#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012583.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_2012583_Fobs loop_ _publ_author_name 'Merz, Klaus' 'Kn\"ufer, Annegret' _publ_section_title ; Cyclohexylphosphonic acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o187 _journal_page_last o188 _journal_volume 58 _journal_year 2002 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.723 _cell_angle_gamma 90.000 _cell_length_a 6.8193 _cell_length_b 6.7291 _cell_length_c 9.0902 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file jz1491Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' md803at in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 72.85 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 0 287.68 297.88 7.06 o 2 0 0 5307.45 4614.48 107.60 o 3 0 0 0.03 -0.17 0.24 o 4 0 0 636.87 678.88 16.10 o 5 0 0 1.29 3.47 0.78 o 6 0 0 0.28 1.27 0.71 o 7 0 0 4.01 2.70 0.83 o 1 1 0 4246.55 4191.56 74.89 o 2 1 0 8.92 4.81 0.21 o 3 1 0 852.93 877.55 15.66 o 4 1 0 196.82 192.97 3.41 o 5 1 0 12.22 7.45 0.56 o 6 1 0 4.40 3.35 0.67 o 7 1 0 9.31 9.83 1.20 o 1 2 0 468.04 596.51 13.71 o 2 2 0 192.80 207.16 3.60 o 3 2 0 159.79 148.00 2.66 o 4 2 0 52.39 42.43 1.17 o 5 2 0 102.15 103.94 2.88 o 6 2 0 56.60 53.07 2.22 o 7 2 0 2.26 4.19 1.00 o 1 3 0 77.79 112.30 7.65 o 2 3 0 132.63 144.74 3.48 o 3 3 0 6.62 8.71 0.40 o 4 3 0 390.68 390.10 12.90 o 5 3 0 173.92 178.71 3.90 o 6 3 0 5.79 7.30 1.28 o 7 3 0 21.60 22.02 1.78 o 0 4 0 1018.69 1204.37 39.10 o 1 4 0 164.80 208.01 7.43 o 2 4 0 85.78 90.28 2.48 o 3 4 0 73.53 74.80 2.27 o 4 4 0 5.82 5.60 1.09 o 5 4 0 40.10 38.82 2.37 o 6 4 0 17.40 15.77 1.50 o 1 5 0 1170.96 1375.10 31.61 o 2 5 0 9.04 12.23 0.69 o 3 5 0 406.87 394.56 8.01 o 4 5 0 65.92 64.33 2.25 o 5 5 0 0.12 -0.75 0.51 o 6 5 0 3.29 3.44 0.77 o 0 6 0 1132.94 1206.87 39.50 o 1 6 0 43.57 48.74 3.80 o 2 6 0 322.82 326.50 6.68 o 3 6 0 13.12 12.90 0.92 o 4 6 0 54.71 48.80 1.93 o 5 6 0 5.84 8.79 1.01 o 1 7 0 56.77 58.29 2.04 o 2 7 0 19.09 22.58 1.24 o 3 7 0 18.37 15.07 1.02 o -8 0 1 7.78 11.58 1.28 o -7 0 1 0.02 1.24 0.83 o -6 0 1 11.49 10.95 1.28 o -5 0 1 75.37 74.37 3.12 o -4 0 1 61.95 64.78 2.63 o -2 0 1 47.83 39.39 1.59 o -1 0 1 0.57 0.46 0.11 o 1 0 1 2436.38 2144.32 41.76 o 2 0 1 143.04 116.88 4.92 o 3 0 1 305.91 323.97 7.79 o 4 0 1 1.95 2.45 0.40 o 5 0 1 51.57 55.40 1.74 o 6 0 1 19.78 17.99 1.34 o 7 0 1 4.81 2.91 0.97 o -7 1 1 19.89 21.39 1.25 o -6 1 1 0.46 0.65 0.52 o -5 1 1 102.91 88.83 2.51 o -4 1 1 269.27 243.64 7.53 o -3 1 1 115.52 124.16 3.13 o -2 1 1 23.34 16.74 0.66 o -1 1 1 309.62 326.57 5.52 o 0 1 1 373.91 437.25 8.51 o 1 1 1 166.53 147.64 2.66 