#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200233.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_2200233_Fobs loop_ _publ_author_name 'Lutz, Martin' _publ_section_title ; Lithium orotate monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m103 _journal_page_last m105 _journal_volume 57 _journal_year 2001 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 89.733 _cell_angle_beta 102.717 _cell_angle_gamma 99.601 _cell_length_a 4.9745 _cell_length_b 5.3035 _cell_length_c 6.7548 _exptl_crystal_F_000 92.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file wn6002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M006C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 25.88 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, 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 48.00 42.35 0.85 o 2 0 0 97.58 106.52 1.88 o 3 0 0 13.94 15.36 0.59 o 4 0 0 9.01 9.05 0.41 o 5 0 0 2.16 2.61 0.27 o 6 0 0 5.56 5.21 0.39 o -6 1 0 0.27 0.05 0.21 o -5 1 0 161.97 161.47 3.42 o -4 1 0 56.87 54.60 1.38 o -3 1 0 22.41 21.84 0.63 o -2 1 0 62.24 63.35 1.34 o -1 1 0 219.96 204.85 3.37 o 0 1 0 11.60 10.88 0.23 o 1 1 0 486.18 476.65 7.56 o 2 1 0 18.93 21.64 0.37 o 3 1 0 77.03 83.20 2.08 o 4 1 0 87.68 92.68 2.56 o 5 1 0 1.36 1.16 0.21 o 6 1 0 33.73 35.82 1.69 o -6 2 0 1.53 1.29 0.30 o -5 2 0 27.70 28.94 0.96 o -4 2 0 295.87 276.46 5.71 o -3 2 0 66.68 60.90 1.46 o -2 2 0 42.98 40.84 0.75 o -1 2 0 590.70 599.57 10.18 o 0 2 0 305.70 312.75 6.25 o 1 2 0 140.99 141.79 2.61 o 2 2 0 102.05 100.71 2.28 o 3 2 0 24.62 23.45 0.61 o 4 2 0 11.40 11.48 0.46 o 5 2 0 5.29 4.75 0.34 o 6 2 0 7.26 6.18 0.88 o -6 3 0 20.18 20.52 1.19 o -5 3 0 64.47 64.63 2.07 o -4 3 0 38.95 36.33 1.13 o -3 3 0 26.38 26.55 0.79 o -2 3 0 13.71 12.26 0.33 o -1 3 0 152.01 162.91 4.66 o 0 3 0 240.41 239.73 6.28 o 1 3 0 1.68 1.45 0.08 o 2 3 0 7.46 7.96 0.30 o 3 3 0 4.26 3.94 0.20 o 4 3 0 5.00 4.32 0.26 o 5 3 0 6.18 6.72 0.80 o -6 4 0 13.37 14.38 0.88 o -5 4 0 41.01 43.92 2.02 o -4 4 0 8.50 8.06 0.39 o -3 4 0 8.38 7.13 0.37 o -2 4 0 12.39 11.56 0.38 o -1 4 0 61.70 59.39 1.40 o 0 4 0 87.27 88.74 2.52 o 1 4 0 26.14 27.27 