#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:56:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180810 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014199.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_2014199_Fobs loop_ _publ_author_name 'Gao, Fei' 'Meng, Bian-Hong' 'Wei, Yi-Bin' _publ_section_title ; Hemi[hexaaquamagnesium(II)] (\m-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolato)bis[diaquamagnesium(II)] decahydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m360 _journal_page_last m362 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.421 _cell_angle_beta 84.029 _cell_angle_gamma 84.050 _cell_length_a 9.8714 _cell_length_b 13.1189 _cell_length_c 13.4378 _exptl_crystal_F_000 826.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file na1658Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hs0492p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.68 _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 1 0 0 906.31 924.99 10.62 o 2 0 0 2915.22 3169.51 26.35 o 3 0 0 85.71 73.04 5.89 o 4 0 0 1925.33 2437.26 31.92 o 5 0 0 775.18 910.14 22.12 o 6 0 0 122.70 113.65 10.16 o 7 0 0 64.70 66.41 14.40 o 8 0 0 691.91 715.78 41.90 o 9 0 0 115.24 109.97 20.28 o 10 0 0 299.87 277.10 29.99 o 11 0 0 133.93 140.97 25.07 o -11 1 0 17.15 26.58 12.05 o -10 1 0 126.76 92.03 20.47 o -9 1 0 49.37 37.07 13.20 o -8 1 0 740.61 686.30 40.52 o -7 1 0 1841.04 1864.98 38.68 o -6 1 0 1514.71 1463.61 32.06 o -5 1 0 442.23 459.55 16.65 o -4 1 0 119.53 81.96 7.40 o -3 1 0 1518.46 1526.11 23.50 o -2 1 0 3253.27 3544.99 30.58 o -1 1 0 173.91 172.88 5.29 o 1 1 0 4921.10 5157.48 31.61 o 2 1 0 5886.21 6089.92 36.22 o 3 1 0 22.66 20.76 3.04 o 4 1 0 155.17 149.52 8.14 o 5 1 0 212.03 215.52 10.81 o 6 1 0 3833.93 3822.00 46.96 o 7 1 0 32.20 28.47 10.95 o 8 1 0 256.36 220.85 24.24 o 9 1 0 275.72 203.10 24.28 o 10 1 0 3.46 3.27 7.96 o 11 1 0 188.21 157.98 26.86 o -11 2 0 131.98 151.87 26.22 o -10 2 0 212.44 143.45 24.05 o -9 2 0 2.51 6.53 7.54 o -8 2 0 7.56 0.00 6.07 o -7 2 0 4119.21 4547.80 65.40 o -6 2 0 4611.38 4927.56 60.20 o -5 2 0 1884.34 1917.28 35.18 o -4 2 0 3814.56 4076.06 45.81 o -3 2 0 4999.74 4889.43 45.12 o -2 2 0 3096.15 2977.07 30.58 o -1 2 0 2620.79 2503.40 23.50 o 0 2 0 459.95 468.98 12.00 o 1 