o 2 1 1 95.12 77.84 1.75 o 3 1 1 171.01 173.73 2.77 o 4 1 1 359.36 370.91 5.76 o 5 1 1 82.34 77.63 2.46 o 6 1 1 0.15 -0.20 0.97 o 7 1 1 21.77 22.17 1.59 o -7 2 1 0.76 -0.15 0.55 o -6 2 1 236.85 228.39 5.99 o -5 2 1 54.08 52.77 1.74 o -4 2 1 64.13 63.30 1.88 o -3 2 1 17.57 15.43 0.62 o -2 2 1 118.32 132.47 2.93 o -1 2 1 382.49 488.65 9.48 o 0 2 1 705.30 879.04 16.71 o 1 2 1 105.78 124.55 2.22 o 2 2 1 0.66 0.98 0.22 o 3 2 1 129.83 131.07 2.17 o 4 2 1 16.29 15.14 0.56 o 5 2 1 54.50 55.24 1.80 o 6 2 1 32.54 33.17 2.12 o 7 2 1 7.46 8.53 1.24 o -7 3 1 158.92 132.88 5.51 o -6 3 1 2.71 2.45 0.59 o -5 3 1 409.95 398.67 9.61 o -4 3 1 147.12 148.83 3.25 o -3 3 1 42.03 40.78 1.44 o -2 3 1 18.28 15.78 0.59 o -1 3 1 18.62 19.11 1.50 o 0 3 1 0.88 1.67 0.34 o 1 3 1 28.38 29.36 1.04 o 2 3 1 36.06 40.54 0.92 o 3 3 1 30.62 30.28 0.71 o 4 3 1 315.46 301.30 6.62 o 5 3 1 95.63 95.35 4.34 o 6 3 1 11.88 12.31 1.33 o 7 3 1 19.41 20.83 1.77 o -6 4 1 96.50 98.38 2.95 o -5 4 1 34.25 33.19 1.12 o -4 4 1 11.89 10.98 0.64 o -3 4 1 16.97 17.16 0.73 o -2 4 1 1.40 2.19 0.36 o -1 4 1 52.47 58.23 2.59 o 0 4 1 362.11 439.93 18.52 o 1 4 1 256.47 278.47 6.60 o 2 4 1 17.31 16.11 0.65 o 3 4 1 155.30 150.35 2.84 o 4 4 1 4.22 5.13 0.75 o 5 4 1 54.26 48.67 4.10 o 6 4 1 21.35 19.97 1.19 o -6 5 1 0.01 -0.74 0.93 o -5 5 1 18.19 18.29 0.85 o -4 5 1 92.84 90.34 2.25 o -3 5 1 67.63 69.72 1.82 o -2 5 1 9.43 10.46 0.78 o -1 5 1 163.92 184.60 4.72 o 0 5 1 87.21 96.56 2.72 o 1 5 1 90.31 99.64 2.79 o 2 5 1 90.36 90.45 2.13 o 3 5 1 55.86 53.09 2.43 o 4 5 1 169.53 159.33 4.58 o 5 5 1 34.15 30.93 1.60 o -5 6 1 25.12 25.29 1.74 o -4 6 1 6.37 7.90 0.84 o -3 6 1 17.71 18.61 0.84 o -2 6 1 24.11 25.92 1.20 o -1 6 1 19.38 17.59 0.96 o 0 6 1 256.16 270.49 7.13 o 1 6 1 127.34 133.67 3.06 o 2 6 1 35.27 31.76 1.38 o 3 6 1 78.32 76.65 2.62 o 4 6 1 0.02 0.44 0.62 o -3 7 1 3.02 1.79 0.96 o -2 7 1 26.59 28.39 1.33 o -1 7 1 56.07 55.43 1.95 o 0 7 1 0.15 0.45 0.80 o 1 7 1 49.66 50.23 1.95 o 2 7 1 11.86 11.64 1.34 o 3 7 1 26.09 27.31 3.29 o -8 0 2 12.03 15.86 1.43 o -7 0 2 2.13 0.70 0.90 o -6 0 2 21.31 20.15 1.48 o -5 0 2 171.94 159.58 5.85 o -4 0 2 131.13 140.81 5.11 o -3 0 2 345.64 291.33 9.78 o -2 0 2 196.07 180.28 4.38 o -1 0 2 3047.70 2808.00 113.98 o 0 0 2 1413.57 1407.49 32.91 o 1 0 2 462.83 440.38 8.66 o 2 0 2 18.45 13.05 0.44 o 3 0 2 29.70 30.40 1.37 o 4 0 2 83.01 81.78 2.30 o 5 0 2 5.96 6.37 0.63 o 6 0 2 61.67 62.72 2.82 o -8 1 2 0.00 1.48 0.68 o -7 1 2 14.38 15.28 0.95 o -6 1 2 1.27 1.57 0.59 o -5 1 2 64.65 56.30 1.85 o -4 1 2 351.82 325.88 7.79 o -2 1 2 405.75 374.89 7.58 o -1 1 2 873.87 912.55 15.13 o 0 1 2 0.53 0.95 0.21 o 1 