#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013647.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_2013647_Fobs loop_ _publ_author_name 'Maurin, Jan K.' 'Paw\/lowski, Micha\/l' 'Czarnocki, Zbigniew' _publ_section_title ; Pseudosymmetry in ammonium [(carboxymethyl)sulfanyl]acetate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o656 _journal_page_last o658 _journal_volume 59 _journal_year 2003 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.885 _cell_angle_gamma 90.000 _cell_length_a 7.0429 _cell_length_b 4.8135 _cell_length_c 10.9047 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file jz1581IVsup2.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zc39_lowtemp in Pn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.62 _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, 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 -15 19.63 20.78 1.12 o 3 0 -15 45.59 48.17 1.71 o 0 1 -15 75.83 79.03 2.12 o 1 1 -15 12.50 12.46 0.65 o 2 1 -15 98.00 95.17 1.64 o 0 0 -14 213.87 212.15 3.27 o 2 0 -14 7.03 8.05 0.73 o 4 0 -14 0.31 0.35 0.37 o -2 1 -14 9.16 9.46 0.79 o -1 1 -14 15.32 15.95 0.96 o 0 1 -14 8.69 9.09 0.77 o 1 1 -14 84.70 86.16 1.47 o 2 1 -14 2.70 3.09 0.41 o 3 1 -14 107.31 104.12 1.69 o 4 1 -14 6.82 6.31 0.53 o -1 2 -14 0.55 0.83 0.46 o 0 2 -14 63.35 58.67 1.83 o 1 2 -14 2.46 1.81 0.48 o 2 2 -14 25.63 27.23 0.88 o 3 2 -14 2.57 2.55 0.42 o -1 0 -13 103.11 107.93 2.16 o 1 0 -13 90.27 85.76 1.96 o 3 0 -13 12.54 10.63 0.81 o 5 0 -13 41.24 38.91 1.50 o -3 1 -13 2.03 2.29 0.54 o -2 1 -13 147.44 145.72 2.66 o -1 1 -13 2.98 2.79 0.50 o 0 1 -13 2.67 2.75 0.35 o 1 1 -13 13.67 12.69 0.67 o 2 1 -13 60.29 61.76 1.64 o 3 1 -13 5.86 5.28 0.46 o 4 1 -13 212.61 213.44 8.08 o 5 1 -13 8.11 7.24 0.53 o 6 1 -13 45.95 48.56 1.73 o -3 2 -13 18.30 19.47 1.14 o -2 2 -13 31.22 34.77 1.41 o -1 2 -13 73.00 72.37 1.95 o 0 2 -13 3.61 3.83 0.62 o 1 2 -13 128.02 120.18 1.68 o 2 2 -13 2.73 2.27 0.35 o 3 2 -13 82.17 82.58 2.43 o 4 2 -13 1.81 2.16 0.39 o 5 2 -13 40.80 42.60 1.13 o -1 3 -13 1.12 1.21 0.46 o 0 3 -13 72.41 74.28 2.06 o 1 3 -13 7.69 7.13 0.75 o 2 3 -13 57.08 57.34 1.83 o 3 3 -13 48.94 50.85 2.59 o -2 0 -12 37.64 36.87 1.19 o 0 0 -12 148.56 149.34 2.45 o 2 0 -12 176.13 171.97 2.74 o 4 0 -12 55.87 50.72 1.56 o 6 0 -12 5.63 5.64 0.65 o -3 1 -12 69.55 75.45 1.85 o -2 1 -12 24.47 26.25 1.10 o -1 1 -12 155.05 