2 0 15.41 19.82 4.05 o 2 2 0 245.83 246.61 6.48 o 3 2 0 16296.64 16609.10 63.73 o 4 2 0 8295.47 8873.09 50.62 o 5 2 0 992.43 1030.04 18.39 o 6 2 0 116.34 106.61 9.84 o 7 2 0 19.06 19.50 8.97 o 8 2 0 288.83 261.83 26.03 o 9 2 0 0.05 0.00 5.98 o 10 2 0 383.47 289.66 31.23 o 11 2 0 103.77 116.73 23.64 o -11 3 0 49.43 60.20 17.80 o -10 3 0 13.10 8.55 8.69 o -9 3 0 34.73 69.72 17.20 o -8 3 0 129.28 69.49 15.64 o -7 3 0 99.54 125.83 12.60 o -6 3 0 39.15 60.85 9.01 o -5 3 0 1.26 0.32 3.40 o -4 3 0 1214.21 1366.34 28.06 o -3 3 0 6622.27 6998.82 57.40 o -2 3 0 11218.87 12011.18 67.24 o -1 3 0 11345.28 12126.81 81.59 o 0 3 0 7548.23 7952.33 62.37 o 1 3 0 3527.86 3844.90 47.05 o 2 3 0 6216.31 6781.06 49.15 o 3 3 0 2834.51 3312.62 27.34 o 4 3 0 2380.50 2693.09 26.66 o 5 3 0 1948.25 1977.15 34.52 o 6 3 0 586.94 559.91 47.60 o 7 3 0 902.88 861.07 43.37 o 8 3 0 38.65 51.24 14.53 o 9 3 0 278.42 277.79 29.21 o 10 3 0 167.39 152.60 26.12 o 11 3 0 23.12 34.08 13.29 o -10 4 0 28.21 19.50 10.49 o -9 4 0 119.87 125.79 21.11 o -8 4 0 5.44 21.06 7.22 o -7 4 0 698.03 621.12 25.39 o -6 4 0 72.15 38.36 8.00 o -5 4 0 940.35 981.47 27.27 o -4 4 0 3300.30 3572.72 47.46 o -3 4 0 149.14 150.62 9.75 o -2 4 0 6.67 24.33 4.42 o -1 4 0 6780.96 7058.38 66.00 o 0 4 0 360.47 460.66 16.97 o 1 4 0 14610.38 15633.53 108.22 o 2 4 0 2567.90 2984.83 41.39 o 3 4 0 26.05 19.28 4.52 o 4 4 0 89.38 76.66 8.49 o 5 4 0 4.90 5.29 3.27 o 6 4 0 329.50 295.21 65.56 o 7 4 0 433.21 408.30 21.30 o 8 4 0 7.91 10.44 8.60 o 9 4 0 446.13 458.82 37.48 o 10 4 0 89.84 94.33 21.85 o 11 4 0 15.37 10.62 10.49 o -10 5 0 4.45 10.30 8.00 o -9 5 0 160.68 184.20 25.85 o -8 5 0 93.04 98.75 12.79 o -7 5 0 563.34 520.08 23.78 o -6 5 0 209.62 296.28 17.25 o -5 5 0 143.01 193.35 13.43 o -4 5 0 448.95 370.79 16.42 o -3 5 0 10654.53 11196.20 81.45 o -2 5 0 6758.66 7072.82 59.51 o -1 5 0 7828.32 8024.44 78.51 o 0 5 0 32.18 27.92 6.12 o 1 5 0 48.44 53.17 8.05 o 2 5 0 2181.08 2329.09 48.57 o 3 5 0 711.26 711.47 20.26 o 4 5 0 87.45 71.10 8.36 o 5 5 0 97.00 106.35 10.89 o 6 5 0 1.43 2.15 4.66 o 7 5 0 204.75 200.06 15.89 o 8 5 0 1992.01 2020.04 49.58 o 9 5 0 52.67 52.39 16.93 o 10 5 0 127.76 103.94 22.12 o 11 5 0 282.79 278.25 32.93 o -9 6 0 266.40 311.78 30.22 o -8 6 0 56.10 91.57 13.06 o -7 6 0 771.61 790.84 