1 2 158.81 142.55 2.91 o 2 1 2 4.17 5.38 0.24 o 3 1 2 108.67 107.21 1.80 o 4 1 2 175.87 177.45 2.90 o 5 1 2 82.97 78.74 1.91 o 6 1 2 0.98 0.83 0.80 o 7 1 2 21.27 23.97 1.71 o -7 2 2 12.96 13.79 0.92 o -6 2 2 157.52 153.23 4.12 o -5 2 2 122.34 121.66 3.31 o -4 2 2 12.07 10.45 0.71 o -3 2 2 0.66 0.30 0.33 o -2 2 2 12.11 19.43 1.77 o -1 2 2 58.67 68.71 1.30 o 0 2 2 1385.74 1608.11 29.02 o 1 2 2 2318.90 2563.84 49.43 o 2 2 2 322.70 330.84 5.65 o 3 2 2 938.14 955.82 14.42 o 4 2 2 26.23 23.76 0.62 o 5 2 2 224.46 234.20 8.08 o 6 2 2 1.57 2.06 1.47 o 7 2 2 31.30 35.96 2.21 o -7 3 2 61.24 64.90 2.22 o -6 3 2 14.65 14.80 0.92 o -5 3 2 232.57 232.17 5.90 o -4 3 2 135.34 132.44 3.51 o -3 3 2 7.01 7.50 0.49 o -2 3 2 3.83 7.19 0.43 o -1 3 2 274.37 322.15 6.38 o 0 3 2 1456.40 1833.35 30.35 o 1 3 2 392.14 415.23 8.22 o 2 3 2 1000.67 1061.58 17.69 o 3 3 2 375.40 369.85 5.78 o 4 3 2 877.81 896.31 24.87 o 5 3 2 1.18 1.07 0.45 o 6 3 2 82.34 90.67 2.58 o -7 4 2 0.82 1.74 0.69 o -6 4 2 67.37 65.05 2.20 o -5 4 2 81.72 81.15 3.34 o -4 4 2 0.01 -0.62 0.37 o -3 4 2 32.21 30.99 1.00 o -2 4 2 3.48 4.01 0.43 o -1 4 2 61.57 54.33 1.36 o 0 4 2 471.68 530.74 10.33 o 1 4 2 245.85 284.09 5.87 o 2 4 2 92.18 88.04 1.78 o 3 4 2 223.28 231.47 4.33 o 4 4 2 0.02 0.29 0.46 o 5 4 2 56.27 50.38 1.97 o 6 4 2 3.29 2.93 0.75 o -6 5 2 0.05 -1.16 0.59 o -5 5 2 16.31 15.57 0.79 o -4 5 2 142.36 141.96 3.25 o -3 5 2 53.31 51.62 1.45 o -2 5 2 190.54 202.89 5.30 o -1 5 2 187.54 202.30 5.13 o 0 5 2 52.90 53.66 1.45 o 1 5 2 22.86 22.65 1.10 o 2 5 2 23.06 21.02 1.07 o 3 5 2 5.96 4.90 1.15 o 4 5 2 24.09 24.28 1.28 o 5 5 2 74.92 71.84 2.58 o -5 6 2 45.54 43.12 1.45 o -4 6 2 7.64 8.84 0.70 o -3 6 2 66.14 67.08 2.75 o -2 6 2 23.00 21.12 1.55 o -1 6 2 180.17 181.99 4.77 o 0 6 2 186.39 184.40 5.07 o 1 6 2 0.08 0.57 0.55 o 2 6 2 9.52 10.19 0.86 o 3 6 2 7.35 11.46 1.06 o 4 6 2 16.19 15.54 1.12 o -3 7 2 4.03 4.00 0.90 o -2 7 2 23.96 21.38 1.10 o -1 7 2 90.04 89.55 4.00 o 0 7 2 29.37 30.74 2.13 o 1 7 2 61.47 58.97 2.19 o 2 7 2 61.23 65.24 3.34 o 3 7 2 41.89 40.59 1.83 o -8 0 3 50.83 55.02 2.89 o -7 0 3 50.06 46.66 2.47 o -6 0 3 294.76 279.96 9.89 o -5 0 3 637.52 592.78 19.74 o -4 0 3 103.26 93.62 2.51 o -3 0 3 796.17 717.68 16.94 o -2 0 3 700.02 809.73 19.05 o -1 0 3 1943.04 1896.89 44.29 o 0 0 3 127.82 115.26 2.87 o 1 0 3 78.28 75.06 2.93 o 2 0 3 14.04 13.72 0.49 o 3 0 3 17.08 14.98 0.57 o 4 0 3 67.01 62.34 1.90 o 5 0 3 0.02 -0.24 0.41 o -8 1 3 5.92 7.46 0.89 o -7 1 3 52.29 48.78 1.81 o -6 1 3 43.22 44.67 1.95 o -5 1 3 210.47 197.51 5.03 o -4 1 3 492.47 487.06 11.47 o -3 1 3 36.23 39.97 0.85 o -2 1 3 699.67 702.43 12.30 o -1 1 3 50.06 