#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:17:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180776 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010754.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_2010754_Fobs loop_ _publ_author_name 'Kumaradhas, P.' 'Levendis, D. C.' 'Koritsanszky, T.' _publ_section_title ; The low-temperature study of D- and DL-camphoric anhydride ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e103 _journal_page_last e104 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.968 _cell_angle_gamma 90.000 _cell_length_a 6.4152 _cell_length_b 11.4413 _cell_length_c 12.5623 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file qb0154IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title P2(1)/n _shelx_refln_list_code 4 _shelx_f_calc_maximum 67.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 267.25 323.73 2.06 o 4 0 0 17.97 11.37 0.19 o 6 0 0 14.60 10.29 0.17 o 1 1 0 354.34 339.10 0.96 o 2 1 0 3424.79 3281.33 7.67 o 3 1 0 164.46 192.47 0.66 o 4 1 0 152.71 169.63 0.56 o 5 1 0 0.14 0.34 0.07 o 6 1 0 102.29 95.32 0.45 o 7 1 0 0.59 0.50 0.08 o 1 2 0 320.53 305.87 0.79 o 2 2 0 4.68 1.68 0.09 o 3 2 0 534.23 552.04 1.31 o 4 2 0 173.70 183.67 0.62 o 5 2 0 370.57 367.50 0.91 o 6 2 0 0.76 0.18 0.07 o 7 2 0 144.13 137.57 0.77 o 1 3 0 0.39 0.23 0.06 o 2 3 0 294.40 316.91 0.89 o 3 3 0 704.79 729.04 1.58 o 4 3 0 265.86 257.53 0.74 o 5 3 0 65.41 61.25 0.35 o 6 3 0 16.29 18.85 0.23 o 7 3 0 10.75 10.85 0.17 o 0 4 0 2572.17 2515.65 6.47 o 1 4 0 237.16 224.82 0.52 o 2 4 0 1.12 2.00 0.13 o 3 4 0 44.83 48.53 0.21 o 4 4 0 68.18 72.19 0.36 o 5 4 0 202.27 191.52 0.89 o 6 4 0 1.33 1.90 0.11 o 7 4 0 0.95 0.42 0.10 o 1 5 0 53.43 56.39 0.22 o 2 5 0 0.07 0.70 0.28 o 3 5 0 82.99 77.57 0.34 o 4 5 0 0.02 0.39 0.07 o 5 5 0 191.28 180.49 1.23 o 6 5 0 0.99 1.40 0.12 o 7 5 0 2.74 3.44 0.15 o 0 6 0 296.63 325.61 0.94 o 1 6 0 217.43 269.37 0.69 o 2 6 0 1.00 0.94 0.06 o 3 6 0 254.61 232.75 0.86 o 4 6 0 202.31 199.79 1.31 o 5 6 0 1.36 1.17 0.11 o 6 6 0 8.38 8.17 0.17 o 7 6 0 11.76 13.90 0.19 o 1 7 0 39.72 46.35 0.20 o 2 7 0 664.53 663.92 1.83 o 3 7 0 11.89 9.48 0.12 o 