#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012625.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_2012625_Fobs loop_ _publ_author_name 'Thu\'ery, Pierre' 'Asfari, Zouhair' 'Nierlich, Martine' 'Vicens, Jacques' _publ_section_title ; Two triethylammonium ion complexes of monoanionic calix[4]arene ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o223 _journal_page_last o225 _journal_volume 58 _journal_year 2002 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.587 _cell_angle_gamma 90.000 _cell_length_a 20.1364 _cell_length_b 30.9080 _cell_length_c 16.0088 _exptl_crystal_F_000 3472.00 _reflns_d_resolution_high 0.8201 _[local]_cod_data_source_file dn1006IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title '(II) in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.77 _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, z+1/2' 'x+1/2, y+1/2, 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 4 0 -18 1106.65 1198.97 167.52 o 6 0 -18 1553.64 1514.86 119.66 o 3 1 -18 580.87 378.70 132.82 o 5 1 -18 223.21 16.75 119.66 o 7 1 -18 143.64 88.55 77.78 o 4 2 -18 53.14 -108.89 111.28 o 6 2 -18 129.29 77.61 93.33 o 8 2 -18 43.41 -47.86 47.86 o 3 3 -18 347.47 391.09 104.60 o 5 3 -18 464.72 439.65 74.75 o 7 3 -18 154.53 138.40 39.82 o 9 3 -18 380.98 301.54 47.86 o 4 4 -18 516.28 512.13 119.66 o 6 4 -18 759.36 530.62 151.97 o 8 4 -18 529.97 557.60 71.79 o 3 5 -18 273.06 186.67 119.66 o 5 5 -18 347.59 485.81 143.59 o 7 5 -18 268.63 184.27 95.73 o 9 5 -18 80.90 114.87 47.86 o 4 6 -18 460.30 373.33 167.52 o 6 6 -18 33.75 -119.66 119.66 o 8 6 -18 236.71 289.57 95.73 o 10 6 -18 1009.89 696.41 71.79 o 5 7 -18 135.95 -40.68 119.66 o 7 7 -18 404.87 423.59 119.66 o 9 7 -18 14.81 -52.65 95.73 o 11 7 -18 383.05 327.86 71.79 o 4 8 -18 93.06 141.20 119.66 o 6 8 -18 245.78 19.15 119.66 o 8 8 -18 63.08 28.72 95.73 o 10 8 -18 121.45 150.77 71.79 o 12 8 -18 378.24 210.60 71.79 o 5 9 -18 404.65 222.56 143.59 o 7 9 -18 1037.86 825.64 143.59 o 9 9 -18 461.81 327.86 95.73 o 11 9 -18 71.91 74.19 143.59 o 6 10 -18 117.55 186.67 95.73 o 8 10 -18 289.12 239.31 95.73 o 10 10 -18 294.99 406.84 167.52 o 7 11 -18 330.87 301.54 119.66 o 9 11 -18 195.29 148.38 95.73 o 11 11 -18 1571.87 1172.64 191.45 o 8 12 -18 511.87 658.12 143.59 o 10 12 -18 304.56 126.84 119.66 o 9 13 -18 127.22 -62.22 119.66 o 10 14 -18 251.31 248.89 191.45 o 1 1 -17 110.39 61.22 97.37 o 3 1 -17 153.35 236.92 155.55 o 5 1 -17 2929.39 2743.96 118.45 o 7 1 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408.08 382.90 47.86 o -1 5 -16 49.25 74.83 241.71 o 1 5 -16 713.08 623.93 118.45 o 3 5 -16 294.98 225.49 196.24 o 5 5 -16 116.49 102.61 72.99 o 7 5 -16 187.17 158.43 39.82 o 9 5 -16 2164.27 1720.67 119.66 o 11 5 -16 528.51 507.35 47.86 o -2 6 -16 1124.58 1243.19 149.50 o 0 6 -16 98.13 -6.38 85.62 o 2 6 -16 395.78 291.96 104.60 o 4 6 -16 942.29 864.32 91.92 o 6 6 -16 1.00 69.40 118.46 o 8 6 -16 257.94 193.85 71.79 o 10 6 -16 3.70 86.15 71.79 o 12 6 -16 338.64 253.67 47.86 o -1 7 -16 603.73 332.37 143.09 o 1 7 -16 343.69 373.53 162.73 o 3 7 -16 210.20 128.27 79.65 o 5 7 -16 1187.58 1210.47 97.37 o 7 7 -16 371.91 382.32 23.22 o 9 7 -16 1258.73 1076.92 119.66 o 11 7 -16 1838.16 1909.73 119.66 o 13 7 -16 1516.56 1531.62 95.73 o 17 7 -16 97.09 69.40 47.86 o 0 8 -16 282.86 205.26 101.47 o 2 8 -16 322.24 256.07 150.77 o 4 8 -16 579.47 512.87 156.75 o 6 8 -16 129.03 154.06 61.56 o 8 8 -16 444.51 174.70 95.73 o 10 8 -16 153.83 165.13 71.79 o 12 8 -16 582.89 708.37 71.79 o 14 8 -16 1219.42 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287.18 o -10 32 0 268.09 67.01 215.38 o -8 32 0 266.83 112.48 191.45 o -6 32 0 120.81 136.41 263.25 o -4 32 0 1645.47 1605.80 311.11 o -2 32 0 350.53 -7.18 263.25 o 0 32 0 193.09 627.01 239.31 o 2 32 0 351.57 361.37 263.25 o 4 32 0 1648.52 1648.88 215.38 o 6 32 0 120.68 -14.36 191.45 o 8 32 0 266.72 323.08 263.25 o 10 32 0 266.59 174.70 215.38 o -9 33 0 339.28 -129.23 335.04 o -7 33 0 499.21 861.53 287.18 o -5 33 0 66.44 229.74 287.18 o -3 33 0 268.17 485.81 263.25 o -1 33 0 438.96 141.20 191.45 o 1 33 0 439.43 282.39 311.11 o 3 33 0 268.25 485.81 358.97 o 5 33 0 66.65 88.55 167.52 o 7 33 0 498.67 1005.12 239.31 o 9 33 0 339.15 368.55 239.31 o -8 34 0 16.48 -124.44 239.31 o -6 34 0 210.14 526.49 239.31 o -4 34 0 802.75 770.59 239.31 o -2 34 0 722.91 593.50 239.31 o 0 34 0 342.91 323.08 191.45 o 2 34 0 724.63 794.53 239.31 o 4 34 0 803.78 382.90 191.45 o 6 34 0 209.46 373.33 311.11 o 8 34 0 16.80 107.69 239.31 o -7 35 0 151.71 -4.79 215.38 o -5 35 0 24.52 492.99 215.38 o -3 35 0 129.54 98.12 215.38 o -1 35 0 359.33 514.53 191.45 o 1 35 0 359.62 315.90 263.25 o 3 35 0 129.59 102.91 287.18 o 5 35 0 24.68 349.40 215.38 o 7 35 0 151.92 191.45 215.38 o -4 36 0 63.23 342.22 335.04 o -2 36 0 526.08 404.44 215.38 o 0 36 0 25.93 45.47 191.45 o 2 36 0 525.84 402.05 215.38 o 4 36 0 63.04 -11.97 239.31 o 6 36 0 61.82 2.39 335.04 o -3 37 0 62.63 -71.79 454.70 o -1 37 0 117.26 208.20 191.45 o 1 37 0 116.46 303.93 215.38 o 3 37 0 62.63 -244.10 311.11 o