#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:31:49 +0100 (Sat, 02 Apr 2016) $ #$Revision: 181062 $ #$URL: svn://www.crystallography.net/cod/hkl/2/21/42/2214290.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_2214290_Fobs loop_ _publ_author_name 'Kato, Masaru' 'Fujihara, Takashi' 'Yano, Daisaku' 'Nagasawa, Akira' _publ_section_title ; 5-Chloro-2-methylisothiazolin-3-one: intermolecular two-dimensional networks via unusual C---Cl···O=C interactions ; _journal_coeditor_code LH2375 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3097 _journal_volume 63 _journal_year 2007 _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 107.812 _cell_angle_gamma 90.000 _cell_length_a 8.0290 _cell_length_b 13.9781 _cell_length_c 5.7375 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.7578 _cod_data_source_file lh2375Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fuji_cmi000 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.47 _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 4405.18 4598.32 69.49 o 2 0 0 350.68 337.25 14.69 o 3 0 0 187.72 196.60 8.83 o 4 0 0 1741.12 1930.87 51.02 o 5 0 0 9.14 9.78 5.98 o 7 0 0 123.75 107.15 18.02 o 8 0 0 580.14 512.42 25.68 o 9 0 0 83.58 76.17 10.50 o 10 0 0 368.47 353.26 27.92 o 1 1 0 2.55 3.30 0.94 o 2 1 0 1.21 1.94 1.30 o 3 1 0 3401.16 3802.26 39.20 o 4 1 0 0.90 3.83 1.83 o 5 1 0 482.02 479.12 27.14 o 6 1 0 476.63 419.75 15.81 o 7 1 0 0.90 1.71 3.70 o 8 1 0 54.00 52.21 8.54 o 9 1 0 173.65 157.64 11.54 o 10 1 0 10.48 7.38 4.78 o 0 2 0 268.67 289.60 4.67 o 1 2 0 462.86 474.05 4.62 o 2 2 0 28.59 34.27 3.24 o 3 2 0 467.12 479.35 15.42 o 4 2 0 95.58 101.12 5.54 o 5 2 0 643.77 620.03 17.62 o 6 2 0 3.39 5.01 3.59 o 7 2 0 35.02 41.42 8.57 o 8 2 0 3.96 4.76 4.10 o 9 2 0 27.41 33.66 11.09 o 10 2 0 64.52 72.86 9.15 o 1 3 0 415.77 389.81 6.85 o 2 3 0 2204.02 2286.35 20.98 o 3 3 0 2002.82 2090.18 23.80 o 4 3 0 483.13 484.35 10.93 o 5 3 0 36.00 34.25 3.84 o 6 3 0 0.82 3.63 3.56 o 7 3 0 169.66 157.69 16.30 o 8 3 0 417.79 422.14 21.63 o 9 3 0 166.62 169.56 16.25 o 0 4 0 19173.15 18981.80 314.76 o 1 4 0 757.90 800.92 11.18 o 2 4 0 268.47 249.97 7.54 o 3 4 0 74.07 80.42 4.49 o 4 4 0 703.70 737.05 15.56 o 5 4 0 32.44 31.68 4.00 o 6 4 0 1016.49 1009.75 22.77 o 7 4 0 31.69 