4 7 0 68.98 76.64 0.60 o 5 7 0 318.47 315.25 1.85 o 6 7 0 237.52 242.87 0.91 o 0 8 0 389.57 381.01 1.15 o 1 8 0 222.52 215.75 0.62 o 2 8 0 54.88 61.49 0.31 o 3 8 0 939.31 890.23 3.08 o 4 8 0 439.15 432.64 2.13 o 5 8 0 89.55 85.44 0.59 o 6 8 0 3.70 3.59 0.12 o 1 9 0 204.32 210.67 0.62 o 2 9 0 482.76 494.99 1.51 o 3 9 0 61.55 59.94 0.42 o 4 9 0 22.97 21.10 0.22 o 5 9 0 14.23 14.71 0.18 o 6 9 0 35.64 43.27 0.31 o 0 10 0 16.82 14.63 0.22 o 1 10 0 248.18 227.31 0.81 o 2 10 0 102.91 111.81 0.58 o 3 10 0 116.34 104.12 0.64 o 4 10 0 35.11 31.40 0.30 o 5 10 0 0.12 0.32 0.07 o 1 11 0 7.95 6.39 0.14 o 2 11 0 45.97 43.85 0.36 o 3 11 0 109.17 108.25 0.66 o 4 11 0 4.23 5.03 0.11 o 5 11 0 0.32 0.02 0.08 o 0 12 0 0.21 0.21 0.13 o 1 12 0 25.54 25.26 0.27 o 2 12 0 0.52 0.95 0.12 o 3 12 0 21.86 25.40 0.23 o 4 12 0 53.97 55.59 0.31 o 1 13 0 37.30 37.14 0.36 o 2 13 0 200.65 206.57 0.86 o 3 13 0 80.37 82.60 0.44 o 0 14 0 15.98 16.15 0.36 o 1 14 0 63.59 67.06 0.43 o -7 0 1 7.12 4.56 0.12 o -5 0 1 10.53 15.50 0.21 o -3 0 1 209.45 232.24 1.19 o 1 0 1 362.11 364.29 1.14 o 3 0 1 8.08 8.59 0.13 o 5 0 1 391.77 391.40 1.67 o 7 0 1 0.06 0.18 0.10 o -7 1 1 157.35 153.78 0.74 o -6 1 1 339.68 333.36 1.11 o -5 1 1 108.02 103.52 0.47 o -4 1 1 287.31 272.24 0.86 o -3 1 1 1259.20 1297.39 2.83 o -2 1 1 1195.28 1212.17 2.76 o -1 1 1 1386.51 1315.75 3.10 o 0 1 1 385.02 367.80 0.84 o 1 1 1 3342.12 3087.86 6.52 o 2 1 1 2052.62 2028.64 4.80 o 3 1 1 4058.04 4174.75 9.68 o 4 1 1 67.88 60.02 0.27 o 5 1 1 87.74 84.18 0.38 o 6 1 1 1.33 1.10 0.07 o 7 1 1 0.88 -0.01 0.08 o -7 2 1 22.36 25.18 0.33 o -6 2 1 0.78 1.28 0.15 o -5 2 1 73.07 70.23 0.34 o -4 2 1 51.58 53.68 0.26 o -3 2 1 72.66 82.44 0.31 o -2 2 1 106.72 105.62 0.33 o -1 2 1 4219.40 4052.92 10.83 o 0 2 1 829.25 815.78 1.83 o 1 2 1 2.68 7.00 0.05 o 2 2 1 2438.99 2450.05 5.08 o 3 2 1 167.72 174.11 0.61 o 4 2 1 12.62 7.86 0.09 o 5 2 1 2.32 1.64 0.07 o 6 2 1 188.98 160.77 0.88 o 7 2 1 3.78 2.89 0.12 o -7 3 1 0.85 0.88 0.11 o -6 3 1 188.35 177.33 1.12 o -5 3 1 4.35 5.22 0.11 o -4 3 1 190.98 177.57 0.58 o -3 3 1 90.57 95.40 0.44 o -2 3 1 10.90 9.19 0.07 o -1 3 1 391.10 397.90 0.98 o 0 3 1 30.17 