#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219382.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_2219382_Fobs loop_ _publ_author_name 'Yao, Xin Jian' 'Xuan, Ya Wen' 'Wu, Wen' _publ_section_title ; Hexaaquazinc(II) dichloride bis(hexamethylenetetramine) tetrahydrate ; _journal_coeditor_code KP2186 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1132 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 119.521 _cell_angle_beta 94.218 _cell_angle_gamma 100.969 _cell_length_a 9.3449 _cell_length_b 9.4176 _cell_length_c 9.4535 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file kp2186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 95.39 _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' 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 1211.82 1466.93 19.63 o 3 0 0 1155.41 1072.44 14.46 o 4 0 0 3119.12 3637.85 48.19 o 5 0 0 454.70 474.78 6.76 o 6 0 0 1943.11 2044.32 32.77 o 7 0 0 611.66 614.03 11.22 o 8 0 0 49.26 53.93 1.96 o 9 0 0 161.32 174.56 4.28 o 10 0 0 84.84 83.36 4.35 o -11 1 0 5.13 5.49 1.68 o -10 1 0 1.52 4.80 1.44 o -9 1 0 197.40 197.55 7.04 o -8 1 0 172.03 156.47 3.72 o -7 1 0 34.02 29.71 0.95 o -6 1 0 225.29 163.79 2.76 o -5 1 0 32.96 24.44 0.74 o -4 1 0 6.98 2.98 0.29 o -3 1 0 1235.26 1258.59 22.39 o -2 1 0 6792.25 6498.97 88.35 o -1 1 0 2562.23 2514.15 56.33 o 0 1 0 63.00 92.83 2.41 o 1 1 0 404.89 346.32 16.79 o 2 1 0 96.56 164.05 3.28 o 3 1 0 101.45 134.97 3.74 o 4 1 0 1821.29 1942.61 25.99 o 5 1 0 576.38 626.90 11.17 o 6 1 0 77.40 68.54 3.72 o 7 1 0 220.57 215.16 4.72 o 8 1 0 101.11 98.61 2.88 o 9 1 0 18.68 16.15 1.27 o 10 1 0 16.89 21.10 2.40 o -11 2 0 8.69 12.36 1.98 o -10 2 0 10.45 10.09 1.67 o -9 2 0 87.08 83.92 3.93 o -8 2 0 333.23 327.96 5.17 o -7 2 0 53.72 48.84 1.26 o -6 2 0 366.32 340.72 5.11 o -5 2 0 1351.65 1366.44 18.47 o -4 2 0 78.44 103.29 2.43 o -3 2 0 651.22 682.09 14.00 o -2 2 0 2117.01 2438.06 32.39 o -1 2 0 1139.95 1583.15 42.53 o 0 2 0 1696.61 1981.20 32.64 o 1 2 0 3030.55 3214.47 70.66 o 2 2 0 48.89 36.61 1.47 o 3 2 0 1061.47 1079.42 18.37 o 4 2 0 770.95 775.03 28.76 o 5 2 0 66.47 54.61 2.57 o 6 2 0 49.68 44.14 1.68 o 7 2 0 135.23 115.60 3.12 o 8 2 0 56.35 58.57 2.19 o 9 2 0 1.40 2.59 0.85 o 10 2 0 29.88 30.53 1.86 o -10 3 0 13.81 11.94 1.68 o -9 3 0 10.39 17.26 1.67 o -8 3 0 107.75 111.87 2.87 o -7 3 0 0.79 0.29 1.23 o -6 3 0 609.70 587.98 8.39 o -5 3 0 2741.16 2874.77 40.46 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0 6.26 8.57 0.68 o -4 5 0 381.25 400.78 7.20 o -3 5 0 934.53 1055.13 17.44 o -2 5 0 400.23 409.78 7.27 o -1 5 0 1360.29 1516.55 20.51 o 0 5 0 869.87 954.17 17.29 o 1 5 0 26.85 29.96 2.38 o 2 5 0 70.02 72.40 2.05 o 3 5 0 90.52 82.51 2.36 o 4 5 0 0.89 0.70 0.55 o 5 5 0 10.02 10.38 1.06 o 6 5 0 230.33 212.41 7.26 o 7 5 0 111.66 106.06 3.33 o -10 6 0 108.90 106.93 4.61 o -9 6 0 155.42 166.20 5.96 o -8 6 0 29.22 34.17 2.35 o -7 6 0 74.90 72.87 3.31 o -6 6 0 15.04 17.70 1.55 o -5 6 0 13.06 12.52 0.87 