#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217500.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_2217500_Fobs loop_ _publ_author_name 'Li, Chunyuan' 'Chen, Min' 'Shao, Changlun' _publ_section_title ; trans-Tetraaquabis(nicotinamide-\kN)cadmium(II) biphenyl-4,4'-disulfonate ; _journal_coeditor_code FJ2097 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m424 _journal_volume 64 _journal_year 2008 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.980 _cell_angle_gamma 90.000 _cell_length_a 14.7418 _cell_length_b 6.8992 _cell_length_c 15.2916 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fj2097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.08 _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, -y, -z' 'x, -y, 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 3365.31 3204.67 22.15 o 4 0 0 4295.08 4523.90 30.30 o 5 0 0 30775.96 33333.20 202.91 o 6 0 0 30449.74 32240.07 184.13 o 7 0 0 5665.58 6076.57 57.69 o 8 0 0 853.23 889.72 50.58 o 9 0 0 683.56 710.35 8.80 o 10 0 0 5810.09 6152.18 57.88 o 11 0 0 17100.49 18705.59 451.87 o 12 0 0 426.03 480.07 10.20 o 13 0 0 1521.59 1393.88 18.06 o 14 0 0 2.24 22.67 3.74 o 15 0 0 460.93 450.17 11.15 o 16 0 0 1205.35 1106.30 18.51 o 1 1 0 3643.61 3370.79 156.56 o 2 1 0 7506.64 8026.53 269.55 o 3 1 0 18959.06 20701.01 370.33 o 4 1 0 7865.07 8741.91 228.39 o 5 1 0 5693.10 6268.51 56.34 o 6 1 0 4748.07 5435.80 112.01 o 7 1 0 3840.70 3829.02 35.07 o 8 1 0 8253.24 8520.60 198.88 o 9 1 0 4350.43 4447.12 46.58 o 10 1 0 930.26 937.90 7.92 o 11 1 0 147.64 191.99 31.90 o 12 1 0 3394.69 3329.51 174.32 o 13 1 0 4367.16 4190.66 159.15 o 14 1 0 2290.99 2168.38 47.56 o 15 1 0 2583.42 2547.51 37.51 o 16 1 0 52.97 65.27 3.90 o 0 2 0 94300.40 64032.41 358.93 o 1 2 0 583.60 590.00 32.99 o 2 2 0 1250.57 1244.95 53.98 o 3 2 0 514.64 498.70 14.37 o 4 2 0 71.44 54.77 2.90 o 5 2 0 1684.48 1453.05 20.66 o 6 2 0 4489.79 4911.10 115.30 o 7 2 0 2510.69 2555.21 50.63 o 8 2 0 927.63 922.06 23.88 o 9 2 0 708.77 765.60 7.81 o 10 2 0 2537.55 2671.56 27.39 o 11 2 0 6775.64 7071.90 69.57 o 12 2 0 566.71 532.80 7.82 o 13 2 0 1492.56 1486.42 73.87 o 14 2 0 309.21 287.45 10.14 o 15 2 0 581.57 582.49 9.86 o 16 2 0 767.76 731.51 10.90 o 0 3 0 4022.98 3975.72 