#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219631.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_2219631_Fobs loop_ _publ_author_name 'Rabnawaz, Muhammad' 'Ali, Qamar' 'Shah, Muhammad Raza' 'Singh, Kuldip' _publ_section_title ; 2,2'-[Biphenyl-2,2'-diylbis(oxy)]diacetic acid monohydrate ; _journal_coeditor_code IS2319 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1909 _journal_volume 64 _journal_year 2008 _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 90.000 _cell_angle_beta 104.698 _cell_angle_gamma 90.000 _cell_length_a 13.7590 _cell_length_b 6.7875 _cell_length_c 16.4463 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file is2319Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p332 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 186.18 _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 1 0 0 85.77 15.73 24.50 o 2 0 0 4922.53 5144.35 97.52 o 3 0 0 4440.58 4283.86 124.27 o 4 0 0 2310.78 2153.46 94.19 o 5 0 0 862.08 797.55 36.94 o 6 0 0 2071.68 2023.08 64.85 o 7 0 0 4774.98 4968.76 111.62 o 8 0 0 479.61 532.47 39.20 o 9 0 0 49.23 53.20 17.71 o 10 0 0 16.94 2.17 12.26 o 11 0 0 124.68 119.96 23.97 o 12 0 0 5.43 25.43 22.67 o 13 0 0 69.57 97.12 33.93 o 14 0 0 445.60 560.59 111.68 o 15 0 0 21.37 62.58 42.59 o 1 1 0 879.80 813.69 24.23 o 2 1 0 184.04 181.98 12.09 o 3 1 0 741.42 677.54 21.29 o 4 1 0 49.53 53.23 6.42 o 5 1 0 52.23 52.77 7.44 o 6 1 0 606.54 620.95 25.41 o 7 1 0 90.45 88.76 11.54 o 8 1 0 16.62 26.71 9.00 o 9 1 0 75.67 62.78 12.30 o 10 1 0 37.10 33.64 14.01 o 11 1 0 26.73 25.87 14.27 o 12 1 0 0.02 6.28 14.82 o 13 1 0 6.66 7.95 16.15 o 14 1 0 3.02 -4.27 17.26 o 15 1 0 19.95 45.30 21.96 o 0 2 0 34662.03 36025.63 247.05 o 1 2 0 14397.18 14798.08 159.88 o 2 2 0 2801.45 2720.43 48.00 o 3 2 0 5852.25 5950.07 110.21 o 4 2 0 257.34 268.47 19.46 o 5 2 0 134.46 136.32 15.65 o 6 2 0 11.33 12.56 8.47 o 7 2 0 26.19 26.52 9.43 o 8 2 0 31.43 32.09 11.86 o 9 2 0 28.80 29.57 12.65 o 10 2 0 57.07 65.34 19.49 o 11 2 0 66.04 88.90 21.99 o 12 2 0 45.03 34.64 16.96 o 13 2 0 9.78 15.64 18.78 o 14 2 0 71.53 91.88 24.17 o 15 2 0 156.75 193.21 39.37 o 1 3 0 3329.48 3213.61 55.89 o 2 3 0 158.60 166.57 13.50 o 3 3 0 1400.70 1455.02 36.63 o 4 3 0 499.30 509.56 29.95 