30.03 o -6 6 0 278.17 290.16 17.75 o -5 6 0 885.02 777.73 26.17 o -4 6 0 37.66 15.59 5.61 o -3 6 0 47.21 34.17 6.16 o -2 6 0 4866.65 4723.08 51.51 o -1 6 0 143.61 163.27 12.69 o 0 6 0 4330.19 4346.95 62.46 o 1 6 0 18304.88 20766.71 144.19 o 2 6 0 109.85 130.34 13.57 o 3 6 0 6985.04 7945.85 70.99 o 4 6 0 2005.54 2182.74 39.88 o 5 6 0 452.22 465.44 20.40 o 6 6 0 494.37 496.20 22.31 o 7 6 0 799.01 813.64 55.72 o 8 6 0 280.41 251.07 27.60 o 9 6 0 75.58 70.41 18.99 o 10 6 0 19.20 23.32 13.80 o 11 6 0 0.03 22.58 12.46 o -9 7 0 115.68 108.96 21.06 o -8 7 0 447.95 409.56 34.63 o -7 7 0 703.86 828.60 31.64 o -6 7 0 173.50 198.78 15.27 o -5 7 0 3.72 4.51 5.24 o -4 7 0 64.56 58.32 8.65 o -3 7 0 2.81 1.84 3.82 o -2 7 0 1981.45 1746.14 33.99 o -1 7 0 1111.08 1251.59 36.38 o 0 7 0 1590.72 1677.11 41.81 o 1 7 0 3531.60 3556.76 64.34 o 2 7 0 5918.75 6590.40 93.00 o 3 7 0 202.36 176.96 12.58 o 4 7 0 65.22 59.54 15.66 o 5 7 0 828.50 858.09 28.54 o 6 7 0 169.91 147.11 14.37 o 7 7 0 0.10 5.38 6.89 o 8 7 0 1.49 3.36 8.74 o 9 7 0 376.00 415.31 38.08 o 10 7 0 302.75 320.66 36.29 o -9 8 0 188.14 186.18 27.96 o -8 8 0 3.61 1.93 8.00 o -7 8 0 124.01 104.22 20.65 o -6 8 0 858.66 974.11 50.96 o -5 8 0 13.41 36.33 8.55 o -4 8 0 1043.44 1036.39 30.77 o -3 8 0 583.00 685.47 24.01 o -2 8 0 34.84 13.80 5.20 o -1 8 0 371.64 431.13 17.98 o 0 8 0 869.96 979.22 34.17 o 1 8 0 20.25 16.01 7.36 o 2 8 0 104.45 113.78 14.99 o 3 8 0 1083.51 1064.95 42.36 o 4 8 0 7.47 3.23 4.72 o 5 8 0 494.77 474.28 22.04 o 6 8 0 20.02 18.84 7.01 o 7 8 0 544.66 528.91 38.82 o 8 8 0 190.86 218.09 26.91 o 9 8 0 271.15 279.91 32.52 o 10 8 0 7.24 9.61 13.38 o -8 9 0 300.04 320.01 33.48 o -7 9 0 16.13 14.03 11.73 o -6 9 0 7.28 7.86 8.28 o -5 9 0 448.00 421.93 34.72 o -4 9 0 954.10 1051.52 52.02 o -3 9 0 17.02 16.70 6.62 o -2 9 0 106.69 88.58 10.07 o -1 9 0 443.25 534.61 21.06 o 0 9 0 4582.20 4504.52 77.68 o 2 9 0 165.48 181.39 18.63 o 3 9 0 1276.39 1409.52 51.28 o 4 9 0 1.60 2.65 4.57 o 5 9 0 353.43 396.19 21.41 o 6 9 0 11.63 16.45 6.86 o 7 9 0 358.81 343.06 31.78 o 8 9 0 290.48 317.90 32.42 o 9 9 0 6.21 18.21 12.37 o 10 9 0 58.38 85.64 24.79 o -8 10 0 119.11 122.39 25.30 o -7 10 0 144.03 164.01 26.40 o -6 10 0 47.19 56.98 17.29 o -5 10 0 20.03 26.58 12.60 o -4 10 0 429.01 356.21 32.19 o -3 10 0 57.79 32.10 13.43 o -2 10 0 147.75 160.97 22.03 o -1 10 0 843.84 830.57 27.37 o 0 10 0 0.68 3.86 4.19 o 1 10 0 1625.82 1806.85 53.53 o 2 10 0 260.78 222.74 21.39 o 3 10 0 52.07 44.11 12.60 o 4 10 0 642.56 651.20 26.54 o 5 10 0 444.18 415.37 23.23 o 6 10 0 75.19 75.29 18.49 o 7 10 0 5.77 12.69 10.39 o 8 10 0 8.33 23.87 14.07 o 9 10 0 2.12 12.65 12.56 o -7 11 0 338.54 355.84 37.25 o -6 11 0 3.91 5.84 9.89 o -5 11 0 14.34 4.23 8.28 o -4 11 0 27.10 22.12 12.37 o -3 11 0 391.49 405.10 35.00 o -2 11 0 1148.90 1275.92 59.19 o -1 11 0 279.22 303.64 28.61 o 0 11 0 66.76 50.59 14.07 o 1 11 0 85.33 78.32 15.04 o 2 11 0 1716.49 1941.84 62.14 o 3 11 0 209.69 190.64 20.97 o 4 11 0 225.39 217.27 16.32 o 5 11 0 67.84 54.13 10.48 o 6 11 0 163.40 202.09 27.60 o 7 11 0 41.53 50.04 17.11 o 8 11 0 198.30 196.62 29.76 o 9 11 0 145.07 152.37 28.88 o -6 12 0 46.92 51.83 18.49 o -5 12 0 63.81 82.69 21.52 o -4 12 0 21.08 32.38 14.63 o -3 12 0 17.76 22.49 12.42 o -2 12 0 9.84 13.06 9.89 o -1 12 0 288.36 240.45 26.86 o 0 12 0 415.17 370.65 32.29 o 1 12 0 343.98 336.43 30.49 o 3 12 0 76.94 57.21 15.41 o 4 12 0 243.63 257.06 18.42 o 5 12 0 71.56 90.79 19.45 o 6 12 0 589.41 606.36 44.06 o 7 12 0 57.84 72.39 20.51 o 8 12 0 579.86 669.88 50.96 o -5 13 0 11.02 8.09 13.66 o -4 13 0 284.74 280.92 32.33 o -3 13 0 102.10 92.08 22.49 o -2 13 0 61.05 66.96 19.45 o -1 13 0 218.25 177.48 26.81 o 0 13 0 50.70 100.49 20.51 o 1 13 0 52.99 81.18 18.81 o 2 13 0 1370.71 1583.37 65.17 o 5 13 0 24.64 34.13 16.79 o 6 13 0 339.08 356.67 35.51 o 7 13 0 2.89 0.97 12.51 o -4 14 0 15.26 24.10 11.31 o -3 14 0 72.88 60.20 19.41 o -2 14 0 292.99 293.57 33.16 o -1 14 0 20.33 21.34 11.77 o 0 14 0 968.71 1112.00 60.71 o 1 14 0 23.95 27.41 12.37 o 2 14 0 292.58 266.85 29.76 o -2 15 0 102.52 100.26 22.35 o -1 15 0 2.13 2.25 6.62 o 0 15 0 219.76 254.70 30.91 o 1 15 0 132.45 128.23 24.93 o 2 15 0 496.74 591.41 44.29 o -2 -15 1 38.90 56.75 17.02 o -1 -15 1 0.27 9.89 9.24 o 0 -15 1 0.84 0.64 7.91 o 1 -15 1 16.61 23.13 11.41 o -6 -14 1 1.30 0.00 12.51 o -1 -14 1 31.65 53.95 17.57 o 0 -14 1 27.61 23.59 12.10 o 1 -14 1 3.50 7.45 9.20 o 2 -14 1 11.70 18.76 11.82 o 3 -14 1 90.49 89.55 21.62 o 4 -14 1 14.37 21.02 11.13 o -7 -13 1 60.94 53.35 19.50 o -6 -13 1 182.63 237.09 29.39 o -5 -13 1 