35.67 0.15 o 1 3 1 2892.20 2733.74 4.89 o 2 3 1 59.14 57.81 0.22 o 3 3 1 24.05 31.90 0.17 o 4 3 1 11.85 14.45 0.12 o 5 3 1 81.77 93.93 0.50 o 6 3 1 5.10 5.84 0.12 o 7 3 1 22.62 27.69 0.29 o -7 4 1 0.01 0.16 0.11 o -6 4 1 14.77 13.00 0.21 o -5 4 1 307.66 308.02 1.31 o -4 4 1 71.56 69.07 0.37 o -3 4 1 344.15 369.30 1.00 o -2 4 1 83.05 81.84 0.28 o -1 4 1 0.00 0.36 0.03 o 0 4 1 1206.44 1220.46 2.32 o 1 4 1 175.38 185.20 0.45 o 2 4 1 14.27 18.32 0.12 o 3 4 1 5.11 6.08 0.08 o 4 4 1 0.02 0.44 0.06 o 5 4 1 66.66 67.54 0.37 o 6 4 1 6.88 9.06 0.16 o 7 4 1 2.02 2.34 0.11 o -7 5 1 146.24 161.03 0.77 o -6 5 1 1.24 1.70 0.11 o -5 5 1 22.00 22.36 0.29 o -4 5 1 9.00 8.47 0.12 o -3 5 1 11.69 10.92 0.12 o -2 5 1 14.05 20.40 0.11 o -1 5 1 35.63 38.85 0.18 o 0 5 1 539.98 574.57 1.31 o 1 5 1 16.37 18.86 0.11 o 2 5 1 103.32 103.79 0.34 o 3 5 1 0.36 0.69 0.07 o 4 5 1 75.51 74.48 0.41 o 5 5 1 61.92 56.25 0.45 o 6 5 1 146.44 146.99 0.93 o 7 5 1 8.86 9.55 0.17 o -7 6 1 2.58 3.01 0.12 o -6 6 1 3.11 3.80 0.13 o -5 6 1 60.46 58.03 0.50 o -4 6 1 1406.20 1337.86 5.15 o -3 6 1 220.59 207.16 0.69 o -2 6 1 82.05 95.34 0.36 o -1 6 1 375.36 393.80 0.93 o 0 6 1 4.19 8.81 0.14 o 1 6 1 29.72 31.00 0.14 o 2 6 1 4.35 4.13 0.06 o 3 6 1 481.13 497.77 1.46 o 4 6 1 140.84 144.21 0.66 o 5 6 1 172.48 172.95 1.03 o 6 6 1 79.69 82.37 0.65 o 7 6 1 7.01 9.34 0.17 o -6 7 1 1.52 1.72 0.12 o -5 7 1 120.86 116.75 0.84 o -4 7 1 7.42 7.48 0.14 o -3 7 1 23.71 21.65 0.18 o -2 7 1 0.06 0.87 0.07 o -1 7 1 164.54 178.39 0.48 o 0 7 1 725.71 782.65 1.59 o 1 7 1 552.43 522.56 1.00 o 2 7 1 328.55 331.37 0.93 o 3 7 1 374.22 388.35 1.22 o 4 7 1 562.13 521.76 2.23 o 5 7 1 30.45 33.47 0.33 o 6 7 1 3.44 2.76 0.13 o -6 8 1 111.19 119.82 0.68 o -5 8 1 28.87 27.84 0.31 o -4 8 1 153.77 138.75 0.89 o -3 8 1 587.49 591.78 2.58 o -2 8 1 23.50 21.90 0.18 o -1 8 1 55.82 56.26 0.27 o 0 8 1 23.31 23.15 0.14 o 1 8 1 1.65 1.92 0.07 o 2 8 1 148.18 143.14 0.54 o 3 8 1 147.51 163.00 0.69 o 4 8 1 19.26 16.46 0.20 o 5 8 1 331.02 330.48 1.55 o 6 8 1 5.34 5.16 0.13 o -6 9 1 49.80 54.38 0.33 o -5 9 1 38.92 39.68 0.36 o -4 9 1 0.66 1.07 0.08 o -3 9 1 27.80 27.29 0.30 o -2 9 1 281.23 266.64 