28.41 o 1 3 0 4880.00 4676.63 49.52 o 2 3 0 463.51 293.73 14.07 o 3 3 0 2152.20 1811.42 79.59 o 4 3 0 3514.39 3213.49 136.34 o 5 3 0 5282.55 5305.35 160.24 o 6 3 0 4518.10 4781.64 143.68 o 7 3 0 1486.52 1374.32 15.84 o 8 3 0 1578.16 1592.55 36.13 o 9 3 0 1944.72 1973.07 73.03 o 10 3 0 1028.16 1089.87 26.83 o 11 3 0 2.37 3.96 1.97 o 12 3 0 3029.85 2909.61 120.06 o 13 3 0 1524.32 1463.09 61.94 o 14 3 0 1392.29 1348.13 69.55 o 15 3 0 1669.28 1617.52 106.29 o 0 4 0 29823.70 27499.76 157.36 o 1 4 0 6244.48 5675.47 113.83 o 2 4 0 109.53 83.30 4.29 o 3 4 0 2066.84 1994.55 84.10 o 4 4 0 2154.13 2012.74 78.37 o 5 4 0 3490.24 3231.91 98.99 o 6 4 0 5474.65 5527.47 215.53 o 7 4 0 3250.62 3042.17 105.48 o 8 4 0 417.28 401.97 17.11 o 9 4 0 589.95 616.00 26.47 o 10 4 0 2478.74 2471.40 118.11 o 11 4 0 3008.23 3186.37 120.22 o 12 4 0 1326.09 1267.69 109.76 o 13 4 0 354.43 345.71 17.34 o 14 4 0 204.78 207.84 8.92 o 0 5 0 442.32 407.05 8.56 o 1 5 0 1292.31 1246.62 31.35 o 2 5 0 2051.99 1862.27 28.83 o 3 5 0 5215.71 4958.21 85.81 o 4 5 0 1882.92 1672.42 109.90 o 5 5 0 1025.22 942.35 35.23 o 6 5 0 831.96 821.35 36.29 o 7 5 0 1261.42 1096.42 72.74 o 8 5 0 2506.26 2414.52 126.45 o 9 5 0 2242.16 2294.52 84.82 o 10 5 0 339.15 348.94 16.58 o 11 5 0 41.86 35.17 2.55 o 12 5 0 1272.90 1276.18 109.89 o 13 5 0 1261.87 1277.05 115.79 o 0 6 0 7681.70 7092.49 51.97 o 1 6 0 1863.05 1697.89 32.97 o 2 6 0 135.35 123.00 4.19 o 3 6 0 89.68 82.83 3.44 o 4 6 0 384.23 376.93 6.67 o 5 6 0 1818.40 1816.27 15.60 o 6 6 0 2265.89 2165.52 104.97 o 7 6 0 775.09 705.46 45.32 o 8 6 0 5.49 9.08 2.08 o 9 6 0 70.67 75.90 4.95 o 10 6 0 1367.87 1348.86 69.25 o 11 6 0 1295.15 1369.37 86.94 o 12 6 0 788.03 832.08 71.84 o 0 7 0 467.66 434.38 10.64 o 1 7 0 169.81 173.15 5.00 o 2 7 0 567.39 559.88 8.49 o 3 7 0 1368.69 1314.18 13.39 o 4 7 0 263.86 266.33 6.20 o 5 7 0 405.69 426.01 7.83 o 6 7 0 242.16 250.37 6.26 o 7 7 0 305.95 301.33 6.82 o 8 7 0 802.66 847.48 11.78 o 9 7 0 635.65 657.00 37.97 o 0 8 0 1767.59 1690.86 23.29 o 1 8 0 408.63 374.35 7.67 o 2 8 0 5.58 9.24 2.72 o 3 8 0 176.35 154.58 5.25 o 4 8 0 161.49 152.42 5.38 o 5 8 0 474.38 462.70 13.92 o -17 1 1 11.56 5.59 2.44 o -16 1 1 2.57 4.49 2.22 o -15 1 1 2.27 3.55 2.21 o -14 1 1 10.30 10.70 2.21 o -13 1 1 22.51 21.37 3.96 o -12 1 1 23.97 23.13 1.58 o -11 1 1 1.74 2.47 1.07 o -10 1 1 103.33 104.65 2.12 o -9 1 1 19.50 21.28 1.23 o -8 1 1 20.53 25.24 1.25 o -7 1 1 402.44 425.76 3.47 o -6 1 1 238.71 252.32 2.42 o -5 1 1 180.39 194.92 1.91 o -4 1 1 182.11 200.22 4.06 o -3 1 1 10.59 21.84 0.87 o -2 1 1 4.30 10.06 0.99 o -1 1 1 191.76 170.80 2.57 o 0 1 1 17.86 15.40 0.89 o 1 1 1 0.78 7.31 0.90 o 2 1 1 87.48 74.01 1.10 o 3 1 1 90.08 91.64 1.41 o 4 1 1 3.62 5.49 0.72 o 5 1 1 185.81 195.47 3.58 o 6 1 1 472.23 497.39 6.37 o 7 1 1 44.05 41.95 1.30 o 8 1 1 0.95 0.90 0.72 o 9 1 1 139.52 140.50 3.51 o 10 1 1 26.95 23.92 1.42 o 11 1 1 23.44 23.21 3.42 o 12 1 1 7.82 5.80 2.06 o 13 1 1 0.09 -0.40 1.95 o 14 1 1 1.09 1.21 2.01 o 15 1 1 18.94 17.60 2.80 o 16 1 1 2.19 1.93 2.34 o -16 2 1 4.22 3.65 2.25 o -15 2 1 17.99 23.82 5.45 o -14 2 1 82.67 76.20 3.77 o -13 2 1 41.48 44.94 4.66 o -12 2 1 0.51 2.57 1.18 o -11 2 1 115.97 108.72 2.43 o -10 2 1 294.63 316.03 3.53 o -9 2 1 164.17 163.25 3.63 o -8 2 1 267.90 256.10 6.44 o -7 2 1 53.36 70.16 1.66 o -6 2 1 1321.48 1461.91 13.73 o -5 2 1 287.18 327.09 6.96 o -4 2 1 475.92 481.28 12.53 o -3 2 1 280.35 253.19 10.62 o -2 2 1 258.77 251.74 9.53 o -1 2 1 153.93 132.54 3.11 o 0 2 1 596.74 548.94 6.40 o 1 2 1 3270.88 3150.97 168.11 o 2 2 1 4275.88 4058.86 132.04 o 3 2 1 678.54 704.66 15.17 o 4 2 1 1.72 4.09 0.50 o 5 2 1 643.95 691.89 8.82 o 6 2 1 306.43 350.93 4.82 o 7 2 1 244.74 282.87 8.94 o 8 2 1 172.31 182.40 4.42 o 9 2 1 11.71 14.66 1.21 o 10 2 1 82.87 73.53 2.03 o 11 2 1 24.81 31.14 3.20 o 12 2 1 80.12 75.71 4.47 o 13 2 1 157.98 151.40 4.78 o 14 2 1 268.05 256.77 15.16 o 15 2 1 8.12 11.31 2.64 o 16 2 1 0.16 -2.79 2.37 o -16 3 1 5.73 2.31 2.46 o -15 3 1 0.02 1.59 2.21 o -14 3 1 0.09 -2.16 2.06 o -13 3 1 27.92 27.35 3.77 o -12 3 1 0.47 1.17 1.39 o -11 3 1 49.05 47.86 3.62 o -10 3 1 207.32 206.14 4.65 o -9 3 1 47.46 53.47 2.06 o -8 3 1 525.20 543.05 17.69 o -7 3 1 126.56 141.75 4.50 o -6 3 1 321.62 326.11 9.00 o -5 3 1 394.41 407.54 10.10 o -4 3 1 91.66 94.10 3.06 o -3 3 1 52.10 49.22 1.56 o -2 3 1 199.14 213.06 5.19 o -1 3 1 152.68 145.79 2.35 o 0 3 1 129.02 128.20 2.74 o 1 3 1 112.69 106.66 6.54 o 2 3 1 6.66 7.07 1.09 o 3 3 1 23.97 26.52 1.68 o 4 3 1 52.29 66.70 2.85 o 