43.38 58.50 18.21 o -4 -13 1 486.13 453.30 37.02 o -3 -13 1 168.35 156.42 24.05 o 0 -13 1 225.77 259.58 29.02 o 1 -13 1 46.35 36.84 15.55 o 2 -13 1 471.98 432.92 38.36 o 3 -13 1 351.85 390.70 37.48 o 4 -13 1 185.34 183.88 28.98 o 5 -13 1 210.11 178.22 30.22 o -8 -12 1 0.02 4.65 13.98 o -7 -12 1 28.69 51.56 17.98 o -6 -12 1 220.63 171.92 26.91 o -5 -12 1 5.44 7.96 10.35 o -4 -12 1 304.36 355.61 31.32 o -3 -12 1 33.69 63.38 15.82 o -2 -12 1 765.46 755.01 40.20 o -1 -12 1 289.22 290.39 25.25 o 1 -12 1 193.80 141.98 23.00 o 2 -12 1 536.49 545.24 40.66 o 3 -12 1 17.52 16.65 9.89 o 4 -12 1 437.19 426.95 38.59 o 5 -12 1 41.87 40.80 16.47 o 6 -12 1 189.90 197.63 31.04 o -7 -11 1 275.65 245.55 30.22 o -6 -11 1 3.67 3.59 10.53 o -5 -11 1 42.61 35.00 13.98 o -4 -11 1 77.08 114.15 19.91 o -3 -11 1 558.82 542.43 36.43 o -2 -11 1 212.70 208.48 21.66 o -1 -11 1 732.42 839.68 40.11 o 0 -11 1 21.20 18.86 9.43 o 1 -11 1 32.34 32.06 10.26 o 2 -11 1 876.44 800.17 46.54 o 3 -11 1 445.40 467.69 37.12 o 4 -11 1 88.81 146.39 23.92 o 5 -11 1 18.00 17.11 10.95 o 6 -11 1 63.82 43.51 16.83 o 7 -11 1 100.50 103.44 24.38 o -9 -10 1 32.58 32.01 16.28 o -8 -10 1 89.13 92.72 21.52 o -7 -10 1 131.31 116.13 22.90 o -6 -10 1 29.86 26.63 12.33 o -5 -10 1 5.16 9.75 10.21 o -4 -10 1 0.60 4.87 5.82 o -3 -10 1 10.98 24.24 10.07 o -2 -10 1 825.58 834.48 40.47 o -1 -10 1 0.81 6.94 6.81 o 0 -10 1 1.45 8.19 6.67 o 1 -10 1 1198.00 1245.88 46.08 o 2 -10 1 0.24 0.00 3.96 o 3 -10 1 14.48 24.65 7.82 o 4 -10 1 122.79 95.80 20.05 o 5 -10 1 241.37 251.81 28.15 o 6 -10 1 41.05 34.26 14.72 o 7 -10 1 51.85 44.29 15.82 o 8 -10 1 102.93 94.56 22.17 o -10 -9 1 104.15 109.28 24.47 o -9 -9 1 78.76 66.92 20.14 o -8 -9 1 256.75 228.49 30.49 o -7 -9 1 74.30 92.21 19.82 o -6 -9 1 0.15 0.51 7.27 o -5 -9 1 2.33 15.91 10.07 o -4 -9 1 1385.94 1420.01 37.08 o -3 -9 1 310.40 287.91 24.70 o -2 -9 1 279.85 344.16 25.85 o -1 -9 1 34.26 67.52 12.37 o 0 -9 1 60.94 37.58 9.93 o 1 -9 1 11.31 8.97 6.21 o 2 -9 1 316.80 364.58 24.47 o 3 -9 1 0.22 1.24 4.65 o 4 -9 1 305.59 291.82 18.07 o 5 -9 1 44.08 42.22 9.15 o 6 -9 1 322.96 228.67 26.68 o 7 -9 1 119.77 140.09 23.59 o 8 -9 1 214.54 237.96 28.98 o -10 -8 1 72.44 80.07 22.81 o -9 -8 1 189.25 199.19 28.88 o -8 -8 1 555.38 512.26 40.75 o -7 -8 1 35.99 24.74 