28.27 5.00 o 8 4 0 192.95 187.36 12.09 o 9 4 0 29.38 8.03 8.50 o 1 5 0 41.05 43.97 3.46 o 2 5 0 437.64 414.12 14.18 o 3 5 0 18.86 15.97 2.55 o 4 5 0 157.11 137.09 5.36 o 5 5 0 377.94 349.00 9.03 o 6 5 0 684.53 674.90 16.20 o 7 5 0 211.86 189.43 10.74 o 8 5 0 36.63 44.03 10.96 o 9 5 0 17.25 22.04 10.08 o 0 6 0 540.22 607.44 12.54 o 1 6 0 1954.17 1946.62 21.86 o 2 6 0 163.71 167.75 7.75 o 3 6 0 625.87 630.26 10.85 o 4 6 0 178.69 176.55 9.95 o 5 6 0 2057.99 1943.04 23.14 o 6 6 0 16.33 19.70 5.57 o 7 6 0 162.90 201.80 56.91 o 8 6 0 4.65 -4.98 8.99 o 9 6 0 61.14 83.08 24.97 o 1 7 0 125.18 144.97 6.33 o 2 7 0 2170.86 2166.65 28.75 o 3 7 0 39.90 47.22 5.34 o 4 7 0 1400.79 1446.08 30.01 o 5 7 0 100.04 91.82 8.76 o 6 7 0 55.15 63.30 12.79 o 7 7 0 86.37 87.72 14.43 o 8 7 0 356.47 346.61 27.28 o 9 7 0 20.99 4.35 9.16 o 0 8 0 211.39 195.59 8.04 o 1 8 0 90.78 86.89 5.70 o 2 8 0 0.85 2.81 2.49 o 3 8 0 5.33 10.46 3.83 o 4 8 0 9.03 23.20 6.73 o 5 8 0 32.24 35.60 5.94 o 6 8 0 51.77 46.45 10.98 o 7 8 0 17.92 16.34 11.33 o 8 8 0 11.54 25.48 10.98 o 9 8 0 1.80 4.87 9.30 o 1 9 0 65.04 62.56 5.72 o 2 9 0 328.81 292.25 13.93 o 3 9 0 658.65 577.16 21.25 o 4 9 0 111.86 100.60 8.65 o 5 9 0 11.10 11.81 4.64 o 6 9 0 76.79 67.21 11.95 o 7 9 0 208.24 196.89 21.14 o 8 9 0 83.23 79.53 15.50 o 0 10 0 79.18 89.90 7.53 o 1 10 0 825.82 828.32 24.50 o 2 10 0 24.36 22.06 4.24 o 3 10 0 68.28 59.08 6.67 o 4 10 0 32.31 27.59 5.08 o 5 10 0 845.81 817.75 44.24 o 6 10 0 15.35 27.50 9.45 o 7 10 0 75.16 89.14 14.99 o 8 10 0 5.00 8.06 9.27 o 1 11 0 27.06 27.70 4.59 o 2 11 0 341.00 328.83 14.33 o 3 11 0 614.58 617.36 17.77 o 4 11 0 709.35 673.54 25.37 o 5 11 0 188.22 174.10 25.62 o 6 11 0 20.66 24.65 8.93 o 7 11 0 0.21 11.66 9.12 o 8 11 0 43.19 44.23 13.21 o 0 12 0 2274.80 2328.77 75.68 o 1 12 0 178.12 176.75 16.77 o 2 12 0 115.35 125.39 11.85 o 3 12 0 9.98 6.98 4.71 o 4 12 0 66.39 73.93 9.54 o 5 12 0 10.94 11.92 7.31 o 6 12 0 457.56 453.83 55.21 o 7 12 0 38.81 47.64 12.83 o 1 13 0 77.59 84.79 12.80 o 2 13 0 17.46 26.47 8.45 o 3 13 0 490.07 480.35 18.71 o 4 13 0 44.29 41.83 8.05 o 5 13 0 35.80 45.89 13.81 o 6 13 0 59.51 62.73 13.35 o 7 13 0 13.20 4.51 17.16 o 0 14 0 49.53 70.00 18.61 o 1 14 0 19.96 16.84 8.18 o 2 14 0 0.31 -2.62 6.47 o 3 14 0 10.00 22.18 9.39 o 4 14 