5 3 1 101.62 93.87 1.50 o 6 3 1 401.17 430.89 4.50 o 7 3 1 77.58 73.29 2.17 o 8 3 1 36.61 40.16 1.84 o 9 3 1 21.34 25.12 1.68 o 10 3 1 0.68 -0.70 1.12 o 11 3 1 11.56 12.60 2.33 o 12 3 1 14.17 14.77 2.50 o 13 3 1 3.00 3.22 2.24 o 14 3 1 7.54 5.91 2.53 o 15 3 1 1.66 1.87 2.69 o -15 4 1 0.02 1.21 2.39 o -14 4 1 2.28 1.93 2.23 o -13 4 1 21.62 20.19 2.85 o -12 4 1 68.48 69.43 2.58 o -11 4 1 22.70 29.85 2.00 o -10 4 1 210.44 214.80 4.59 o -9 4 1 8.28 11.28 1.41 o -8 4 1 101.71 91.90 3.13 o -7 4 1 317.50 297.18 8.05 o -6 4 1 6.07 10.31 2.70 o -5 4 1 163.98 158.00 4.56 o -4 4 1 2.60 4.39 1.08 o -3 4 1 212.04 209.71 7.80 o -2 4 1 8.90 8.99 1.36 o -1 4 1 96.08 95.33 3.02 o 0 4 1 62.08 57.69 2.78 o 1 4 1 1790.49 1740.97 12.17 o 2 4 1 805.59 788.72 67.60 o 3 4 1 171.69 176.36 14.21 o 4 4 1 91.49 94.50 4.28 o 5 4 1 149.24 143.83 3.60 o 6 4 1 114.02 121.06 4.22 o 7 4 1 17.86 22.82 1.80 o 8 4 1 0.48 1.48 1.60 o 9 4 1 163.08 160.83 7.54 o 10 4 1 6.71 5.81 1.49 o 11 4 1 32.78 30.21 2.98 o 12 4 1 94.74 98.72 4.57 o 13 4 1 231.47 234.65 6.40 o 14 4 1 13.16 12.74 2.97 o -14 5 1 11.18 10.59 2.98 o -13 5 1 15.29 17.70 3.00 o -12 5 1 2.06 3.28 1.71 o -11 5 1 248.35 253.97 8.04 o -10 5 1 92.42 91.06 4.13 o -9 5 1 131.44 140.05 5.65 o -8 5 1 78.71 71.45 4.08 o -7 5 1 15.66 18.37 1.89 o -6 5 1 42.53 40.29 2.71 o -5 5 1 146.55 144.78 8.24 o -4 5 1 43.29 44.37 2.27 o -3 5 1 91.15 83.15 3.56 o -2 5 1 80.86 67.04 3.93 o -1 5 1 5.54 4.26 1.74 o 0 5 1 242.26 248.10 4.79 o 1 5 1 121.03 121.71 3.73 o 2 5 1 88.61 78.34 3.21 o 3 5 1 32.87 37.66 2.54 o 4 5 1 23.54 21.18 2.17 o 5 5 1 0.78 1.24 1.63 o 6 5 1 5.61 11.65 4.89 o 7 5 1 3.15 1.92 1.46 o 8 5 1 11.27 10.05 1.89 o 9 5 1 7.65 11.29 1.94 o 10 5 1 1.56 2.00 1.58 o 11 5 1 3.16 3.58 3.29 o 12 5 1 67.74 65.14 4.82 o 13 5 1 12.26 9.64 3.16 o -12 6 1 0.13 3.14 1.98 o -11 6 1 2.16 1.05 1.72 o -10 6 1 19.19 22.08 2.14 o -9 6 1 41.25 44.00 2.88 o -8 6 1 1.02 0.25 1.72 o -7 6 1 53.07 51.39 4.07 o -6 6 1 0.00 -1.03 1.82 o -5 6 1 16.32 17.37 2.54 o -4 6 1 53.78 54.82 3.35 o -3 6 1 7.51 7.22 2.53 o -2 6 1 158.36 168.62 4.73 o -1 6 1 39.79 44.01 3.04 o 0 6 1 37.34 31.42 2.82 o 1 6 1 139.80 122.68 5.93 o 2 6 1 142.45 139.39 4.44 o 3 6 1 18.36 21.07 2.42 o 4 6 1 38.43 34.65 2.77 o 5 6 1 2.39 