0.75 o 2 4 0 75.64 77.24 1.62 o 3 4 0 14.39 14.79 0.51 o 4 4 0 1.77 1.77 0.27 o 5 4 0 9.50 9.80 0.97 o -5 5 0 53.18 64.47 2.77 o -4 5 0 16.23 16.54 0.84 o -3 5 0 4.44 4.18 0.34 o -2 5 0 18.17 16.99 0.71 o -1 5 0 12.54 12.28 0.76 o 0 5 0 4.00 3.78 0.28 o 1 5 0 7.15 6.93 0.32 o 2 5 0 2.20 1.88 0.20 o 3 5 0 11.92 11.94 0.70 o 4 5 0 6.10 6.64 0.81 o -4 6 0 32.97 37.52 1.94 o -3 6 0 3.87 3.82 0.37 o -2 6 0 30.05 27.02 1.34 o -1 6 0 9.25 8.46 0.53 o 0 6 0 3.05 3.21 0.28 o 1 6 0 48.42 50.47 1.54 o 2 6 0 6.23 6.65 0.48 o 3 6 0 1.15 0.96 0.42 o -3 7 0 2.33 2.72 0.50 o -2 7 0 6.16 5.77 0.71 o -1 7 0 4.23 3.71 0.40 o 0 7 0 1.38 1.06 0.38 o 1 7 0 16.42 15.98 2.44 o -1 -7 1 0.24 0.56 0.34 o 0 -7 1 1.95 1.12 0.43 o 1 -7 1 28.07 29.48 1.62 o 2 -7 1 1.68 2.02 0.46 o 3 -7 1 22.39 23.78 2.58 o -3 -6 1 4.11 4.49 0.80 o -2 -6 1 3.40 3.42 0.36 o -1 -6 1 1.28 1.13 0.22 o 0 -6 1 4.31 4.60 0.33 o 1 -6 1 12.47 13.55 0.70 o 2 -6 1 4.61 4.46 0.39 o 3 -6 1 20.03 20.85 1.29 o 4 -6 1 29.66 33.89 2.54 o -4 -5 1 1.64 0.98 0.53 o -3 -5 1 37.97 38.67 1.75 o -2 -5 1 7.32 7.12 0.39 o -1 -5 1 11.53 11.12 0.45 o 0 -5 1 5.84 5.44 0.26 o 1 -5 1 9.43 9.22 0.40 o 2 -5 1 19.91 18.48 0.71 o 3 -5 1 24.71 24.28 1.01 o 4 -5 1 41.12 44.34 2.35 o 5 -5 1 27.88 29.76 2.29 o -5 -4 1 0.29 0.23 0.70 o -4 -4 1 3.92 3.73 0.30 o -3 -4 1 8.73 8.80 0.57 o -2 -4 1 2.11 1.86 0.14 o -1 -4 1 55.15 53.65 1.50 o 0 -4 1 133.91 139.45 3.26 o 1 -4 1 4.54 3.77 0.39 o 2 -4 1 13.41 11.63 0.37 o 3 -4 1 56.71 56.04 1.96 o 4 -4 1 56.81 56.77 2.04 o 5 -4 1 8.81 8.90 0.55 o 6 -4 1 1.67 1.65 0.39 o -5 -3 1 20.93 20.42 0.96 o -4 -3 1 11.39 11.25 0.47 o -3 -3 1 15.54 15.92 0.53 o -2 -3 1 36.99 37.57 0.73 o -1 -3 1 63.27 65.11 1.14 o 0 -3 1 138.03 138.16 3.49 o 1 -3 1 55.02 56.49 1.38 o 2 -3 1 11.34 9.44 0.25 o 3 -3 1 416.41 389.31 9.27 o 4 -3 1 43.85 42.46 1.22 o 5 -3 1 2.08 2.04 0.26 o 6 -3 1 1.83 2.22 0.37 o -6 -2 1 1.00 0.63 0.33 o -5 -2 1 15.51 15.36 0.92 o -4 -2 1 35.38 37.43 0.95 o -3 -2 1 2.94 3.01 0.13 o -2 -2 1 273.54 285.38 7.04 o -1 -2 1 46.52 47.16 0.71 o 0 -2 1 174.54 173.77 3.17 o 1 -2 1 118.44 116.89 2.09 o 2 -2 1 81.15 81.53 2.08 o 3 -2 1 44.24 41.42 