.89 2514.71 o 8 4 1 81.16 104.38 63.26 o 10 4 1 15842.75 16154.23 1246.28 o 12 4 1 28385.96 29366.72 2388.18 o 14 4 1 4018.59 3628.14 490.29 o 16 4 1 679.77 512.43 268.87 o 18 4 1 2115.75 2106.66 196.12 o -19 5 1 7035.89 6728.03 1360.16 o -17 5 1 2144.10 1957.99 373.25 o -15 5 1 37.64 139.18 66.43 o -13 5 1 11249.34 11207.05 838.24 o -11 5 1 63711.13 65657.59 3507.94 o -9 5 1 2494.03 2090.84 158.16 o -7 5 1 9822.66 8524.70 455.49 o -5 5 1 107946.65 110466.83 1480.36 o -3 5 1 225761.38 229698.73 3947.62 o -1 5 1 5333.94 5832.86 208.77 o 1 5 1 17525.38 19080.14 357.44 o 3 5 1 233255.91 245248.81 3995.06 o 5 5 1 180466.69 187144.84 5408.99 o 7 5 1 9848.65 8844.18 544.06 o 9 5 1 4.35 -186.63 196.12 o 11 5 1 66642.40 69965.80 4504.33 o 13 5 1 10796.10 10188.52 629.47 o 15 5 1 1956.45 1670.15 433.35 o 17 5 1 550.36 645.28 205.60 o 19 5 1 4927.65 4020.37 863.54 o -18 6 1 3331.10 2514.71 104.38 o -16 6 1 459.96 379.58 129.69 o -14 6 1 306.21 281.52 91.73 o -12 6 1 10096.79 10346.68 768.65 o -10 6 1 14286.80 13614.21 332.13 o -8 6 1 555.36 458.66 401.72 o -6 6 1 6455.23 6902.00 227.75 o -4 6 1 88663.45 89267.36 793.95 o -2 6 1 55149.42 56285.16 597.84 o 0 6 1 150.58 370.09 145.51 o 2 6 1 48231.07 48029.33 1084.96 o 4 6 1 89203.83 92307.16 2865.82 o 6 6 1 10304.29 10675.64 582.02 o 8 6 1 8513.27 8005.94 651.61 o 10 6 1 26412.68 25944.19 1739.73 o 12 6 1 10397.01 9729.86 1179.86 o 14 6 1 1281.99 1239.96 170.81 o 16 6 1 2535.40 2030.74 487.13 o 18 6 1 3655.21 3697.73 395.39 o -17 7 1 6797.59 8303.28 294.17 o -15 7 1 10674.42 9796.29 186.63 o -13 7 1 1015.64 1081.80 63.26 o -11 7 1 2.19 139.18 411.21 o -9 7 1 34080.57 36148.52 1651.17 o -7 7 1 58463.16 60485.83 1685.96 o -5 7 1 2.01 72.75 82.24 o -3 7 1 7953.33 9081.41 186.63 o -1 7 1 155790.27 169443.83 1524.64 o 1 7 1 84833.78 88384.85 866.70 o 3 7 1 64.37 234.07 227.75 o 5 7 1 727.68 654.77 129.69 o 7 7 1 58696.75 60558.59 2596.95 o 9 7 1 27472.97 27788.31 2549.50 o 11 7 1 0.83 50.61 205.60 o 13 7 1 409.02 370.09 164.48 o 15 7 1 4967.14 4463.21 673.75 o 17 7 1 2440.30 2558.99 306.83 o -18 8 1 77.49 265.70 237.24 o -16 8 1 8113.31 9878.53 253.05 o -14 8 1 10261.01 8281.14 1796.67 o -12 8 1 4624.02 4880.75 218.26 o -10 8 1 198.17 262.54 151.83 o -8 8 1 89032.46 93648.33 3928.64 o -6 8 1 26753.30 25245.13 1062.82 o -4 8 1 34251.40 34212.67 686.40 o -2 8 1 17370.18 18659.45 211.93 o 0 8 1 263310.19 283940.50 2808.88 o 2 8 1 16262.56 17413.16 272.03 o 4 8 1 25023.05 25827.15 822.42 o 6 8 1 23984.31 23480.09 667.43 o 8 8 1 68066.99 28.47 27696.57 o 10 8 1 526.22 566.20 79.08 o 12 8 1 325.77 306.83 120.20 o 14 8 1 6256.53 5339.40 1059.66 o 16 8 1 6357.94 7136.07 765.48 o 18 8 1 294.42 755.99 347.95 o -17 9 1 147.33 2188.90 366.93 o -11 9 1 6.64 240.40 132.85 o -9 9 1 6973.99 8164.10 483.96 o -7 9 1 43882.00 46798.86 1825.14 o -5 9 1 2072.92 2340.73 72.75 o -3 9 1 2941.72 2944.90 79.08 o -1 9 1 67341.77 69595.71 1154.55 o 1 9 1 78631.38 82741.77 1562.60 o 3 9 1 1273.39 1154.55 189.79 o 5 9 1 1.51 47.45 94.89 o 7 9 1 25118.13 24498.63 1394.95 o 9 9 1 3981.81 4355.66 306.83 o 11 9 1 992.65 667.43 154.99 o 13 9 1 1919.79 2106.66 243.56 o 15 9 1 7257.62 8186.24 743.34 o 17 9 1 255.73 224.58 268.87 o -16 10 1 26.04 651.61 256.22 o -14 10 1 858.00 1107.10 189.79 