1.03 o -1 9 1 320.89 327.78 0.89 o 0 9 1 889.51 867.14 2.11 o 1 9 1 146.04 160.40 0.58 o 2 9 1 182.86 170.34 0.62 o 3 9 1 29.72 30.27 0.26 o 4 9 1 8.58 8.77 0.17 o 5 9 1 24.85 26.52 0.26 o 6 9 1 222.74 237.45 0.86 o -5 10 1 40.18 43.18 0.28 o -4 10 1 143.88 142.29 0.95 o -3 10 1 19.53 18.91 0.22 o -2 10 1 15.96 15.95 0.20 o -1 10 1 29.54 31.37 0.23 o 0 10 1 55.67 46.66 0.29 o 1 10 1 140.56 158.42 0.69 o 2 10 1 236.32 225.37 1.03 o 3 10 1 20.42 20.97 0.26 o 4 10 1 41.64 39.31 0.36 o 5 10 1 0.00 0.26 0.08 o -5 11 1 7.34 7.63 0.13 o -4 11 1 25.36 26.63 0.23 o -3 11 1 101.42 104.23 0.67 o -2 11 1 0.08 0.11 0.07 o -1 11 1 78.65 83.01 0.72 o 0 11 1 108.16 99.46 0.49 o 1 11 1 41.63 41.95 0.36 o 2 11 1 81.65 78.92 0.51 o 3 11 1 29.21 29.79 0.31 o 4 11 1 99.59 104.11 0.56 o 5 11 1 40.03 40.58 0.28 o -4 12 1 2.59 2.71 0.09 o -3 12 1 39.97 43.40 0.30 o -2 12 1 10.61 11.49 0.24 o -1 12 1 19.44 21.96 0.31 o 0 12 1 1.54 2.29 0.11 o 1 12 1 8.24 7.72 0.17 o 2 12 1 0.51 0.27 0.11 o 3 12 1 13.90 13.12 0.17 o 4 12 1 0.81 0.62 0.09 o -3 13 1 0.39 0.28 0.10 o -2 13 1 18.33 17.59 0.22 o -1 13 1 81.91 82.15 0.56 o 0 13 1 8.49 9.77 0.17 o 1 13 1 102.33 110.66 0.60 o 2 13 1 105.83 107.92 0.56 o 3 13 1 0.03 -0.08 0.10 o -1 14 1 28.79 32.69 0.30 o 0 14 1 0.95 1.31 0.11 o 1 14 1 25.76 26.81 0.28 o -6 0 2 169.98 161.78 0.85 o -4 0 2 240.86 228.88 1.13 o -2 0 2 917.17 924.34 3.99 o 2 0 2 815.98 919.72 3.27 o 4 0 2 219.23 243.75 1.08 o 6 0 2 28.20 21.98 0.27 o -7 1 2 0.30 1.39 0.15 o -6 1 2 131.93 124.92 0.58 o -5 1 2 43.29 45.89 0.31 o -4 1 2 169.61 172.70 0.58 o -3 1 2 365.26 353.22 1.19 o -2 1 2 3063.69 2938.02 6.12 o -1 1 2 449.58 447.16 1.03 o 1 1 2 69.70 63.10 0.18 o 2 1 2 1477.37 1504.34 3.37 o 3 1 2 1757.21 1762.12 4.47 o 4 1 2 174.95 183.86 0.61 o 5 1 2 68.94 72.35 0.34 o 6 1 2 14.05 9.91 0.13 o 7 1 2 102.67 95.20 0.56 o -7 2 2 0.08 -0.13 0.13 o -6 2 2 0.80 1.08 0.09 o -5 2 2 162.94 164.17 0.60 o -4 2 2 476.85 458.03 1.17 o -3 2 2 419.83 404.94 1.09 o -2 2 2 1063.87 1066.26 2.27 o -1 2 2 1388.81 1347.48 2.99 o 0 2 2 3089.29 2993.20 7.06 o 1 2 2 2255.51 2200.61 4.55 o 2 2 2 518.06 589.41 1.71 o 3 2 2 537.63 565.28 1.58 