1.24 o 4 -2 1 200.67 195.45 4.66 o 5 -2 1 1.71 1.80 0.24 o 6 -2 1 6.92 6.82 0.49 o -6 -1 1 7.45 7.48 0.50 o -5 -1 1 8.64 8.51 0.41 o -4 -1 1 28.61 27.98 0.94 o -3 -1 1 59.52 59.59 1.19 o -2 -1 1 13.29 14.49 0.27 o 0 -1 1 376.93 350.01 6.81 o 1 -1 1 72.91 70.54 1.23 o 2 -1 1 69.00 79.51 1.57 o 3 -1 1 62.86 58.91 1.59 o 4 -1 1 5.40 5.37 0.32 o 5 -1 1 8.65 9.20 0.37 o 6 -1 1 8.38 8.47 0.60 o -6 0 1 80.01 80.46 2.61 o -5 0 1 25.50 25.07 0.79 o -4 0 1 33.03 33.61 0.77 o -3 0 1 26.48 26.74 0.55 o -2 0 1 238.89 242.30 4.78 o -1 0 1 86.74 79.13 1.27 o 0 0 1 346.17 325.72 13.96 o 1 0 1 143.69 144.33 2.43 o 2 0 1 35.02 37.93 0.77 o 3 0 1 364.40 386.43 10.17 o 4 0 1 9.37 8.90 0.30 o 5 0 1 43.83 43.87 1.34 o 6 0 1 0.64 0.60 0.33 o -6 1 1 25.24 26.54 0.94 o -5 1 1 162.57 158.44 3.69 o -4 1 1 101.58 99.58 2.75 o -3 1 1 7.93 8.01 0.30 o -2 1 1 669.66 672.40 10.84 o -1 1 1 406.18 386.81 6.15 o 0 1 1 116.94 115.58 1.96 o 1 1 1 127.73 128.68 2.00 o 2 1 1 136.28 137.60 2.70 o 3 1 1 1.12 1.83 0.17 o 4 1 1 9.20 8.92 0.32 o 5 1 1 11.43 10.10 0.49 o 6 1 1 17.24 14.40 1.02 o -6 2 1 28.91 29.12 1.12 o -5 2 1 7.07 6.80 0.30 o -4 2 1 60.19 58.63 1.35 o -3 2 1 7.80 9.31 0.25 o -2 2 1 216.15 225.85 3.99 o -1 2 1 388.45 403.64 6.24 o 0 2 1 26.98 29.86 0.57 o 1 2 1 34.80 36.83 0.74 o 2 2 1 83.75 82.88 1.78 o 3 2 1 21.60 21.42 0.53 o 4 2 1 18.28 17.93 0.83 o 5 2 1 8.13 8.41 0.82 o -6 3 1 15.68 17.19 0.81 o -5 3 1 3.31 3.50 0.29 o -4 3 1 26.62 26.57 0.72 o -3 3 1 6.09 6.25 0.24 o -2 3 1 201.35 195.31 4.60 o -1 3 1 189.66 191.06 3.90 o 0 3 1 14.49 15.14 0.73 o 1 3 1 79.84 82.67 1.72 o 2 3 1 53.99 57.97 1.38 o 3 3 1 1.66 1.52 0.15 o 4 3 1 31.27 33.10 1.17 o 5 3 1 0.84 0.99 0.36 o -6 4 1 60.22 70.57 3.48 o -5 4 1 5.89 5.66 0.40 o -4 4 1 2.04 2.89 0.25 o -3 4 1 12.61 9.42 0.44 o -2 4 1 53.96 50.93 1.53 o -1 4 1 1.30 1.67 0.15 o 0 4 1 0.31 0.35 0.06 o 1 4 1 12.44 12.55 0.35 o 2 4 1 37.71 38.01 1.15 o 3 4 1 7.34 8.13 0.42 o 4 4 1 2.11 2.39 0.40 o -5 5 1 23.16 26.62 1.41 o -4 5 1 26.14 27.42 1.77 o -3 5 1 54.52 48.92 2.29 o -2 5 1 9.90 8.11 0.42 o -1 5 1 8.85 9.59 0.98 o 0 5 1 81.99 82.83 2.98 o 1 5 1 13.43 13.90 0.56 o 2 5 