1.89 1.65 o 6 6 1 0.04 2.70 1.83 o 7 6 1 15.23 16.43 2.60 o 8 6 1 10.92 9.78 4.97 o 9 6 1 13.05 12.38 2.66 o 10 6 1 49.56 49.79 3.92 o 11 6 1 0.36 -0.21 2.60 o -9 7 1 1.48 2.38 2.76 o -8 7 1 33.95 36.07 5.35 o -7 7 1 8.68 12.80 2.92 o -6 7 1 6.02 5.60 2.51 o -5 7 1 8.01 9.83 2.43 o -4 7 1 9.99 7.92 2.38 o -3 7 1 5.22 0.75 2.26 o -2 7 1 44.35 38.55 3.16 o -1 7 1 47.63 40.27 3.29 o 0 7 1 49.44 45.99 3.34 o 1 7 1 38.27 36.24 3.07 o 2 7 1 0.49 1.16 2.12 o 3 7 1 34.66 36.64 3.22 o 4 7 1 0.01 0.29 2.18 o 5 7 1 0.68 3.06 2.44 o 6 7 1 2.80 1.94 2.38 o 7 7 1 42.15 45.93 3.79 o 8 7 1 43.97 40.99 6.94 o 9 7 1 1.59 0.59 2.66 o -6 8 1 15.82 16.27 3.07 o -5 8 1 1.98 1.29 2.57 o -4 8 1 6.54 1.10 2.66 o -3 8 1 19.21 14.35 2.87 o -2 8 1 14.30 12.69 2.80 o -1 8 1 20.43 17.33 3.74 o 0 8 1 68.40 55.67 3.81 o 1 8 1 34.71 26.63 3.29 o 2 8 1 36.27 30.63 3.40 o 3 8 1 4.89 1.37 2.44 o 4 8 1 20.06 19.81 3.16 o 5 8 1 2.41 3.41 2.61 o -17 0 2 267.37 246.71 8.83 o -16 0 2 804.83 828.05 15.10 o -15 0 2 3229.64 3285.77 32.22 o -14 0 2 1765.11 1737.68 20.64 o -13 0 2 4525.84 4706.44 136.83 o -12 0 2 90.96 94.08 3.13 o -11 0 2 446.20 384.40 8.23 o -10 0 2 3523.49 3762.81 33.58 o -9 0 2 7830.69 8287.62 72.80 o -8 0 2 4270.77 4142.50 59.14 o -7 0 2 492.96 777.79 40.06 o -6 0 2 167.61 185.74 3.28 o -5 0 2 15661.31 15747.50 65.47 o -4 0 2 17353.12 17028.64 72.28 o -3 0 2 16051.01 14616.62 88.56 o 2 0 2 43365.98 42949.69 1227.79 o 3 0 2 11822.58 12495.62 264.47 o 4 0 2 1520.74 1392.46 29.96 o 5 0 2 14584.89 17263.10 117.34 o 6 0 2 12548.49 14690.92 74.20 o 7 0 2 7630.04 7453.57 33.90 o 8 0 2 14467.77 16224.08 118.68 o 9 0 2 2031.73 2029.15 21.10 o 10 0 2 566.65 579.95 11.00 o 11 0 2 37.96 48.10 4.44 o 12 0 2 7546.94 7711.67 57.68 o 13 0 2 5519.87 5024.59 42.32 o 14 0 2 1711.73 1714.44 22.85 o 15 0 2 389.69 390.48 10.95 o 16 0 2 586.36 550.28 13.65 o -17 1 2 1356.50 1204.02 33.72 o -16 1 2 1310.61 1237.88 40.75 o -15 1 2 4.68 3.28 2.03 o -14 1 2 195.47 185.60 5.03 o -13 1 2 6269.29 6335.57 140.88 o -12 1 2 1111.12 1073.75 8.15 o -11 1 2 4670.35 4837.00 78.55 o -10 1 2 1116.93 1121.44 6.63 o -9 1 2 964.25 994.67 5.93 o -8 1 2 2478.04 2472.53 40.72 o -7 1 2 23522.52 26585.36 434.31 o -6 1 2 5767.45 5831.94 46.89 o -5 1 2 3501.80 3370.66 