o 5 3 0 0.16 -1.25 7.34 o 6 3 0 489.21 453.03 30.71 o 7 3 0 322.93 296.83 26.42 o 8 3 0 252.43 272.10 36.63 o 9 3 0 157.46 163.61 26.83 o 10 3 0 93.24 81.79 20.72 o 11 3 0 793.66 774.31 58.74 o 12 3 0 128.92 118.86 26.72 o 13 3 0 8.53 8.86 17.72 o 14 3 0 18.64 46.33 20.73 o 0 4 0 921.93 857.95 47.45 o 1 4 0 316.91 317.90 21.34 o 2 4 0 167.70 185.07 16.50 o 3 4 0 152.80 151.37 14.82 o 4 4 0 71.36 65.06 14.20 o 5 4 0 74.37 104.01 16.83 o 6 4 0 7.58 15.45 11.66 o 7 4 0 0.07 -1.27 12.13 o 8 4 0 0.32 11.26 13.45 o 9 4 0 125.08 135.34 26.58 o 10 4 0 512.51 471.19 46.22 o 11 4 0 462.57 505.30 50.31 o 12 4 0 0.22 -2.46 13.96 o 13 4 0 0.08 25.38 17.03 o 1 5 0 449.09 450.95 28.42 o 2 5 0 317.81 292.22 26.53 o 3 5 0 16.62 19.48 10.50 o 4 5 0 138.33 147.78 23.78 o 5 5 0 217.88 199.10 28.28 o 6 5 0 29.14 35.92 15.95 o 7 5 0 10.13 4.94 12.59 o 8 5 0 49.96 51.55 17.52 o 9 5 0 5.83 4.61 14.50 o 10 5 0 11.85 18.63 15.27 o 11 5 0 3.32 8.56 15.44 o 12 5 0 13.35 33.40 19.54 o 0 6 0 25.91 32.03 14.79 o 1 6 0 48.60 52.36 14.97 o 2 6 0 312.98 342.90 32.22 o 3 6 0 102.68 100.34 22.57 o 4 6 0 2.07 -3.41 11.33 o 5 6 0 106.69 110.61 25.21 o 6 6 0 13.98 8.11 14.28 o 7 6 0 3.30 7.01 15.07 o 8 6 0 0.91 3.46 14.51 o 9 6 0 1.13 -5.57 14.66 o 10 6 0 9.73 41.73 29.91 o 1 7 0 44.25 49.08 19.95 o 2 7 0 735.44 765.73 57.89 o 3 7 0 0.30 -1.10 13.99 o 4 7 0 1.45 -0.74 13.92 o 5 7 0 31.84 36.44 19.57 o 6 7 0 24.99 28.22 17.73 o 7 7 0 50.16 67.37 26.97 o 0 8 0 14.12 14.78 29.12 o 1 8 0 55.39 66.95 25.18 o 2 8 0 58.11 60.95 29.69 o -15 1 1 15.95 26.17 24.49 o -14 1 1 42.79 33.29 22.19 o -13 1 1 196.05 190.34 32.04 o -12 1 1 307.45 298.40 37.02 o -11 1 1 226.16 224.53 26.86 o -10 1 1 52.03 43.01 14.07 o -9 1 1 551.44 561.48 30.80 o -8 1 1 118.28 128.89 13.98 o -7 1 1 236.32 246.65 17.15 o -6 1 1 219.32 228.53 15.21 o -5 1 1 309.76 301.95 15.83 o -4 1 1 2242.10 2146.28 47.84 o -3 1 1 16047.02 16396.80 160.79 o -2 1 1 776.61 756.16 16.92 o -1 1 1 1472.43 1496.80 45.23 o 0 1 1 2072.07 2016.45 67.53 o 1 1 1 3884.56 4250.08 111.95 o 2 1 1 1425.81 1387.18 37.64 o 3 1 1 2211.76 2162.26 59.66 o 4 1 1 64.26 71.86 9.67 o 5 1 1 433.54 436.78 19.98 o 6 1 1 861.23 924.90 31.06 o 7 1 1 875.58 917.93 35.14 o 8 1 1 285.51 291.67 21.01 o 9 1 1 77.85 