o -10 10 1 3493.78 3779.97 199.28 o -8 10 1 123.46 1072.31 268.87 o -6 10 1 1368.53 1565.76 221.42 o -4 10 1 12416.24 12674.76 167.65 o -2 10 1 15584.09 16075.15 338.46 o 0 10 1 410.74 664.26 94.89 o 2 10 1 40.73 227.75 107.55 o 4 10 1 17572.00 18175.48 642.12 o 6 10 1 6175.72 6361.10 360.60 o 8 10 1 2238.61 2669.70 417.54 o 10 10 1 188.23 455.49 199.28 o 12 10 1 6655.20 8233.69 208.77 o 14 10 1 2581.98 2163.60 205.60 o 16 10 1 25.80 164.48 420.70 o -13 11 1 2803.33 3409.88 430.19 o -11 11 1 16019.54 18615.16 272.03 o -9 11 1 47.69 376.42 139.18 o -7 11 1 9367.73 9144.68 936.29 o -5 11 1 18651.78 19722.26 737.01 o -3 11 1 44052.40 44062.73 1739.73 o -1 11 1 11079.65 11061.55 208.77 o 1 11 1 16152.55 16590.74 439.68 o 3 11 1 35747.59 35664.56 1145.06 o 5 11 1 19757.53 19042.19 1065.98 o 7 11 1 18489.86 18779.64 863.54 o 9 11 1 4288.93 5095.84 211.93 o 15 11 1 1442.44 1271.59 344.78 o -16 12 1 778.74 1265.26 275.19 o -10 12 1 2936.72 2793.06 145.51 o -8 12 1 3971.82 4308.22 202.44 o -6 12 1 533.63 379.58 196.12 o -4 12 1 18669.57 18811.28 812.93 o -2 12 1 275.37 265.70 50.61 o 0 12 1 23355.54 23246.02 578.86 o 2 12 1 315.79 382.74 75.92 o 4 12 1 10400.33 10321.37 487.13 o 6 12 1 2813.98 3115.71 294.17 o 8 12 1 4192.33 3906.50 246.73 o 12 12 1 1191.20 4450.56 303.66 o -13 13 1 2595.14 3204.27 284.68 o -9 13 1 2191.69 2271.14 211.93 o -7 13 1 518.39 525.08 94.89 o -5 13 1 6383.42 6038.46 430.19 o -3 13 1 0.24 205.60 316.32 o -1 13 1 122.33 113.87 126.53 o 1 13 1 1362.58 1341.18 79.08 o 3 13 1 325.27 657.94 139.18 o 5 13 1 384.70 474.47 170.81 o 7 13 1 289.59 313.15 47.45 o 9 13 1 14.45 294.17 211.93 o 11 13 1 80.15 180.30 262.54 o 15 13 1 284.37 689.57 335.29 o -8 14 1 3451.59 3520.59 145.51 o -6 14 1 33.58 79.08 148.67 o -4 14 1 18223.84 17995.18 642.12 o -2 14 1 3936.76 3767.32 224.58 o 0 14 1 4874.43 5216.04 170.81 o 2 14 1 390.79 461.82 170.81 o 4 14 1 17058.06 17030.42 515.59 o 6 14 1 1177.02 1315.87 69.59 o 8 14 1 2038.40 1736.57 357.44 o 10 14 1 694.31 1034.35 268.87 o 12 14 1 5864.38 7332.19 303.66 o -7 15 1 922.74 708.55 60.10 o -5 15 1 8141.26 7651.67 746.50 o -3 15 1 20146.61 20639.58 999.56 o -1 15 1 100.15 123.36 91.73 o 1 15 1 595.20 585.18 142.34 o 3 15 1 11297.91 10577.59 215.09 o 5 15 1 3753.48 3460.49 240.40 o 7 15 1 1327.21 933.13 325.80 o 9 15 1 127.74 -53.77 253.05 o -6 16 1 757.19 819.26 110.71 o -4 16 1 4307.95 3428.86 240.40 o -2 16 1 1593.75 1391.79 110.71 o 0 16 1 1372.40 1654.33 167.65 o 2 16 1 7280.90 7382.80 534.57 o 4 16 1 1826.93 1578.41 281.52 o 6 16 1 6.27 170.81 148.67 o -7 17 1 5507.13 6512.93 246.73 o -3 17 1 558.98 449.17 120.20 o -1 17 1 11281.82 11852.34 752.83 o 1 17 1 6978.77 7275.25 638.96 o 3 17 1 81.63 25.31 91.73 o 7 17 1 2949.71 2850.00 183.46 o -4 18 1 146.53 -82.24 192.95 o -2 18 1 1712.68 1572.09 284.68 o 0 18 1 11975.82 11570.82 556.72 o 2 18 1 2010.26 1954.83 237.24 o 4 18 1 86.84 262.54 129.69 o -7 19 1 3100.37 3501.61 192.95 o -1 19 1 1890.72 1606.88 136.02 o 1 19 1 3841.84 3248.56 117.04 o 3 19 1 533.21 661.10 82.24 o 5 19 1 868.99 1233.63 221.42 o 7 19 1 2428.34 2910.10 278.36 o 2 20 1 194.18 196.12 120.20 o -18 0 2 1074.26 828.75 123.36 o -16 0 2 63.08 278.36 75.92 o -14 0 2 0.29 132.85 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