0 2.29 -1.56 5.85 o 5 14 0 35.24 27.81 9.70 o 6 14 0 6.43 5.76 9.45 o 1 15 0 0.58 2.54 8.33 o 2 15 0 32.38 25.27 10.65 o 3 15 0 118.65 128.77 17.81 o 4 15 0 24.59 26.40 13.59 o 5 15 0 39.94 13.91 15.70 o 0 16 0 698.65 761.51 51.12 o 1 16 0 30.13 31.81 12.26 o 2 16 0 75.79 106.33 16.37 o 3 16 0 0.96 1.13 10.16 o 4 16 0 59.79 52.48 14.78 o 1 17 0 31.12 21.76 12.28 o 2 17 0 1.32 -7.05 13.98 o 3 17 0 33.42 30.76 13.66 o 0 18 0 28.53 18.51 18.41 o 1 18 0 48.79 78.37 18.10 o 2 18 0 4.73 16.48 11.36 o -10 1 1 193.56 197.33 15.20 o -9 1 1 143.84 132.51 13.65 o -8 1 1 150.99 145.08 12.76 o -7 1 1 367.30 375.70 19.94 o -6 1 1 999.04 979.51 23.39 o -5 1 1 32.52 49.33 7.04 o -4 1 1 1786.81 1943.66 35.21 o -3 1 1 694.66 792.75 18.21 o -2 1 1 1229.32 1318.82 21.22 o -1 1 1 1268.48 1292.43 16.72 o 0 1 1 4363.90 4894.21 43.66 o 1 1 1 28.45 26.06 2.86 o 2 1 1 4083.71 4335.49 33.63 o 3 1 1 497.76 517.89 10.97 o 4 1 1 54.84 51.91 5.20 o 5 1 1 31.48 37.84 5.55 o 6 1 1 33.00 29.05 4.30 o 7 1 1 137.53 127.31 8.50 o 8 1 1 508.71 512.29 15.25 o 9 1 1 7.86 8.32 4.98 o -10 2 1 528.24 535.82 24.42 o -9 2 1 396.81 392.68 20.28 o -8 2 1 64.45 58.48 8.83 o -7 2 1 9.32 13.95 5.08 o -6 2 1 1268.42 1177.96 20.55 o -5 2 1 677.81 721.11 21.38 o -4 2 1 289.08 271.06 8.26 o -3 2 1 2837.54 3044.71 30.29 o -2 2 1 78.12 70.01 3.93 o -1 2 1 2112.95 2255.97 18.67 o 0 2 1 3364.45 3772.18 31.20 o 1 2 1 226.13 209.52 4.83 o 2 2 1 208.11 222.73 5.56 o 3 2 1 200.85 229.86 6.28 o 4 2 1 631.46 707.24 13.73 o 5 2 1 3062.32 3139.51 35.37 o 6 2 1 72.96 68.30 6.43 o 7 2 1 173.24 195.53 16.10 o 8 2 1 33.54 42.06 5.72 o 9 2 1 16.56 15.58 8.10 o -10 3 1 64.53 46.06 12.58 o -9 3 1 7.59 12.88 7.33 o -8 3 1 1.44 5.15 4.60 o -7 3 1 234.74 204.98 15.50 o -6 3 1 1017.57 987.20 19.22 o -5 3 1 961.87 925.41 17.34 o -4 3 1 1779.43 1919.91 24.77 o -3 3 1 1117.70 1231.73 17.06 o -2 3 1 368.01 353.14 6.74 o -1 3 1 3584.64 3930.11 32.59 o 0 3 1 5300.68 5825.79 40.79 o 1 3 1 889.80 930.93 10.47 o 2 3 1 2777.08 2965.83 26.49 o 3 3 1 700.90 699.69 11.38 o 4 3 1 66.18 61.29 8.56 o 5 3 1 3.33 4.40 2.44 o 6 3 1 33.32 35.97 4.83 o 7 3 1 36.40 42.91 5.63 o 8 3 1 251.66 231.39 18.04 o 9 3 1 24.61 17.46 6.12 o -10 4 1 14.02 37.58 13.91 o -9 4 1 38.21 42.44 13.94 o -8 4 1 553.42 517.31 22.17 