#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015183.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_2015183_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'McGaff, Robert W.' 'Kieler, Heidi M.' _publ_section_title ; Why magnesium is five-coordinate in methanol(phthalocyaninato)magnesium(II) ; _journal_coeditor_code RB1016 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m472 _journal_page_last m475 _journal_volume 61 _journal_year 2005 _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 100.103 _cell_angle_gamma 90.000 _cell_length_a 13.1896 _cell_length_b 24.3104 _cell_length_c 8.0185 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7996 _[local]_cod_data_source_file rb1016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MCG015A IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.77 _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+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 2 0 0 23989.82 23761.12 440.60 o 3 0 0 10563.92 11604.18 145.77 o 4 0 0 2414.68 2576.07 38.93 o 5 0 0 19238.41 19646.99 246.02 o 6 0 0 772.36 931.05 21.63 o 7 0 0 447.36 658.46 24.29 o 8 0 0 8187.42 8738.40 119.99 o 9 0 0 6035.79 6350.74 93.05 o 10 0 0 7282.57 7366.23 119.51 o 11 0 0 3268.91 3124.58 57.34 o 12 0 0 598.87 599.35 25.80 o 13 0 0 6.99 -0.21 17.52 o 14 0 0 67.51 50.81 21.52 o 15 0 0 226.20 211.80 37.06 o 1 1 0 2.47 -1.06 1.06 o 2 1 0 447.91 438.79 6.81 o 3 1 0 467.16 469.41 8.48 o 4 1 0 25.30 37.24 4.90 o 5 1 0 2056.11 2117.91 24.57 o 6 1 0 16.23 10.62 5.18 o 7 1 0 270.37 353.16 10.62 o 8 1 0 743.43 776.86 15.71 o 9 1 0 1732.38 1781.87 25.95 o 10 1 0 3573.10 3443.34 41.95 o 11 1 0 1006.77 973.64 22.74 o 12 1 0 211.71 243.88 13.84 o 13 1 0 82.80 116.94 19.64 o 14 1 0 5.94 8.56 13.63 o 15 1 0 404.02 512.30 29.25 o 16 1 0 63.28 0.98 29.08 o 1 2 0 6710.49 6866.64 76.07 o 2 2 0 860.89 827.56 10.10 o 3 2 0 1013.21 940.74 12.74 o 4 2 0 238.74 268.00 7.26 o 5 2 0 4.38 3.04 5.03 o 6 2 0 3264.72 3522.84 42.16 o 7 2 0 38.43 70.48 7.54 o 8 2 0 2118.52 2173.09 31.16 o 9 2 0 857.32 901.94 17.49 o 10 2 0 2314.34 2241.07 30.93 o 11 2 0 1166.53 1030.95 20.67 o 12 2 0 50.86 29.77 10.52 o 13 2 0 0.05 -11.47 11.47 o 14 2 0 47.97 69.86 15.38 o 15 2 0 344.74 472.34 65.16 o 16 2 0 0.03 -25.28 25.28 o 1 3 0 198.91 178.49 4.85 o 2 3 0 34.93 37.39 3.61 o 3 3 0 64.62 68.66 4.49 o 4 3 0 481.70 477.02 9.38 o 5 3 0 286.64 338.58 8.91 o 6 3 0 776.54 909.75 14.85 o 7 3 0 588.22 613.16 23.15 o 8 3 0 2282.49 2213.30 28.38 o 9 3 0 629.49 636.47 14.79 o 10 3 0 93.52 107.53 9.57 o 11 3 0 1290.59 1235.78 