o 4 2 2 1.30 0.89 0.08 o 5 2 2 51.80 59.86 0.34 o 6 2 2 49.41 34.79 0.31 o 7 2 2 145.05 150.57 0.83 o -7 3 2 0.21 0.30 0.12 o -6 3 2 338.53 323.51 1.82 o -5 3 2 561.86 548.02 2.56 o -4 3 2 874.41 867.31 2.18 o -3 3 2 342.48 321.69 0.82 o -2 3 2 630.94 683.71 1.66 o -1 3 2 491.92 481.08 1.26 o 0 3 2 1284.15 1244.17 2.93 o 1 3 2 288.12 291.15 0.79 o 2 3 2 519.81 533.96 1.64 o 3 3 2 409.95 458.05 1.23 o 4 3 2 49.84 44.68 0.24 o 5 3 2 280.75 298.77 1.27 o 6 3 2 9.04 10.06 0.17 o 7 3 2 14.04 10.70 0.18 o -7 4 2 18.06 19.30 0.26 o -6 4 2 0.83 1.19 0.11 o -5 4 2 0.00 0.88 0.12 o -4 4 2 225.47 219.24 0.73 o -3 4 2 26.01 27.77 0.14 o -2 4 2 189.67 179.87 0.53 o -1 4 2 1494.06 1526.27 3.12 o 0 4 2 199.01 196.89 0.56 o 1 4 2 361.95 357.28 0.96 o 2 4 2 177.78 184.54 0.55 o 3 4 2 201.42 193.23 0.58 o 4 4 2 17.69 18.38 0.16 o 5 4 2 79.89 68.78 0.38 o 6 4 2 0.01 0.69 0.09 o 7 4 2 78.51 78.86 0.47 o -7 5 2 56.97 58.89 0.43 o -6 5 2 52.55 55.08 0.55 o -5 5 2 100.91 92.86 0.70 o -4 5 2 4.23 3.56 0.09 o -3 5 2 41.35 42.12 0.18 o -2 5 2 2407.29 2477.73 4.96 o -1 5 2 2483.52 2598.10 5.07 o 0 5 2 26.34 26.21 0.15 o 1 5 2 362.78 400.52 0.99 o 2 5 2 340.44 351.98 0.79 o 3 5 2 0.12 0.11 0.05 o 4 5 2 307.86 302.34 0.97 o 5 5 2 155.71 155.83 0.76 o 6 5 2 70.38 74.35 0.61 o 7 5 2 8.16 7.44 0.17 o -7 6 2 3.68 4.90 0.15 o -6 6 2 19.09 19.85 0.30 o -5 6 2 141.71 134.98 0.98 o -4 6 2 1231.53 1243.99 4.59 o -3 6 2 246.01 245.26 0.99 o -2 6 2 80.42 83.93 0.30 o -1 6 2 107.74 121.28 0.38 o 0 6 2 1.35 2.00 0.05 o 1 6 2 380.02 387.75 0.91 o 2 6 2 291.13 307.47 0.84 o 3 6 2 102.66 113.88 0.49 o 4 6 2 74.09 75.78 0.41 o 5 6 2 175.56 178.10 0.95 o 6 6 2 2.53 2.27 0.15 o 7 6 2 14.41 18.26 0.23 o -6 7 2 214.61 211.20 1.09 o -5 7 2 0.24 0.11 0.08 o -4 7 2 0.00 0.43 0.09 o -3 7 2 278.75 259.85 1.04 o -2 7 2 12.00 12.74 0.13 o -1 7 2 1292.34 1352.26 2.75 o 0 7 2 19.24 20.98 0.14 o 1 7 2 31.38 25.27 0.14 o 2 7 2 93.35 99.07 0.50 o 3 7 2 16.76 16.41 0.15 o 4 7 2 87.79 83.92 0.47 o 5 7 2 11.58 10.21 0.18 o 6 7 2 3.78 5.58 0.16 o -6 8 2 0.69 1.13 0.12 o -5 8 2 8.49 7.99 0.15 o -4 8 2 260.63 254.13 1.40 o -3 8 2 38.55 42.93 0.34 o -2 8 2 153.39 