145.76 1.70 o 0 1 -12 9.77 9.43 0.48 o 1 1 -12 11.60 11.01 0.51 o 2 1 -12 66.42 64.91 1.47 o 3 1 -12 10.18 9.49 0.50 o 4 1 -12 26.41 27.26 0.83 o 5 1 -12 181.63 182.62 3.79 o 6 1 -12 2.02 2.11 0.37 o -4 2 -12 76.41 82.06 2.12 o -3 2 -12 12.22 13.18 0.92 o -2 2 -12 57.56 59.56 1.71 o -1 2 -12 10.91 12.46 0.85 o 0 2 -12 213.16 205.93 3.18 o 1 2 -12 26.66 26.28 0.99 o 2 2 -12 226.73 219.92 3.10 o 3 2 -12 1.52 1.36 0.30 o 4 2 -12 111.79 108.71 1.65 o 5 2 -12 38.73 38.07 1.03 o 6 2 -12 44.60 44.78 1.52 o -3 3 -12 37.31 35.54 1.46 o -2 3 -12 4.63 5.72 0.69 o -1 3 -12 50.09 48.35 1.62 o 0 3 -12 26.77 25.73 1.19 o 1 3 -12 70.65 72.56 1.96 o 2 3 -12 8.94 8.38 0.73 o 3 3 -12 121.59 122.64 3.29 o 4 3 -12 5.59 5.75 0.51 o 5 3 -12 46.38 47.90 2.18 o -1 4 -12 30.43 31.99 1.43 o 0 4 -12 5.35 6.22 0.79 o 1 4 -12 1.91 3.04 0.64 o 2 4 -12 2.12 2.16 0.54 o -3 0 -11 73.47 68.69 1.56 o -1 0 -11 164.01 163.84 2.43 o 1 0 -11 10.91 9.15 0.64 o 3 0 -11 280.21 275.93 3.51 o 7 0 -11 39.82 39.56 1.50 o -4 1 -11 14.91 16.33 0.92 o -3 1 -11 3.84 4.16 0.56 o -2 1 -11 273.52 293.90 3.58 o -1 1 -11 14.07 13.47 0.52 o 0 1 -11 257.89 247.18 8.66 o 1 1 -11 2.39 2.05 0.28 o 2 1 -11 136.82 129.33 1.60 o 3 1 -11 2.18 1.70 0.28 o 4 1 -11 4.45 4.58 0.40 o 5 1 -11 24.20 24.32 1.44 o 6 1 -11 121.20 121.24 1.77 o 7 1 -11 5.62 5.67 0.51 o -5 2 -11 95.01 100.43 2.29 o -4 2 -11 2.92 3.56 0.64 o -3 2 -11 165.56 171.18 2.87 o -2 2 -11 3.46 3.68 0.56 o -1 2 -11 63.52 64.43 1.68 o 0 2 -11 75.92 72.72 1.15 o 1 2 -11 159.75 145.69 2.31 o 2 2 -11 0.07 0.10 0.20 o 3 2 -11 206.81 204.57 2.82 o 4 2 -11 3.10 3.19 0.38 o 5 2 -11 45.96 45.98 1.07 o 6 2 -11 26.21 24.75 1.21 o 7 2 -11 18.26 19.39 1.17 o -4 3 -11 56.13 58.67 2.56 o -3 3 -11 121.90 130.99 2.31 o -2 3 -11 45.03 42.88 1.01 o -1 3 -11 14.59 14.53 0.80 o 0 3 -11 61.42 60.16 1.70 o 1 3 -11 75.14 70.75 1.83 o 2 3 -11 41.91 41.85 0.95 o 3 3 -11 50.73 47.81 1.05 o 4 3 -11 100.46 100.36 6.05 o 5 3 -11 20.28 21.79 0.79 o 6 3 -11 66.25 70.93 1.43 o -2 4 -11 2.61 2.45 0.38 o -1 4 -11 127.37 130.37 3.15 o 0 4 -11 5.35 5.13 0.61 o 1 4 -11 67.68 67.47 2.98 o 3 4 -11 3.27 3.60 0.62 o 4 4 -11 2.25 2.87 0.42 o -2 0 -10 305.00 302.94 3.29 o 0 0 -10 65.22 58.87 1.35 o 2 0 -10 5.53 4.87 0.48 o 4 0 -10 550.85 538.15 5.20 o 6 0 -10 151.36 150.23 2.70 o 8 0 -10 91.21 91.28 2.29 o -5 1 -10 38.93 40.01 1.31 o -4 1 -10 53.66 59.50 1.52 o -3 1 -10 52.96 58.35 1.48 o -2 1 -10 42.07 43.22 1.56 o -1 1 -10 203.90 201.09 1.84 o 0 1 -10 0.55 0.70 0.20 o 1 1 -10 223.31 216.17 8.75 o 2 1 -10 3.60 3.38 0.33 o 3 1 -10 91.89 85.44 1.26 o 4 1 -10 51.53 47.90 0.98 o 5 1 -10 35.88 35.93 0.91 o 6 1 -10 6.74 6.34 0.46 o 7 1 -10 23.33 24.73 0.83 o 8 1 -10 0.68 1.05 0.34 o -6 2 -10 86.09 88.30 2.18 o -5 2 -10 33.31 31.51 1.24 o -4 2 -10 182.60 187.33 7.08 o -3 2 -10 1.70 2.27 0.31 o -2 2 -10 219.96 225.38 2.10 o -1 2 -10 131.43 127.82 1.49 o 0 2 -10 86.22 93.63 1.09 o 1 2 -10 8.32 10.14 2.05 o 2 2 -10 64.05 62.97 1.26 o 3 2 -10 20.97 22.04 0.69 o 4 2 -10 151.50 150.04 1.80 o 5 2 -10 25.62 25.49 0.78 o 6 2 -10 19.77 20.46 0.74 o 7 2 -10 22.51 23.57 1.17 o -5 3 -10 42.22 42.91 1.10 o -4 3 -10 5.88 5.83 0.46 o -3 3 -10 132.63 136.35 2.11 o -2 3 -10 7.06 7.46 0.46 o -1 3 -10 96.09 95.03 1.45 o 0 3 -10 0.61 0.76 0.23 o 1 3 -10 80.27 81.25 3.36 o 2 3 -10 3.97 4.10 0.35 o 3 3 -10 44.77 45.00 0.98 o 4 3 -10 35.39 35.88 0.91 o 5 3 -10 54.20 53.07 1.14 o 6 3 -10 78.83 80.76 1.77 o -3 4 -10 1.80 2.16 0.38 o -2 4 -10 7.78 8.11 0.52 o -1 4 -10 43.71 40.94 1.53 o 0 4 -10 44.72 47.37 1.99 o 1 4 -10 6.38 5.56 0.46 o 2 4 -10 212.29 205.93 3.24 o 3 4 -10 0.84 0.67 0.28 o 4 4 -10 30.69 32.63 1.35 o 5 4 -10 3.10 3.48 0.44 o 0 5 -10 9.39 8.92 0.59 o 1 5 -10 22.87 24.61 1.00 o 2 5 -10 0.13 0.17 0.39 o -7 0 -9 21.71 27.14 1.19 o -5 0 -9 31.07 29.34 1.06 o -3 0 -9 282.69 295.60 3.12 o -1 0 -9 240.62 242.24 2.74 o 1 0 -9 341.51 337.42 3.43 o 3 0 -9 27.91 27.12 0.98 o 5 0 -9 162.95 158.76 2.54 o 7 0 -9 152.83 145.47 2.68 o -7 1 -9 2.14 3.16 0.62 o -6 1 -9 123.06 127.57 2.47 o -5 1 -9 1.95 2.43 0.32 o -4 1 -9 292.97 297.11 2.42 o -3 1 -9 31.56 33.30 1.06 o -2 1 -9 7.24 7.45 0.30 o -1 1 -9 16.60 19.43 0.96 o 0 1 -9 129.02 127.00 3.14 o 1 1 -9 37.87 32.41 1.63 o 2 1 -9 589.20 606.16 6.71 o 3 1 -9 60.82 56.18 0.97 o 4 1 -9 98.85 92.80 1.31 o 5 1 -9 112.51 108.39 2.08 o 6 1 -9 162.81 160.68 1.91 o 7 1 -9 20.05 20.43 0.73 o 8 1 -9 47.44 52.24 2.09 o -6 2 -9 42.14 42.20 1.48 o -5 2 -9 38.20 38.23 0.93 o -4 2 -9 0.50 0.21 0.22 o -3 2 -9 152.07 145.60 1.66 o -2 2 -9 13.18 15.95 0.61 o -1 2 -9 81.70 78.97 1.11 o 0 2 -9 38.89 34.01 1.07 o 1 2 -9 32.36 34.32 0.58 o 2 2 -9 20.81 17.30 0.55 o 3 2 -9 10.50 10.71 0.63 o 4 2 -9 202.20 197.84 2.48 o 5 2 -9 51.03 52.46 1.05 o 6 2 -9 0.30 0.64 0.26 o 7 2 -9 13.47 14.77 