84.76 13.39 o 10 1 1 1.34 5.64 11.48 o 11 1 1 85.85 103.86 21.42 o 12 1 1 198.42 176.45 25.95 o 13 1 1 18.64 24.26 22.86 o 14 1 1 503.68 523.75 62.19 o 15 1 1 12.17 44.06 21.52 o -15 2 1 37.22 30.38 18.54 o -14 2 1 0.50 2.13 16.52 o -13 2 1 79.47 102.18 25.33 o -12 2 1 201.76 221.12 32.54 o -11 2 1 1.02 -3.37 11.65 o -10 2 1 144.00 140.78 24.54 o -9 2 1 0.89 -0.90 11.94 o -8 2 1 13.56 18.05 9.80 o -7 2 1 125.69 121.05 10.58 o -6 2 1 359.40 365.88 16.23 o -5 2 1 3240.09 3385.74 76.18 o -4 2 1 797.38 847.49 42.48 o -3 2 1 7217.20 7210.75 100.38 o -2 2 1 670.01 677.55 26.12 o -1 2 1 1330.88 1314.49 30.04 o 0 2 1 8562.58 8781.90 169.47 o 1 2 1 2638.99 2531.16 41.31 o 2 2 1 1489.45 1547.90 30.51 o 3 2 1 0.63 1.54 5.60 o 4 2 1 241.71 240.85 18.72 o 5 2 1 20.55 22.50 8.60 o 6 2 1 3.08 10.79 8.56 o 7 2 1 17.50 21.25 9.69 o 8 2 1 1516.82 1514.08 60.71 o 9 2 1 110.58 117.27 20.29 o 10 2 1 12.55 19.23 13.56 o 11 2 1 135.46 116.63 24.73 o 12 2 1 1.47 10.24 17.91 o 13 2 1 30.12 34.42 18.30 o 14 2 1 83.11 106.64 26.55 o 15 2 1 29.23 33.55 22.50 o -14 3 1 1.54 5.80 17.17 o -13 3 1 44.53 80.13 22.77 o -12 3 1 91.39 88.33 24.17 o -11 3 1 5.79 5.23 15.56 o -10 3 1 285.60 270.13 34.51 o -9 3 1 1247.80 1230.39 67.10 o -8 3 1 113.89 116.22 21.38 o -7 3 1 7.00 9.41 11.25 o -6 3 1 28.71 30.22 10.10 o -5 3 1 93.43 97.36 12.73 o -4 3 1 455.16 423.52 19.31 o -3 3 1 3292.45 3415.09 58.58 o -2 3 1 3.84 12.41 5.82 o -1 3 1 626.22 612.00 24.36 o 0 3 1 69.54 57.63 8.07 o 1 3 1 14.66 13.37 5.75 o 2 3 1 657.65 667.41 25.19 o 3 3 1 461.88 466.35 20.60 o 4 3 1 2205.02 2177.64 60.92 o 5 3 1 435.67 490.63 32.02 o 6 3 1 206.53 239.25 25.45 o 7 3 1 21.70 27.26 11.96 o 8 3 1 987.84 937.34 49.21 o 9 3 1 173.09 187.72 27.79 o 10 3 1 39.26 40.22 17.54 o 11 3 1 455.57 432.63 45.42 o 12 3 1 5.82 15.52 16.11 o 13 3 1 34.53 44.42 20.50 o 14 3 1 2.55 5.33 16.22 o -13 4 1 25.70 19.14 16.76 o -12 4 1 76.27 109.56 25.57 o -11 4 1 535.53 582.47 52.86 o -10 4 1 38.70 31.78 16.18 o -9 4 1 148.61 160.28 27.37 o -8 4 1 310.21 311.49 36.61 o -7 4 1 0.48 7.43 12.54 o -6 4 1 561.72 546.10 43.51 o -5 4 1 37.11 39.58 11.58 o -4 4 1 24.86 20.14 10.02 o -3 4 1 1968.91 2022.66 68.73 o -2 4 1 1405.28 1350.45 42.78 o -1 4 1 1924.09 1710.23 46.76 o 0 4 1 4997.19 