56.25 5.49 o 0 1 3 0.14 1.90 0.45 o 1 1 3 1.83 4.56 0.24 o 2 1 3 0.03 -0.25 0.15 o 3 1 3 13.14 11.28 0.47 o 4 1 3 167.25 167.45 3.16 o 5 1 3 108.74 112.00 3.20 o 6 1 3 4.52 6.73 1.13 o -7 2 3 6.68 6.48 1.06 o -6 2 3 74.73 71.04 2.26 o -5 2 3 50.65 47.65 1.66 o -4 2 3 13.58 12.75 0.77 o -3 2 3 2.97 3.66 0.28 o -2 2 3 3.67 2.18 0.25 o -1 2 3 7.09 6.90 0.41 o 0 2 3 111.88 101.24 2.06 o 1 2 3 561.79 600.67 11.80 o 2 2 3 0.05 0.69 0.30 o 3 2 3 526.85 535.69 11.81 o 4 2 3 96.14 97.99 2.03 o 5 2 3 117.89 125.38 3.58 o 6 2 3 41.05 45.02 1.77 o -7 3 3 14.28 14.65 0.97 o -6 3 3 12.09 12.53 0.88 o -5 3 3 53.35 50.08 1.74 o -4 3 3 19.72 19.93 1.01 o -3 3 3 14.49 13.87 0.77 o -2 3 3 2.15 1.40 0.37 o -1 3 3 123.01 113.14 1.90 o 0 3 3 385.54 457.88 7.77 o 1 3 3 22.56 34.69 2.46 o 2 3 3 295.25 308.05 6.32 o 3 3 3 0.28 -0.15 0.33 o 4 3 3 470.98 461.51 9.52 o 5 3 3 106.80 99.71 2.56 o 6 3 3 56.02 59.91 1.83 o -7 4 3 0.01 0.27 0.65 o -6 4 3 96.97 93.56 7.91 o -5 4 3 91.08 88.63 2.69 o -4 4 3 1.87 1.66 0.61 o -3 4 3 42.18 44.03 1.25 o -2 4 3 5.44 6.41 0.50 o -1 4 3 104.97 97.94 1.74 o 0 4 3 130.22 129.55 2.46 o 1 4 3 79.41 90.23 2.19 o 2 4 3 12.52 11.79 0.66 o 3 4 3 171.52 170.10 3.33 o 4 4 3 32.69 33.99 1.22 o 5 4 3 35.54 32.78 1.24 o -6 5 3 44.75 44.64 2.96 o -5 5 3 125.19 120.56 4.01 o -4 5 3 285.21 272.35 6.88 o -3 5 3 16.31 16.47 0.75 o -2 5 3 313.26 317.45 7.77 o -1 5 3 50.11 59.41 1.60 o 0 5 3 14.29 11.09 0.83 o 1 5 3 20.58 23.03 1.47 o 2 5 3 1.62 0.87 0.43 o 3 5 3 18.30 16.02 1.01 o 4 5 3 39.72 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1 4 0.72 0.37 0.17 o 2 1 4 20.06 15.37 0.45 o 3 1 4 6.02 6.74 0.64 o 4 1 4 191.33 191.88 3.61 o 5 1 4 78.18 79.02 5.90 o -7 2 4 10.20 10.59 0.90 o -6 2 4 96.42 89.11 2.72 o -5 2 4 41.08 40.99 1.23 o -4 2 4 13.15 12.33 0.62 o -3 2 4 4.40 4.80 0.33 o -2 2 4 57.55 49.82 1.07 o -1 2 4 3.03 2.57 0.27 o 0 2 4 704.64 707.69 11.87 o 1 2 4 92.70 90.66 2.07 o 2 2 4 281.19 273.05 5.60 o 3 2 4 140.83 139.73 3.83 o 4 2 4 0.13 0.85 0.37 o 5 2 4 1.15 0.69 0.48 o 6 2 4 3.49 4.29 1.05 o -7 3 4 22.87 22.00 1.18 o -6 3 4 7.38 8.55 0.85 o -5 3 4 47.82 47.41 1.70 o -4 3 4 6.63 6.26 0.60 o -3 3 4 17.61 16.64 0.63 o -2 3 4 11.91 10.98 0.50 o -1 3 4 647.95 697.60 11.75 o 0 3 4 93.27 94.10 2.20 o 1 3 4 292.98 296.51 6.48 o 2 3 4 6.68 8.22 0.57 o 3 3 4 183.68 178.87 3.57 o 4 3 4 38.97 40.66 1.12 o 5 3 4 1.81 1.71 0.55 o -6 4 4 30.62 34.79 2.09 o -5 4 4 136.85 127.78 3.61 o -4 4 4 17.65 19.90 1.07 o -3 4 4 95.03 98.83 2.79 o -2 4 4 47.44 51.02 1.21 o -1 4 4 135.37 125.79 2.43 o 0 4 4 273.20 279.19 6.20 o 1 4 4 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