52.09 o -4 1 2 2856.35 3356.89 59.69 o -3 1 2 1087.61 1010.30 37.41 o -2 1 2 8649.19 8395.60 407.98 o -1 1 2 38406.02 32406.21 2020.00 o 0 1 2 58536.43 48132.55 2270.16 o 1 1 2 4136.09 4299.73 47.62 o 2 1 2 2692.73 3029.74 51.48 o 3 1 2 1426.31 1443.37 16.21 o 4 1 2 18175.05 20433.10 362.64 o 5 1 2 12486.55 13679.64 73.27 o 6 1 2 2736.39 2829.23 30.49 o 7 1 2 120.58 159.87 2.38 o 8 1 2 2674.92 2846.95 29.51 o 9 1 2 2997.43 3308.14 126.34 o 10 1 2 8038.55 8822.75 58.37 o 11 1 2 4569.58 4852.19 142.17 o 12 1 2 260.21 232.36 7.34 o 13 1 2 1194.36 1084.97 20.40 o 14 1 2 244.50 235.35 12.90 o 15 1 2 1147.68 1147.46 33.11 o 16 1 2 1022.71 928.38 12.57 o -17 2 2 63.44 50.06 3.90 o -16 2 2 1225.68 1172.68 22.95 o -15 2 2 3131.49 3216.99 109.14 o -14 2 2 3075.19 3023.31 41.88 o -13 2 2 7112.37 7181.98 53.90 o -12 2 2 1851.06 1747.93 11.08 o -11 2 2 51.72 64.17 6.26 o -10 2 2 3375.55 3484.68 31.91 o -9 2 2 6599.33 7113.66 228.10 o -8 2 2 7984.07 8488.47 155.86 o -7 2 2 3185.73 3321.27 62.78 o -6 2 2 3953.57 4454.05 103.67 o -5 2 2 7278.49 7622.00 149.95 o -4 2 2 7449.05 7418.36 324.45 o -3 2 2 7628.24 7370.20 326.48 o -2 2 2 11974.21 12224.44 432.55 o -1 2 2 17306.53 16166.59 1096.00 o 0 2 2 1438.35 1474.65 30.74 o 1 2 2 5.93 15.27 1.06 o 2 2 2 6506.08 5772.92 541.68 o 3 2 2 2244.18 2033.85 28.36 o 4 2 2 2103.94 1875.08 22.49 o 5 2 2 7138.48 8149.41 92.48 o 6 2 2 780.04 814.08 12.15 o 7 2 2 542.07 420.38 4.96 o 8 2 2 3520.97 3661.71 20.86 o 9 2 2 1354.05 1292.24 17.20 o 10 2 2 212.17 223.63 5.06 o 11 2 2 267.01 232.99 5.48 o 12 2 2 2819.31 2725.32 20.49 o 13 2 2 2109.26 2048.70 17.79 o 14 2 2 854.34 882.43 24.84 o 15 2 2 334.53 323.83 8.27 o -16 3 2 875.41 848.89 34.69 o -15 3 2 245.45 234.92 6.11 o -14 3 2 534.99 540.34 8.58 o -13 3 2 3306.49 3345.49 45.43 o -12 3 2 826.55 815.88 22.58 o -11 3 2 2470.82 2595.07 83.20 o -10 3 2 3536.12 3785.38 113.36 o -9 3 2 2054.73 2150.70 77.33 o -8 3 2 2364.45 2391.57 57.37 o -7 3 2 7290.11 7690.86 361.34 o -6 3 2 3954.92 3813.66 106.37 o -5 3 2 2792.78 2710.64 49.13 o -4 3 2 2665.10 2726.08 100.11 o -3 3 2 951.31 993.45 18.95 o -2 3 2 1865.73 1728.18 14.46 o -1 3 2 12236.72 11874.09 496.32 o 0 3 2 16326.49 15520.98 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