4802.59 79.91 o 1 4 1 230.52 219.74 17.84 o 2 4 1 205.47 203.42 16.47 o 3 4 1 50.94 60.27 11.73 o 4 4 1 1.34 -2.01 7.76 o 5 4 1 16.10 18.98 10.99 o 6 4 1 536.25 546.94 37.47 o 7 4 1 997.80 1112.40 63.36 o 8 4 1 57.53 51.27 19.26 o 9 4 1 12.66 19.81 16.02 o 10 4 1 3.25 6.98 14.67 o 11 4 1 97.99 116.03 26.01 o 12 4 1 25.28 23.94 16.01 o 13 4 1 167.61 185.71 47.93 o -12 5 1 2.74 7.31 15.72 o -11 5 1 21.49 29.25 18.89 o -10 5 1 2.24 21.92 15.13 o -9 5 1 22.99 31.07 17.84 o -8 5 1 19.79 26.97 16.29 o -7 5 1 25.90 27.95 14.60 o -6 5 1 256.32 243.20 34.06 o -5 5 1 0.00 -2.48 12.15 o -4 5 1 561.33 609.96 46.67 o -3 5 1 113.67 98.10 17.72 o -2 5 1 46.87 50.66 11.11 o -1 5 1 18.91 29.16 8.60 o 0 5 1 94.43 96.78 13.56 o 1 5 1 156.60 136.19 16.65 o 2 5 1 191.70 194.62 21.97 o 3 5 1 201.56 210.78 23.88 o 4 5 1 51.84 47.77 14.33 o 5 5 1 27.97 20.81 13.85 o 6 5 1 99.29 118.46 23.32 o 7 5 1 3.59 2.31 13.28 o 8 5 1 31.33 44.37 17.81 o 9 5 1 5.37 18.64 15.43 o 10 5 1 13.47 19.12 15.34 o 11 5 1 21.24 13.79 19.97 o 12 5 1 77.70 87.62 32.24 o -10 6 1 35.54 40.10 19.16 o -9 6 1 3.92 27.47 16.98 o -8 6 1 42.28 39.79 17.72 o -7 6 1 60.83 77.93 21.67 o -6 6 1 52.17 36.77 18.53 o -5 6 1 6.34 7.70 13.54 o -4 6 1 6.21 12.00 14.45 o -3 6 1 226.74 196.40 32.11 o -2 6 1 48.29 36.95 13.43 o -1 6 1 845.03 867.40 50.55 o 0 6 1 33.33 27.40 11.01 o 1 6 1 750.16 721.07 44.55 o 2 6 1 71.88 84.59 19.07 o 3 6 1 10.10 11.87 13.31 o 4 6 1 68.25 61.87 18.48 o 5 6 1 89.72 85.26 21.54 o 6 6 1 23.65 23.55 16.76 o 7 6 1 4.90 12.99 14.49 o 8 6 1 35.83 52.97 24.16 o 9 6 1 1.09 19.34 19.36 o 10 6 1 1.60 -16.70 16.70 o -8 7 1 54.12 36.49 24.65 o -7 7 1 33.81 51.86 21.46 o -6 7 1 24.69 30.79 16.21 o -5 7 1 39.79 50.16 18.79 o -4 7 1 13.28 12.58 16.85 o -3 7 1 348.25 362.21 41.38 o -2 7 1 52.09 61.25 31.29 o -1 7 1 251.98 216.51 35.96 o 0 7 1 133.20 160.86 31.76 o 1 7 1 183.58 218.34 42.16 o 2 7 1 277.15 278.17 34.29 o 3 7 1 78.73 82.56 21.74 o 4 7 1 57.98 73.90 21.01 o 5 7 1 0.68 16.60 16.58 o 6 7 1 23.61 5.64 19.37 o 7 7 1 0.05 -0.30 15.60 o -2 8 1 46.19 68.97 23.78 o -1 8 1 14.20 1.33 16.28 o 0 8 1 38.12 28.51 21.34 o 1 8 1 0.43 3.04 32.59 o -16 0 2 48.68 67.79 44.76 o -15 0 2 155.11 143.84 53.45 o -14 0 2 0.03 -13.04 29.55 o -13 0 2 168.67 