o -7 4 1 0.49 -1.70 3.79 o -6 4 1 662.38 661.60 15.75 o -5 4 1 289.58 293.35 9.81 o -4 4 1 146.04 128.71 6.55 o -3 4 1 50.69 46.68 3.54 o -2 4 1 964.26 891.12 11.53 o -1 4 1 199.21 208.05 6.06 o 0 4 1 14808.06 15764.26 100.26 o 1 4 1 763.73 866.45 10.43 o 2 4 1 292.76 304.62 7.15 o 3 4 1 186.36 180.60 10.69 o 4 4 1 1484.41 1487.02 27.59 o 5 4 1 40.64 44.64 5.68 o 6 4 1 1114.22 1077.72 24.08 o 7 4 1 102.60 95.78 9.51 o 8 4 1 39.18 40.45 9.29 o 9 4 1 25.08 20.70 10.07 o -10 5 1 139.01 122.93 19.09 o -9 5 1 133.22 133.83 18.61 o -8 5 1 226.44 247.61 22.67 o -7 5 1 15.27 12.32 4.96 o -6 5 1 2.63 2.64 2.86 o -5 5 1 552.21 497.82 12.87 o -4 5 1 655.52 636.45 18.94 o -3 5 1 1628.98 1660.66 19.28 o -2 5 1 673.33 681.00 13.50 o -1 5 1 66.39 68.85 3.43 o 0 5 1 217.59 216.95 5.45 o 1 5 1 755.47 707.74 9.64 o 2 5 1 530.84 520.91 9.11 o 3 5 1 2212.02 2310.49 27.75 o 4 5 1 36.95 48.39 6.07 o 5 5 1 75.44 69.53 7.79 o 6 5 1 59.83 76.80 14.42 o 7 5 1 282.48 265.27 14.95 o 8 5 1 152.53 172.16 16.75 o 9 5 1 96.20 98.94 17.37 o -9 6 1 2.26 -2.55 7.99 o -8 6 1 57.23 75.69 14.67 o -7 6 1 0.16 1.08 6.82 o -6 6 1 148.65 139.83 8.43 o -5 6 1 80.30 87.80 6.35 o -4 6 1 13.41 13.17 2.95 o -3 6 1 0.02 2.46 1.67 o -2 6 1 63.97 69.97 5.38 o -1 6 1 285.25 289.33 8.34 o 0 6 1 193.81 192.36 5.41 o 1 6 1 41.83 47.79 3.52 o 2 6 1 51.89 60.23 3.80 o 3 6 1 14.93 13.95 3.21 o 4 6 1 110.52 109.60 8.61 o 5 6 1 191.51 183.71 13.68 o 6 6 1 3.91 6.86 4.05 o 7 6 1 42.06 53.20 9.26 o 8 6 1 1.20 0.93 5.70 o 9 6 1 29.48 31.50 10.34 o -9 7 1 60.19 90.01 17.70 o -8 7 1 52.86 74.06 22.60 o -7 7 1 0.49 9.81 8.05 o -6 7 1 52.53 48.59 7.34 o -5 7 1 748.61 755.59 26.34 o -4 7 1 226.78 244.15 7.31 o -3 7 1 1726.77 1733.91 26.43 o -2 7 1 95.92 93.49 6.47 o -1 7 1 807.09 851.85 12.52 o 0 7 1 486.93 488.32 9.65 o 1 7 1 800.65 780.01 10.94 o 2 7 1 11.55 8.81 1.99 o 3 7 1 1037.38 1085.34 42.77 o 4 7 1 4.56 14.54 4.06 o 5 7 1 21.15 20.52 6.93 o 6 7 1 8.43 3.98 5.30 o 7 7 1 209.64 218.00 27.96 o 8 7 1 10.77 6.70 7.15 o -9 8 1 41.09 47.62 13.36 o -8 8 1 551.04 557.89 67.34 o -7 8 1 1.67 3.89 8.06 o -6 8 1 596.27 553.52 19.65 o -5 8 1 428.76 423.50 16.45 o -4 8 1 112.83 108.24 8.46 o -3 8 1 17.43 17.04 3.93 o -2 8 1 774.07 718.06 15.92 o -1 8 1 2.39 5.78 1.88 o 0 8 1 6833.60 6933.79 