o -4 6 0 59.71 64.61 1.91 o -3 6 0 1219.08 1301.35 21.47 o -2 6 0 1269.99 1350.44 22.23 o -1 6 0 224.63 240.42 4.79 o 0 6 0 627.55 679.73 13.96 o 1 6 0 34.24 33.97 2.14 o 2 6 0 264.84 264.96 5.51 o 3 6 0 130.30 116.51 3.10 o 4 6 0 213.51 219.74 5.06 o 5 6 0 19.73 19.83 1.41 o 6 6 0 173.28 155.12 4.21 o -9 7 0 98.68 101.45 4.49 o -8 7 0 31.34 38.88 2.68 o -7 7 0 5.63 7.13 1.31 o -6 7 0 264.37 259.06 7.86 o -5 7 0 153.97 157.96 5.37 o -4 7 0 36.43 33.65 1.76 o -3 7 0 331.19 340.68 6.61 o -2 7 0 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7.47 6.65 1.39 o 10 -7 1 83.66 83.00 4.06 o -7 -6 1 31.57 29.49 1.85 o -6 -6 1 15.10 16.04 1.31 o -5 -6 1 172.06 167.37 6.39 o -4 -6 1 59.08 60.76 3.70 o -3 -6 1 51.78 48.54 1.82 o -2 -6 1 229.67 214.20 4.61 o -1 -6 1 39.63 34.19 1.03 o 0 -6 1 18.04 17.13 1.29 o 1 -6 1 323.56 360.46 5.57 o 2 -6 1 932.62 1044.74 22.41 o 3 -6 1 629.01 682.45 11.67 o 4 -6 1 367.63 411.09 7.42 o 5 -6 1 205.94 201.63 6.16 o 6 -6 1 4.13 5.95 1.11 o 7 -6 1 0.84 0.91 0.76 o 8 -6 1 113.23 105.02 4.23 o 9 -6 1 83.63 80.56 3.70 o 10 -6 1 65.26 64.75 3.42 o -8 -5 1 41.82 42.69 2.14 o -7 -5 1 31.40 28.82 2.12 o -6 -5 1 45.82 38.22 1.81 o -5 -5 1 257.25 240.13 5.30 o -4 -5 1 168.30 165.38 3.90 o -3 -5 1 17.54 24.59 2.24 o -2 -5 1 347.91 326.16 5.84 o -1 -5 1 444.51 458.15 6.64 o 0 -5 1 1.55 2.84 0.33 o 1 -5 1 2213.31 2543.37 33.98 o 2 -5 1 1720.10 1937.57 26.00 o 3 -5 1 10.61 7.30 0.43 o 4 -5 1 363.49 386.19 5.69 o 5 -5 1 117.90 110.93 2.07 o 6 -5 1 1.00 1.43 0.49 o 7 -5 1 61.36 59.62 1.96 o 8 -5 1 164.13 174.99 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4681.70 121.20 o 3 2 1 1765.94 1637.99 56.89 o 4 2 1 25.79 35.53 1.34 o 5 2 1 325.92 317.26 6.29 o 6 2 1 288.98 277.89 5.80 o 7 2 1 73.34 63.40 2.23 o 8 2 1 7.50 8.07 1.01 o 9 2 1 82.14 75.62 2.74 o -9 3 1 284.78 300.27 8.41 o -8 3 1 144.22 150.47 4.25 o -7 3 1 1.51 2.05 0.86 o -6 3 1 373.67 357.44 5.40 o -5 3 1 34.95 21.53 0.87 o -4 3 1 2.98 2.68 0.34 o -3 3 1 3382.87 3707.07 153.20 o -2 3 1 328.34 340.03 6.98 o -1 3 1 3.62 17.64 0.71 o 0 3 1 2527.02 2721.96 57.53 o 1 3 1 841.46 885.31 18.68 o 2 3 1 429.69 488.17 6.94 o 3 3 1 934.22 902.84 15.74 o 4 3 1 169.84 160.17 3.66 o 5 3 1 24.49 28.72 2.94 o 6 3 1 1.82 0.09 0.60 o 7 3 1 157.78 158.60 4.10 o 8 3 1 73.13 64.06 2.68 o 9 3 1 50.91 45.82 2.26 o -10 4 1 11.93 16.72 1.74 o -9 4 1 16.13 20.12 1.76 o -8 4 1 95.63 98.55 3.82 o -7 4 1 332.19 321.68 6.12 o -6 4 1 1353.71 1323.14 21.77 o -5 4 1 173.90 180.73 3.71 o -4 4 1 696.07 802.35 13.47 o -3 4 1 487.92 448.95 7.87 o -2 4 1 136.74 236.72 4.48 o -1 4 1 177.77 169.65 3.39 o 0 4 1 1478.00 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-6 -3 9 184.55 193.77 4.74 o -5 -3 9 313.29 303.42 5.33 o -4 -3 9 103.79 106.08 2.51 o -3 -3 9 68.81 74.29 2.01 o -2 -3 9 49.19 60.53 2.61 o -1 -3 9 11.61 16.93 1.00 o 0 -3 9 73.36 82.09 2.65 o 1 -3 9 244.26 250.09 5.62 o 2 -3 9 65.39 62.89 3.10 o 3 -3 9 13.48 15.57 1.33 o 4 -3 9 10.46 9.84 