260.74 73.44 o -12 0 2 214.52 204.24 31.16 o -11 0 2 253.15 280.22 34.56 o -10 0 2 1.13 -5.58 11.97 o -9 0 2 1370.96 1392.79 86.75 o -8 0 2 1448.11 1499.51 75.55 o -7 0 2 93.34 125.33 18.73 o -6 0 2 4592.00 5110.60 106.37 o -5 0 2 188.49 210.69 19.51 o -4 0 2 1361.04 1208.33 68.88 o -3 0 2 429.85 412.33 22.16 o -2 0 2 3987.74 4000.46 60.19 o -1 0 2 4498.40 4577.50 68.39 o 0 0 2 904.52 919.14 34.73 o 1 0 2 5505.07 5964.08 99.07 o 2 0 2 13405.92 13511.59 318.16 o 3 0 2 239.12 199.55 16.52 o 4 0 2 560.37 542.87 29.89 o 5 0 2 10671.78 10606.07 175.95 o 6 0 2 25.78 38.16 11.44 o 7 0 2 712.17 721.37 45.14 o 8 0 2 269.35 292.34 31.01 o 9 0 2 93.95 118.79 25.78 o 10 0 2 3.22 18.24 14.86 o 11 0 2 174.41 140.54 37.85 o 12 0 2 361.86 344.69 59.36 o 13 0 2 1.65 25.82 28.19 o 14 0 2 71.01 52.59 28.92 o 15 0 2 11.98 3.48 31.29 o -16 1 2 0.08 25.04 27.16 o -15 1 2 3.99 -16.60 24.19 o -14 1 2 1.11 13.45 19.36 o -13 1 2 7.10 21.07 16.34 o -12 1 2 104.48 136.70 25.47 o -11 1 2 14.03 6.10 14.13 o -10 1 2 1.65 -1.59 11.98 o -9 1 2 18.61 35.55 9.57 o -8 1 2 234.87 241.94 18.95 o -7 1 2 570.05 548.14 25.87 o -6 1 2 102.17 91.41 10.08 o -5 1 2 66.96 55.66 7.92 o -4 1 2 436.53 405.10 16.50 o -3 1 2 8393.91 8281.96 118.59 o -2 1 2 1024.90 978.65 24.77 o -1 1 2 16.74 21.22 3.80 o 0 1 2 3.75 5.82 3.05 o 1 1 2 6.42 10.70 4.27 o 2 1 2 509.00 512.04 25.07 o 3 1 2 433.59 422.25 16.65 o 4 1 2 8.99 10.81 4.61 o 5 1 2 8.56 19.74 6.23 o 6 1 2 178.84 218.66 16.64 o 7 1 2 26.40 41.31 11.35 o 8 1 2 17.55 25.99 10.70 o 9 1 2 135.55 117.60 18.07 o 10 1 2 21.27 28.71 12.85 o 11 1 2 349.27 335.03 34.45 o 12 1 2 229.05 233.58 29.42 o 13 1 2 0.06 3.36 19.12 o 14 1 2 0.54 10.20 18.32 o 15 1 2 8.86 27.70 21.72 o -15 2 2 7.22 4.33 18.09 o -14 2 2 158.80 148.87 29.67 o -13 2 2 1.55 8.98 16.67 o -12 2 2 326.97 331.99 38.75 o -11 2 2 44.18 40.51 17.31 o -10 2 2 404.41 379.73 38.28 o -9 2 2 213.58 213.75 27.68 o -8 2 2 376.37 350.79 26.72 o -7 2 2 21.42 35.54 7.52 o -6 2 2 2.61 4.19 5.11 o -5 2 2 1451.27 1594.90 48.92 o -4 2 2 666.23 669.75 21.85 o -3 2 2 40.82 37.89 6.31 o -2 2 2 4.26 4.43 3.84 o -1 2 2 1050.18 1038.10 27.78 o 0 2 2 356.93 313.48 14.92 o 1 2 2 328.07 318.37 15.27 o 2 2 2 27.56 33.00 5.81 o 3 2 2 1073.44 1046.98 27.81 o 4 2 