71.79 o 1 8 1 399.73 432.00 8.19 o 2 8 1 16.12 18.25 2.63 o 3 8 1 43.71 48.84 4.00 o 4 8 1 1540.53 1523.52 56.51 o 5 8 1 19.03 19.21 6.14 o 6 8 1 1057.09 1090.74 31.25 o 7 8 1 101.48 101.94 12.71 o 8 8 1 49.85 49.53 10.56 o -9 9 1 22.79 22.71 11.26 o -8 9 1 71.69 93.89 28.58 o -7 9 1 110.33 167.83 19.27 o -6 9 1 569.49 531.23 26.08 o -5 9 1 706.71 664.20 21.46 o -4 9 1 45.43 47.42 6.10 o -3 9 1 186.98 188.10 10.19 o -2 9 1 114.33 120.61 8.22 o -1 9 1 137.01 135.88 5.89 o 0 9 1 113.37 111.63 5.41 o 1 9 1 788.85 760.61 11.40 o 2 9 1 86.88 75.56 5.97 o 3 9 1 649.36 624.36 14.50 o 4 9 1 35.12 30.37 6.03 o 5 9 1 32.17 40.17 7.62 o 6 9 1 65.94 86.47 11.03 o 7 9 1 31.18 38.47 8.77 o 8 9 1 1.05 -1.43 6.27 o -8 10 1 20.76 17.78 10.81 o -7 10 1 16.32 15.58 8.45 o -6 10 1 40.65 41.13 8.09 o -5 10 1 14.48 12.79 6.59 o -4 10 1 192.70 185.21 11.34 o -3 10 1 628.02 560.59 18.37 o -2 10 1 93.39 90.51 7.59 o -1 10 1 191.49 178.54 9.25 o 0 10 1 18.30 16.72 2.85 o 1 10 1 15.86 19.19 3.28 o 2 10 1 8.65 10.27 3.19 o 3 10 1 16.05 24.25 4.73 o 4 10 1 0.05 -0.24 3.66 o 5 10 1 289.93 308.53 17.81 o 6 10 1 9.01 12.98 10.18 o 7 10 1 4.18 5.68 6.83 o -8 11 1 51.98 44.55 14.92 o -7 11 1 53.01 59.91 13.63 o -6 11 1 86.55 106.61 11.81 o -5 11 1 58.46 71.03 8.43 o -4 11 1 187.35 184.31 11.78 o -3 11 1 184.23 184.03 11.28 o -2 11 1 311.31 287.15 12.41 o -1 11 1 0.02 0.31 3.05 o 0 11 1 124.06 110.91 10.60 o 1 11 1 76.83 77.69 5.62 o 2 11 1 604.47 579.07 14.61 o 3 11 1 43.09 36.37 5.81 o 4 11 1 95.70 97.58 10.46 o 5 11 1 15.70 15.21 5.70 o 6 11 1 14.51 18.94 7.40 o 7 11 1 37.82 52.11 10.46 o -7 12 1 10.15 14.35 10.82 o -6 12 1 61.04 65.23 10.34 o -5 12 1 137.02 148.28 12.00 o -4 12 1 1.47 6.50 4.25 o -3 12 1 12.69 6.59 4.16 o -2 12 1 58.51 60.34 6.93 o -1 12 1 68.29 52.54 8.37 o 0 12 1 473.62 443.00 20.37 o 1 12 1 33.44 32.63 7.19 o 2 12 1 32.54 32.28 4.88 o 3 12 1 8.14 4.25 3.98 o 4 12 1 249.79 214.78 21.74 o 5 12 1 7.95 11.93 10.65 o 6 12 1 91.83 112.18 13.16 o 7 12 1 13.02 15.72 7.56 o -7 13 1 91.73 116.29 38.82 o -6 13 1 319.18 331.93 19.75 o -5 13 1 138.78 145.76 12.11 o -4 13 1 15.82 14.38 5.21 o -3 13 1 26.28 21.65 8.84 o -2 13 1 0.14 2.89 4.83 o -1 13 1 20.88 26.25 7.35 o 0 13 1 112.98 107.65 12.01 o 1 13 1 144.41 144.70 13.20 o 2 13 1 