1.87 o 5 -3 9 8.21 9.03 2.04 o -7 -2 9 145.61 149.77 4.08 o -6 -2 9 0.36 -0.20 0.68 o -5 -2 9 123.33 124.46 3.49 o -4 -2 9 38.02 38.38 1.82 o -3 -2 9 11.83 7.48 0.93 o -2 -2 9 179.10 182.63 4.32 o -1 -2 9 190.25 193.26 4.49 o 0 -2 9 22.49 18.39 1.03 o 1 -2 9 67.79 63.84 2.58 o 2 -2 9 112.08 129.54 3.59 o 3 -2 9 59.48 69.52 4.02 o 4 -2 9 70.30 81.16 4.51 o -7 -1 9 9.89 15.31 1.96 o -6 -1 9 14.08 15.15 1.33 o -5 -1 9 109.06 110.17 5.04 o -4 -1 9 297.61 305.84 6.50 o -3 -1 9 112.47 110.51 3.16 o -2 -1 9 27.60 31.11 1.61 o -1 -1 9 42.38 47.35 1.92 o 0 -1 9 0.64 0.78 0.64 o 1 -1 9 13.70 16.79 1.21 o -6 0 9 90.51 95.19 3.68 o -5 0 9 30.35 32.32 1.75 o -4 0 9 175.79 176.41 4.44 o -3 0 9 95.37 94.32 2.94 o 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2.26 o -2 -6 10 111.01 116.23 3.48 o -1 -6 10 19.87 23.83 1.96 o 0 -6 10 26.15 30.63 1.75 o 1 -6 10 20.70 21.45 1.96 o 2 -6 10 12.17 11.18 2.49 o 3 -6 10 56.97 60.95 2.54 o 4 -6 10 65.48 72.34 4.31 o -6 -5 10 20.63 27.47 1.52 o -5 -5 10 85.64 96.27 2.57 o -4 -5 10 34.28 39.43 1.60 o -3 -5 10 76.14 80.34 2.24 o -2 -5 10 128.22 140.85 3.11 o -1 -5 10 50.41 55.93 2.28 o 0 -5 10 1.82 2.06 0.80 o 1 -5 10 66.69 76.22 2.74 o 2 -5 10 124.02 130.61 3.82 o 3 -5 10 10.03 10.36 1.21 o 4 -5 10 61.40 67.38 2.73 o -6 -4 10 6.34 5.88 1.04 o -5 -4 10 2.39 4.47 0.76 o -4 -4 10 79.08 82.97 2.30 o -3 -4 10 2.79 2.56 0.73 o -2 -4 10 61.40 63.81 1.95 o -1 -4 10 427.36 419.06 8.60 o 0 -4 10 101.17 117.62 3.50 o 1 -4 10 18.90 21.07 1.65 o 2 -4 10 85.64 97.28 3.63 o 3 -4 10 12.62 19.48 1.51 o 4 -4 10 1.39 0.49 1.38 o -6 -3 10 0.97 0.69 1.01 o -5 -3 10 3.10 3.68 0.94 o -4 -3 10 91.98 101.91 3.15 o -3 -3 10 344.95 332.35 6.99 o -2 -3 10 132.28 137.29 3.73 o -1 -3 10 76.19 88.19 2.32 o 0 -3 10 73.75 86.44 4.26 o 1 -3 10 9.13 15.49 1.33 o 2 -3 10 25.61 36.06 1.87 o 3 -3 10 33.15 37.29 3.13 o -5 -2 10 19.73 19.45 1.50 o -4 -2 10 188.47 187.29 4.69 o -3 -2 10 94.96 111.92 3.34 o -2 -2 10 5.35 2.25 1.20 o -1 -2 10 9.72 10.25 1.65 o 0 -2 10 59.91 70.83 3.52 o 1 -2 10 10.43 12.29 1.67 o -5 -1 10 55.47 51.74 2.30 o -4 -1 10 1.09 2.32 0.86 o -3 -1 10 58.29 65.32 2.51 o -2 -1 10 26.97 31.20 2.10 o -1 -1 10 6.71 9.95 1.13 o 0 -1 10 105.09 105.64 3.15 o -1 -8 11 75.80 82.11 3.12 o 0 -8 11 25.19 31.83 1.97 o -2 -7 11 53.59 62.28 2.63 o -1 -7 11 32.30 30.07 1.88 o 0 -7 11 7.78 6.99 1.13 o 1 -7 11 4.48 8.88 1.24 o 2 -7 11 113.66 117.00 5.14 o -3 -6 11 6.42 5.49 1.07 o -2 -6 11 22.98 22.87 1.66 o -1 -6 11 67.40 77.52 2.91 o 0 -6 11 74.47 79.35 2.97 o 1 -6 11 127.65 136.49 4.70 o 2 -6 11 43.07 49.28 2.39 o -3 -5 11 103.58 111.86 2.84 o -2 -5 11 70.47 73.87 2.81 o -1 -5 11 147.13 165.00 4.55 o 0 -5 11 100.76 112.14 3.57 o 1 -5 11 0.80 0.01 0.89 o 2 -5 11 0.44 0.58 0.81 o -3 -4 11 108.94 124.61 5.24 o -2 -4 11 86.18 101.13 4.67 o -1 -4 11 74.68 89.32 3.08 o 0 -4 11 32.95 41.83 2.15 o 1 -4 11 18.75 25.70 1.75 o -3 -3 11 95.44 111.91 4.90 o -2 -3 11 102.53 110.76 3.46 o -1 -3 11 1.21 1.37 1.27 o