1 7.00 7.31 0.39 o 3 5 1 0.15 0.37 0.31 o 4 5 1 10.58 10.10 1.08 o -5 6 1 2.20 2.42 0.50 o -4 6 1 6.71 8.55 0.61 o -3 6 1 9.21 8.51 0.59 o -2 6 1 14.01 12.32 0.83 o -1 6 1 1.39 1.70 0.42 o 0 6 1 37.06 39.46 1.35 o 1 6 1 110.02 118.74 3.89 o 2 6 1 12.11 14.16 0.83 o -3 7 1 0.64 0.33 0.34 o -2 7 1 8.97 9.91 0.70 o -1 7 1 2.11 2.33 0.41 o 0 7 1 31.86 34.07 2.26 o -1 -7 2 5.86 4.88 0.48 o 0 -7 2 1.48 1.28 0.52 o 1 -7 2 0.62 0.48 0.35 o 2 -7 2 11.14 11.57 0.91 o -3 -6 2 0.43 0.66 0.49 o -2 -6 2 6.99 5.88 0.48 o -1 -6 2 2.97 2.96 0.34 o 0 -6 2 0.50 0.37 0.26 o 1 -6 2 22.42 23.64 1.01 o 2 -6 2 13.59 13.64 0.79 o 3 -6 2 10.96 11.36 0.90 o 4 -6 2 45.44 51.32 3.07 o -4 -5 2 5.11 3.27 0.98 o -3 -5 2 4.87 4.55 0.53 o -2 -5 2 8.56 8.10 0.52 o -1 -5 2 74.96 80.03 2.23 o 0 -5 2 3.47 2.83 0.21 o 1 -5 2 25.53 24.40 1.06 o 2 -5 2 22.80 22.71 0.94 o 3 -5 2 33.02 32.35 1.66 o 4 -5 2 0.45 0.28 0.29 o 5 -5 2 5.72 6.05 0.73 o -5 -4 2 4.60 4.19 1.11 o -4 -4 2 0.32 0.28 0.26 o -3 -4 2 4.08 3.70 0.24 o -2 -4 2 14.58 14.60 0.39 o -1 -4 2 45.34 46.26 1.21 o 0 -4 2 32.96 33.51 1.12 o 1 -4 2 12.82 12.53 0.44 o 2 -4 2 269.13 261.77 7.81 o 3 -4 2 92.50 90.45 2.93 o 4 -4 2 5.43 4.55 0.32 o 5 -4 2 0.43 0.40 0.23 o -5 -3 2 8.56 8.31 0.55 o -4 -3 2 6.87 5.81 0.33 o -3 -3 2 72.31 76.95 2.10 o -2 -3 2 55.43 55.89 0.95 o -1 -3 2 166.27 168.17 3.05 o 0 -3 2 53.99 53.49 1.39 o 1 -3 2 70.41 70.68 2.49 o 2 -3 2 11.36 9.99 0.30 o 3 -3 2 147.26 141.72 3.90 o 4 -3 2 3.95 2.96 0.23 o 5 -3 2 1.25 0.83 0.27 o 6 -3 2 34.41 38.68 2.42 o -6 -2 2 12.53 11.52 0.78 o -5 -2 2 19.87 19.83 0.80 o -4 -2 2 10.29 10.79 0.41 o -3 -2 2 21.59 20.52 0.50 o -2 -2 2 631.15 681.18 12.07 o -1 -2 2 230.24 241.87 3.47 o 0 -2 2 3.34 4.60 0.11 o 1 -2 2 175.78 191.08 3.49 o 2 -2 2 105.15 95.93 2.29 o 3 -2 2 7.71 7.09 0.24 o 4 -2 2 2.95 3.07 0.21 o 5 -2 2 34.66 34.14 1.30 o 6 -2 2 9.91 9.87 0.68 o -6 -1 2 12.59 11.97 0.69 o -5 -1 2 18.34 19.46 0.68 o -4 -1 2 2.04 2.36 0.18 o -3 -1 2 82.92 87.44 1.53 o -2 -1 2 93.55 95.79 1.53 o -1 -1 2 351.07 369.70 5.12 o 0 -1 2 180.18 183.21 3.85 o 1 -1 2 19.48 22.24 0.47 o 2 -1 2 527.02 580.20 13.94 o 3 -1 2 1.60 1.40 0.15 