208.68 237.95 28.86 o 3 13 1 0.05 -1.78 3.90 o 4 13 1 19.20 17.05 5.46 o 5 13 1 4.48 4.67 6.24 o 6 13 1 13.74 6.62 7.47 o -6 14 1 92.63 100.75 13.20 o -5 14 1 36.11 29.57 9.19 o -4 14 1 87.22 81.78 9.43 o -3 14 1 305.42 310.48 19.62 o -2 14 1 11.31 16.18 6.92 o -1 14 1 337.42 365.44 22.94 o 0 14 1 19.27 20.51 7.90 o 1 14 1 65.37 70.65 9.98 o 2 14 1 0.10 -3.36 13.42 o 3 14 1 13.69 26.89 10.17 o 4 14 1 12.84 16.21 6.24 o 5 14 1 362.02 333.10 20.02 o -6 15 1 79.52 87.98 15.88 o -5 15 1 28.30 31.79 9.88 o -4 15 1 404.47 392.03 22.57 o -3 15 1 55.56 48.93 9.85 o -2 15 1 151.66 141.73 14.60 o -1 15 1 86.31 108.95 14.58 o 0 15 1 279.02 267.85 29.35 o 1 15 1 16.47 21.44 10.35 o 2 15 1 536.28 500.23 29.01 o 3 15 1 110.66 136.96 19.06 o 4 15 1 163.13 203.34 23.69 o 5 15 1 8.29 -0.76 14.20 o -5 16 1 9.19 -3.21 10.59 o -4 16 1 11.80 7.94 19.05 o -3 16 1 66.78 75.33 12.27 o -2 16 1 58.09 80.06 11.64 o -1 16 1 81.00 105.87 16.91 o 0 16 1 60.24 73.95 33.38 o 1 16 1 0.18 25.47 14.74 o 2 16 1 43.80 62.90 18.52 o 3 16 1 17.45 23.00 12.05 o 4 16 1 2.16 7.88 11.03 o -4 17 1 43.99 40.89 14.60 o -3 17 1 49.62 48.14 15.06 o -2 17 1 8.02 6.57 10.66 o -1 17 1 1.65 -4.85 14.01 o 0 17 1 10.04 3.00 24.86 o 1 17 1 0.06 -9.65 10.40 o 2 17 1 46.37 66.89 15.60 o 3 17 1 67.48 86.73 17.10 o -2 18 1 4.85 9.35 11.51 o -1 18 1 61.80 77.85 18.01 o 0 18 1 13.44 22.88 13.11 o 1 18 1 21.83 0.08 12.34 o -10 0 2 12.34 13.75 9.18 o -9 0 2 0.00 5.37 9.76 o -8 0 2 1179.92 1166.24 51.68 o -7 0 2 133.36 129.91 19.42 o -6 0 2 261.83 223.34 21.21 o -5 0 2 1973.38 2168.03 58.38 o -4 0 2 4833.07 5507.90 101.89 o -3 0 2 641.28 660.86 24.29 o -2 0 2 2707.23 2667.78 54.65 o -1 0 2 1526.80 1556.85 22.82 o 0 0 2 5328.08 5870.80 87.56 o 1 0 2 13.46 15.69 3.56 o 2 0 2 3563.86 3621.45 51.85 o 3 0 2 330.86 309.76 14.21 o 4 0 2 2881.01 2874.99 53.14 o 5 0 2 0.15 -4.62 9.67 o 6 0 2 375.10 377.73 29.92 o 7 0 2 16.75 7.83 7.30 o 8 0 2 54.95 54.70 12.81 o -10 1 2 244.05 235.73 18.36 o -9 1 2 13.33 20.00 7.56 o -8 1 2 147.56 146.13 15.65 o -7 1 2 55.47 61.47 7.32 o -6 1 2 25.71 27.57 6.61 o -5 1 2 834.18 845.06 24.07 o -4 1 2 151.37 144.37 10.03 o -3 1 2 592.13 648.34 17.31 o -2 1 2 206.69 172.45 6.44 o -1 1 2 2786.16 2997.67 26.72 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