2 1622.68 1723.05 51.40 o 5 2 2 647.78 660.65 34.06 o 6 2 2 40.83 35.48 6.64 o 7 2 2 22.20 32.38 11.45 o 8 2 2 280.52 326.96 29.45 o 9 2 2 10.67 6.40 11.56 o 10 2 2 116.51 83.00 18.41 o 11 2 2 55.86 58.35 19.83 o 12 2 2 61.15 66.87 20.92 o 13 2 2 56.34 66.60 20.54 o 14 2 2 1.32 6.19 17.54 o -15 3 2 0.73 -0.34 16.05 o -14 3 2 9.54 14.18 18.86 o -13 3 2 2.65 18.29 17.57 o -12 3 2 105.48 103.79 23.97 o -11 3 2 285.21 288.55 36.79 o -10 3 2 927.95 902.77 58.21 o -9 3 2 83.18 59.10 18.99 o -8 3 2 101.92 88.60 21.77 o -7 3 2 4.15 4.28 11.12 o -6 3 2 1597.50 1455.18 47.99 o -5 3 2 0.77 6.65 5.21 o -4 3 2 2669.60 2799.91 52.75 o -3 3 2 90.35 64.65 12.83 o -2 3 2 1786.85 1703.88 41.69 o -1 3 2 216.83 194.08 14.86 o 0 3 2 2.98 5.43 4.87 o 1 3 2 90.23 83.50 9.89 o 2 3 2 54.55 56.56 8.20 o 3 3 2 11.86 9.46 4.98 o 4 3 2 126.57 132.09 16.62 o 5 3 2 23.39 43.10 11.65 o 6 3 2 479.27 477.76 33.07 o 7 3 2 256.76 251.64 26.37 o 8 3 2 796.37 734.36 45.31 o 9 3 2 46.32 59.21 19.96 o 10 3 2 61.16 66.64 19.33 o 11 3 2 78.69 91.33 22.79 o 12 3 2 0.07 4.62 16.67 o 13 3 2 165.39 165.20 35.51 o 14 3 2 4.08 17.55 19.71 o -14 4 2 2.68 5.02 16.23 o -13 4 2 1.79 -3.84 14.25 o -12 4 2 217.27 213.96 34.42 o -11 4 2 12.67 15.04 15.29 o -10 4 2 0.09 -4.81 13.58 o -9 4 2 84.77 82.28 21.36 o -8 4 2 24.00 24.06 13.50 o -7 4 2 117.42 131.52 22.82 o -6 4 2 483.22 436.68 37.98 o -5 4 2 266.08 270.52 29.12 o -4 4 2 311.17 334.36 23.41 o -3 4 2 80.28 102.85 12.97 o -2 4 2 70.06 75.77 11.26 o -1 4 2 68.34 65.31 10.33 o 0 4 2 155.22 135.03 13.82 o 1 4 2 1124.78 1182.46 40.14 o 2 4 2 423.53 426.30 26.15 o 3 4 2 811.70 748.10 41.33 o 4 4 2 61.17 75.06 14.11 o 5 4 2 0.60 2.35 9.76 o 6 4 2 4.33 2.69 9.40 o 7 4 2 94.73 127.97 24.81 o 8 4 2 765.82 793.68 58.21 o 9 4 2 114.02 112.45 24.21 o 10 4 2 87.69 94.73 23.86 o 11 4 2 62.69 41.24 24.98 o 12 4 2 45.61 58.89 26.20 o 13 4 2 0.03 15.63 21.38 o -12 5 2 145.91 180.45 31.05 o -11 5 2 21.10 10.88 16.61 o -10 5 2 4.30 23.79 16.00 o -9 5 2 198.48 192.53 32.40 o -8 5 2 27.71 29.35 16.10 o -7 5 2 14.73 30.49 16.38 o -6 5 2 0.00 -3.46 11.31 o -5 5 2 0.25 7.42 12.38 o -4 5 2 297.43 321.15 34.37 o -3 5 2 219.15 242.18 24.51 o -2 5 2 40.33 29.52 9.84 o 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