o 4 -1 2 32.98 30.10 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2 6 2 3.22 2.58 0.34 o -3 7 2 10.82 10.97 0.85 o -2 7 2 18.19 18.13 1.26 o -1 7 2 3.47 3.17 0.47 o 0 7 2 8.51 7.27 0.67 o 0 -7 3 6.74 7.04 0.66 o 1 -7 3 1.06 0.69 0.39 o -2 -6 3 32.71 32.07 1.54 o -1 -6 3 0.53 0.70 0.24 o 0 -6 3 11.63 10.51 0.67 o 1 -6 3 18.05 19.16 1.32 o 2 -6 3 30.38 32.31 1.51 o 3 -6 3 1.00 0.53 0.41 o -4 -5 3 1.88 1.66 0.48 o -3 -5 3 13.85 12.78 0.98 o -2 -5 3 20.55 21.06 0.89 o -1 -5 3 6.43 5.90 0.34 o 0 -5 3 21.10 21.22 1.14 o 1 -5 3 111.75 117.70 4.77 o 2 -5 3 84.23 88.39 3.38 o 3 -5 3 3.00 3.27 0.43 o 4 -5 3 6.30 5.52 0.67 o -5 -4 3 3.66 3.12 0.56 o -4 -4 3 16.36 15.01 0.84 o -3 -4 3 41.02 41.49 1.69 o -2 -4 3 57.05 59.07 1.54 o -1 -4 3 2.85 2.65 0.16 o 0 -4 3 23.56 21.37 0.87 o 1 -4 3 16.79 15.70 0.53 o 2 -4 3 117.93 116.15 3.77 o 3 -4 3 12.83 11.78 0.55 o 4 -4 3 4.40 3.52 0.36 o 5 -4 3 33.66 37.40 2.73 o -5 -3 3 0.87 0.59 0.31 o -4 -3 3 19.95 19.70 0.77 o -3 -3 3 205.87 219.70 6.03 o -2 -3 3 44.30 48.69 0.89 o -1 -3 3 16.26 17.06 0.39 o 0 -3 3 84.50 83.70 1.73 o 1 -3 3 23.68 22.97 0.64 o 2 -3 3 20.06 18.55 0.51 o 3 -3 3 12.55 10.89 0.49 o 4 -3 3 47.86 49.95 1.76 o 5 -3 3 7.86 7.39 0.65 o -6 -2 3 1.83 3.87 0.70 o -5 -2 3 2.60 2.68 0.32 o -4 -2 3 18.76 19.58 0.63 o -3 -2 3 26.41 26.34 0.66 o -2 -2 3 186.89 197.58 3.30 o -1 -2 3 64.30 66.94 1.06 o 0 -2 3 31.67 37.47 0.74 o 1 -2 3 270.14 295.04 5.33 o 2 -2 3 18.39 18.87 0.44 o 3 -2 3 51.62 45.35 1.19 o 4 -2 3 7.03 6.79 0.32 o 5 -2 3 4.18 4.64 0.56 o -6 -1 3 5.48 4.77 0.43 o -5 -1 3 23.98 24.09 0.89 o -4 -1 3 47.57 47.95 1.27 o -3 -1 3 17.02 17.88 0.41 o -2 -1 3 98.76 96.74 1.71 o -1 -1 3 0.25 0.27 0.06 o 0 -1 3 180.83 194.64 5.46 o 1 -1 3 71.76 81.11 1.49 o 2 -1 3 19.67 18.89 0.49 o 3 -1 3 0.72 0.45 0.13 o 4 -1 3 62.66 56.13 1.95 o 5 -1 3 7.83 7.63 0.45 o -6 0 3 10.42 10.07 0.53 o -5 0 3 0.67 0.64 0.15 o -4 0 3 66.74 68.27 1.42 o -3 0 3 160.64 154.14 3.70 o -2 0 3 174.90 172.95 3.15 o -1 0 3 164.14 163.11 2.42 o 0 0 3 181.27 188.94 6.54 o 1 0 3 2.88 2.48 0.09 o 2 0 3 15.22 15.90 0.39 o 3 0 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