13.11 o -6 -8 1 1091.41 949.55 48.94 o -5 -8 1 984.83 948.03 30.15 o -4 -8 1 1804.23 1897.58 99.69 o -3 -8 1 174.28 183.69 20.10 o -2 -8 1 7.50 17.29 8.60 o -1 -8 1 2179.37 2219.68 57.17 o 0 -8 1 179.28 259.63 19.36 o 1 -8 1 66.38 89.09 12.56 o 2 -8 1 164.81 215.29 18.40 o 3 -8 1 450.65 368.90 18.30 o 4 -8 1 116.17 97.50 11.41 o 5 -8 1 542.83 530.89 24.19 o 6 -8 1 8.69 12.00 6.53 o 7 -8 1 10.07 22.08 7.59 o 8 -8 1 35.82 18.40 13.15 o 9 -8 1 40.24 65.03 21.62 o -10 -7 1 236.60 197.08 30.91 o -9 -7 1 245.82 226.01 31.14 o -8 -7 1 34.70 37.12 14.35 o -7 -7 1 13.45 4.51 8.55 o -6 -7 1 135.55 132.05 13.33 o -5 -7 1 32.66 36.80 8.04 o -4 -7 1 2458.83 2581.00 44.51 o -3 -7 1 18.54 8.46 4.76 o -2 -7 1 474.30 509.13 27.23 o -1 -7 1 88.46 65.77 11.41 o 0 -7 1 1411.75 1334.33 40.06 o 1 -7 1 323.02 243.34 17.34 o 2 -7 1 312.52 382.15 22.40 o 3 -7 1 5.00 16.19 5.57 o 4 -7 1 1615.37 1766.38 38.96 o 5 -7 1 49.17 43.69 8.83 o 6 -7 1 44.96 47.33 9.20 o 7 -7 1 132.77 142.16 14.86 o 8 -7 1 20.40 18.44 8.00 o -10 -6 1 126.76 145.29 27.04 o -9 -6 1 2.28 7.13 9.24 o -8 -6 1 640.92 593.12 41.99 o -7 -6 1 76.13 75.20 17.39 o -6 -6 1 608.45 625.83 24.55 o -5 -6 1 89.82 82.74 10.03 o -4 -6 1 284.57 343.09 16.06 o -3 -6 1 160.65 130.46 9.89 o -2 -6 1 1147.80 1204.21 39.32 o -1 -6 1 2167.62 2430.78 52.16 o 0 -6 1 1209.94 1192.26 35.51 o 1 -6 1 1564.09 1673.43 41.12 o 2 -6 1 0.15 0.00 4.05 o 3 -6 1 364.91 273.42 14.35 o 4 -6 1 706.83 877.99 26.49 o 5 -6 1 20.28 40.89 8.00 o 6 -6 1 551.26 480.76 22.54 o 7 -6 1 10.30 12.14 6.39 o 8 -6 1 517.99 518.79 26.03 o 9 -6 1 15.50 26.03 12.65 o 10 -6 1 7.19 16.88 7.31 o -11 -5 1 161.92 144.14 27.50 o -10 -5 1 544.58 525.60 43.42 o -9 -5 1 11.36 15.68 10.30 o -8 -5 1 1129.44 1128.10 56.39 o -7 -5 1 1418.96 1336.63 37.58 o -6 -5 1 188.64 194.96 14.32 o -5 -5 1 1775.99 1802.32 45.97 o -4 -5 1 172.18 168.12 11.44 o -3 -5 1 7.99 4.52 3.41 o -2 -5 1 2286.15 2535.50 53.40 o -1 -5 1 5050.39 5290.16 71.06 o 0 -5 1 6435.15 6896.02 78.88 o 1 -5 1 74.59 82.74 9.38 o 2 -5 1 317.23 389.05 20.01 o 3 -5 1 105.66 126.02 9.89 o 4 -5 1 193.38 223.75 13.29 o 5 -5 1 1377.88 1234.34 32.24 o 6 -5 1 1221.58 1209.50 33.99 o 7 -5 1 444.24 495.38 23.27 o 8 -5 1 54.83 63.93 10.95 o 9 -5 1 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