0.65 o 8 2 -9 11.63 12.42 0.94 o -5 3 -9 15.77 16.39 0.96 o -4 3 -9 25.64 28.66 0.84 o -3 3 -9 72.14 67.59 1.21 o -2 3 -9 100.70 106.97 4.83 o -1 3 -9 35.56 35.24 0.83 o 0 3 -9 185.85 186.48 5.60 o 1 3 -9 6.11 6.97 0.60 o 2 3 -9 75.32 73.22 1.14 o 3 3 -9 2.77 3.28 0.34 o 4 3 -9 42.75 43.70 0.96 o 5 3 -9 34.11 33.07 0.87 o 6 3 -9 22.65 21.88 1.18 o 7 3 -9 8.87 9.40 0.85 o -4 4 -9 5.01 5.92 0.52 o -3 4 -9 30.58 27.85 1.38 o -2 4 -9 20.03 21.43 1.60 o -1 4 -9 91.88 90.28 1.93 o 0 4 -9 7.46 7.50 0.47 o 1 4 -9 73.50 74.64 1.29 o 2 4 -9 11.11 13.83 0.83 o 3 4 -9 333.02 329.16 14.34 o 4 4 -9 45.71 47.27 1.07 o 5 4 -9 184.64 199.04 3.29 o 6 4 -9 0.53 0.83 0.50 o -2 5 -9 140.57 145.69 2.07 o -1 5 -9 29.58 31.09 1.71 o 0 5 -9 69.62 68.91 1.36 o 1 5 -9 6.23 7.37 0.97 o 2 5 -9 6.63 6.82 0.69 o 3 5 -9 11.08 10.57 0.81 o -6 0 -8 175.93 165.89 2.68 o -4 0 -8 19.46 18.92 0.59 o -2 0 -8 770.78 814.34 11.81 o 0 0 -8 988.32 966.77 6.74 o 2 0 -8 625.55 615.91 4.99 o 4 0 -8 505.67 515.25 4.72 o 6 0 -8 76.89 73.02 1.71 o 8 0 -8 103.77 106.42 2.31 o -7 1 -8 23.54 26.87 1.19 o -6 1 -8 2.07 2.00 0.32 o -5 1 -8 124.83 124.36 2.56 o -4 1 -8 0.03 0.28 0.15 o -3 1 -8 192.81 191.09 1.37 o -2 1 -8 178.34 189.52 2.21 o -1 1 -8 76.20 72.37 0.74 o 0 1 -8 5.97 5.36 0.24 o 1 1 -8 28.35 29.70 0.78 o 2 1 -8 32.28 32.96 0.95 o 3 1 -8 315.27 307.81 4.51 o 4 1 -8 35.54 34.26 0.84 o 5 1 -8 51.13 49.42 0.96 o 6 1 -8 25.75 23.37 0.71 o 7 1 -8 66.59 65.78 1.29 o 8 1 -8 10.86 10.97 0.59 o -7 2 -8 39.87 45.46 1.60 o -6 2 -8 44.60 46.04 1.50 o -5 2 -8 4.30 3.62 0.52 o -4 2 -8 9.31 11.13 0.71 o -3 2 -8 11.40 12.71 0.71 o -2 2 -8 147.55 144.33 1.53 o -1 2 -8 26.81 21.84 0.81 o 0 2 -8 87.02 87.08 1.48 o 1 2 -8 40.61 34.10 0.98 o 2 2 -8 30.10 28.30 0.66 o 3 2 -8 304.93 301.84 14.71 o 4 2 -8 65.54 63.76 1.16 o 5 2 -8 37.99 38.33 0.86 o 6 2 -8 56.78 58.12 1.39 o 7 2 -8 14.90 14.79 0.62 o 8 2 -8 39.91 39.95 1.54 o -6 3 -8 0.72 0.92 0.44 o -5 3 -8 62.50 61.68 1.73 o -4 3 -8 60.43 58.65 1.60 o -3 3 -8 52.13 52.49 1.44 o -2 3 -8 37.55 33.64 0.80 o -1 3 -8 60.72 68.63 3.32 o 0 3 -8 113.85 115.96 1.42 o 1 3 -8 301.57 306.43 11.11 o 2 3 -8 292.75 301.47 7.37 o 3 3 -8 130.49 136.33 6.66 o 4 3 -8 1.65 1.96 0.29 o 5 3 -8 52.83 52.58 1.05 o 6 3 -8 4.88 5.24 0.61 o 7 3 -8 31.83 32.36 1.37 o -5 4 -8 9.56 9.88 0.83 o -4 4 -8 244.79 242.88 3.64 o -3 4 -8 1.22 1.83 0.46 o -2 4 -8 92.41 87.69 