157.61 0.61 o -1 8 2 6.90 8.09 0.11 o 0 8 2 41.49 37.87 0.23 o 1 8 2 183.03 194.16 0.71 o 2 8 2 0.18 0.42 0.07 o 3 8 2 414.64 394.94 1.42 o 4 8 2 71.44 71.16 0.52 o 5 8 2 77.43 79.44 0.72 o 6 8 2 4.96 6.62 0.17 o -6 9 2 11.76 13.23 0.22 o -5 9 2 75.54 77.23 0.49 o -4 9 2 3.91 3.60 0.12 o -3 9 2 37.42 38.90 0.34 o -2 9 2 0.92 0.74 0.42 o -1 9 2 13.27 15.81 0.16 o 0 9 2 26.94 29.36 0.20 o 1 9 2 26.04 34.92 0.25 o 2 9 2 23.04 25.14 0.22 o 3 9 2 329.49 327.09 2.08 o 4 9 2 78.61 74.26 0.55 o 5 9 2 72.70 74.46 0.45 o 6 9 2 59.02 71.21 0.44 o -5 10 2 1.46 1.24 0.09 o -4 10 2 8.87 8.91 0.17 o -3 10 2 1.78 3.27 0.10 o -2 10 2 88.18 84.17 0.59 o -1 10 2 0.47 1.04 0.07 o 0 10 2 219.85 210.56 0.93 o 1 10 2 188.91 185.92 0.84 o 2 10 2 204.30 198.36 0.87 o 3 10 2 304.89 291.08 1.50 o 4 10 2 53.29 57.52 0.53 o 5 10 2 86.56 88.36 0.50 o -5 11 2 13.95 17.15 0.20 o -4 11 2 89.77 92.78 0.46 o -3 11 2 0.05 0.21 0.08 o -2 11 2 4.69 3.73 0.12 o -1 11 2 23.37 22.05 0.29 o 0 11 2 16.50 12.21 0.18 o 1 11 2 25.34 22.28 0.26 o 2 11 2 58.12 56.94 0.45 o 3 11 2 39.08 34.97 0.34 o 4 11 2 32.89 34.79 0.28 o -4 12 2 48.49 50.62 0.30 o -3 12 2 62.26 61.56 0.36 o -2 12 2 0.58 0.55 0.10 o -1 12 2 10.90 8.63 0.19 o 0 12 2 117.85 117.79 0.68 o 1 12 2 10.09 10.26 0.19 o 2 12 2 77.88 76.73 0.56 o 3 12 2 2.96 4.44 0.11 o 4 12 2 43.90 47.37 0.30 o -3 13 2 17.20 18.11 0.22 o -2 13 2 204.17 215.68 0.84 o -1 13 2 14.15 14.68 0.21 o 0 13 2 62.33 72.38 0.46 o 1 13 2 46.00 49.40 0.37 o 2 13 2 60.80 64.19 0.40 o 3 13 2 4.20 4.13 0.14 o -1 14 2 2.76 2.45 0.12 o 0 14 2 85.55 87.39 0.50 o 1 14 2 55.54 60.90 0.44 o -7 0 3 14.83 14.52 0.27 o -5 0 3 71.41 75.95 0.56 o -3 0 3 768.13 733.88 2.80 o -1 0 3 1.01 0.25 0.08 o 1 0 3 314.34 335.65 1.00 o 3 0 3 1048.98 1087.89 3.68 o 5 0 3 124.14 110.55 0.69 o 7 0 3 0.15 0.31 0.13 o -7 1 3 117.82 118.85 0.94 o -6 1 3 10.79 10.30 0.15 o -5 1 3 388.93 383.50 1.22 o -4 1 3 0.29 0.18 0.05 o -3 1 3 366.57 377.57 1.41 o -2 1 3 28.90 28.69 0.12 o -1 1 3 0.68 0.88 0.02 o 0 1 3 201.25 199.93 0.54 o 1 1 3 161.01 163.89 0.45 o 2 1 3 772.40 777.24 1.79 o 3 1 3 38.07 41.16 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