1.54 o -1 4 -8 0.20 0.79 0.35 o 0 4 -8 109.34 107.53 1.65 o 1 4 -8 9.30 9.01 0.49 o 2 4 -8 96.07 98.31 3.51 o 3 4 -8 72.21 72.01 2.99 o 4 4 -8 78.87 81.26 3.31 o 5 4 -8 17.76 18.93 1.06 o 6 4 -8 163.84 176.92 3.18 o -3 5 -8 40.42 39.60 1.52 o -2 5 -8 23.18 21.93 1.71 o -1 5 -8 108.28 104.90 3.22 o 0 5 -8 36.03 38.03 0.99 o 1 5 -8 311.41 299.48 8.55 o 2 5 -8 15.88 17.28 0.96 o 4 5 -8 14.64 13.00 0.87 o -7 0 -7 105.37 106.39 2.27 o -5 0 -7 381.14 389.64 4.01 o -3 0 -7 26.87 29.02 1.20 o -1 0 -7 80.76 82.45 1.16 o 1 0 -7 732.41 779.04 5.61 o 3 0 -7 44.58 44.09 1.10 o 5 0 -7 417.73 401.54 4.03 o 7 0 -7 40.27 41.65 1.31 o 9 0 -7 0.68 0.98 0.48 o -8 1 -7 15.61 14.45 1.98 o -7 1 -7 3.73 3.94 0.41 o -6 1 -7 24.91 24.45 1.08 o -5 1 -7 29.30 27.22 0.69 o -4 1 -7 462.77 449.29 3.48 o -3 1 -7 38.52 37.12 0.70 o -2 1 -7 249.24 246.24 5.35 o -1 1 -7 333.36 350.63 2.32 o 0 1 -7 677.57 672.60 8.74 o 1 1 -7 272.25 295.20 6.40 o 2 1 -7 165.12 160.93 1.83 o 3 1 -7 92.87 94.69 1.84 o 4 1 -7 152.75 149.98 1.76 o 5 1 -7 8.60 8.25 0.42 o 6 1 -7 138.55 130.04 3.06 o 7 1 -7 6.01 5.68 0.41 o 8 1 -7 40.49 43.17 1.02 o 9 1 -7 0.20 0.44 0.46 o -7 2 -7 19.97 20.65 0.87 o -6 2 -7 0.31 0.67 0.27 o -5 2 -7 23.79 23.69 0.69 o -4 2 -7 80.11 80.22 3.18 o -3 2 -7 1.76 2.03 0.24 o -2 2 -7 328.07 326.59 3.29 o -1 2 -7 51.33 48.42 1.21 o 0 2 -7 67.54 82.99 1.25 o 1 2 -7 141.80 137.35 2.78 o 2 2 -7 7.15 5.15 0.46 o 3 2 -7 29.60 28.00 0.65 o 4 2 -7 83.44 77.80 2.26 o 5 2 -7 135.45 143.35 1.63 o 6 2 -7 1.33 1.33 0.26 o 7 2 -7 98.82 104.31 1.51 o 8 2 -7 72.96 74.70 2.02 o -7 3 -7 8.74 9.61 0.85 o -6 3 -7 66.27 70.31 1.93 o -5 3 -7 2.19 2.00 0.46 o -4 3 -7 69.02 67.86 1.68 o -3 3 -7 25.03 24.39 0.98 o -2 3 -7 91.87 91.28 1.77 o -1 3 -7 70.63 61.65 1.80 o 0 3 -7 28.53 35.45 0.57 o 1 3 -7 91.85 93.39 0.95 o 2 3 -7 173.58 190.48 3.41 o 3 3 -7 243.08 254.51 11.11 o 4 3 -7 199.29 205.24 4.27 o 5 3 -7 16.08 17.54 0.61 o 6 3 -7 47.43 47.98 1.52 o 7 3 -7 50.33 50.56 1.66 o 8 3 -7 32.58 33.05 1.44 o -6 4 -7 3.39 4.05 0.67 o -5 4 -7 52.11 51.01 1.68 o -4 4 -7 19.81 17.89 0.98 o -3 4 -7 345.87 346.10 4.20 o -2 4 -7 33.30 31.80 1.17 o -1 4 -7 477.65 465.02 14.79 o 0 4 -7 15.59 13.39 0.55 o 1 4 -7 138.43 142.73 1.85 o 2 4 -7 1.45 1.44 0.22 o 3 4 -7 190.78 196.24 8.81 o 4 4 -7 22.40 24.13 1.26 o 5 4 -7 19.03 20.15 1.04 o 6 4 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