40.11 o 12 3 0 91.23 101.27 12.68 o 13 3 0 79.45 33.28 12.72 o 14 3 0 167.59 157.01 22.27 o 15 3 0 133.59 144.45 29.02 o 16 3 0 45.97 -13.25 28.10 o 0 4 0 752.94 707.45 12.22 o 1 4 0 2225.58 2110.99 23.38 o 2 4 0 1965.78 1933.94 22.51 o 3 4 0 1491.21 1466.36 16.93 o 4 4 0 2014.37 1948.20 23.56 o 5 4 0 1224.44 1215.66 16.64 o 6 4 0 1616.26 1607.23 21.00 o 7 4 0 351.62 333.16 10.10 o 8 4 0 15.10 6.27 5.89 o 9 4 0 1212.14 1105.12 19.44 o 10 4 0 25.39 17.48 7.69 o 11 4 0 1442.45 1357.35 24.04 o 12 4 0 359.01 372.51 18.03 o 13 4 0 733.42 649.24 25.16 o 14 4 0 0.73 19.31 39.58 o 15 4 0 315.52 467.69 41.60 o 16 4 0 15.96 46.02 30.43 o 1 5 0 61.82 66.67 4.57 o 2 5 0 259.92 233.62 7.34 o 3 5 0 48.36 44.87 4.41 o 4 5 0 685.98 682.88 11.23 o 5 5 0 7.02 2.32 4.18 o 6 5 0 548.15 572.50 11.76 o 7 5 0 59.99 52.77 6.19 o 8 5 0 527.51 554.62 13.08 o 9 5 0 624.41 604.52 14.55 o 10 5 0 29.22 46.54 12.93 o 11 5 0 2923.14 2846.54 41.91 o 12 5 0 0.44 2.81 12.70 o 13 5 0 197.36 207.74 18.99 o 14 5 0 0.88 -2.19 23.75 o 15 5 0 167.46 224.21 31.02 o 16 5 0 2.65 14.81 36.94 o 0 6 0 0.75 1.59 4.38 o 1 6 0 2094.53 1926.78 28.19 o 2 6 0 2749.30 2501.00 28.77 o 3 6 0 228.58 244.43 8.26 o 4 6 0 6577.48 6783.75 63.68 o 5 6 0 4762.00 4952.28 48.91 o 6 6 0 2613.56 2719.76 30.71 o 7 6 0 428.40 333.42 9.96 o 8 6 0 2.07 0.43 7.07 o 9 6 0 407.95 381.16 12.28 o 10 6 0 297.67 291.68 12.07 o 11 6 0 236.92 265.83 14.75 o 12 6 0 298.17 275.24 19.63 o 13 6 0 284.23 312.02 21.46 o 14 6 0 2.01 14.96 20.61 o 15 6 0 400.29 413.48 36.65 o 1 7 0 31.99 29.16 3.62 o 2 7 0 105.25 120.84 7.81 o 3 7 0 3.40 8.28 4.90 o 4 7 0 50.22 45.58 5.22 o 5 7 0 1019.31 1010.85 15.01 o 6 7 0 13.59 -4.45 4.45 o 7 7 0 51.70 54.69 6.31 o 8 7 0 237.83 267.69 10.16 o 9 7 0 1379.03 1278.82 21.02 o 10 7 0 6.27 6.29 7.33 o 11 7 0 812.74 758.64 26.09 o 12 7 0 19.41 -7.00 15.83 o 13 7 0 0.48 6.10 16.48 o 14 7 0 9.89 6.53 20.68 o 15 7 0 17.83 2.33 21.30 o 0 8 0 3.28 15.69 5.95 o 1 8 0 136.38 150.81 9.75 o 2 8 0 6357.95 6081.68 64.52 o 3 8 0 766.40 756.11 13.86 o 4 8 0 4436.11 4262.22 47.86 o 5 8 0 13498.64 14366.41 129.72 o 6 8 0 645.56 756.37 13.40 o 7 8 0 1195.24 1063.23 17.08 o 8 8 0 162.86 201.28 9.77 o 9 8 0 594.77 567.60 14.00 o 10 8 0 91.10 103.06 11.12 o 11 8 0 45.34 43.30 12.97 o 12 8 0 290.12 281.84 20.04 o 13 8 0 45.44 56.49 33.18 o 14 8 0 6.48 -4.56 17.77 o 15 8 0 121.96 142.31 27.29 o 1 9 0 64.06 63.51 7.53 o 2 9 0 288.97 284.04 9.14 o 3 9 0 5.15 0.26 5.13 o 4 9 0 488.81 451.78 11.57 o 5 9 0 2438.31 2576.36 33.18 o 6 9 0 173.33 189.09 13.89 o 7 9 0 785.11 689.79 13.67 o 8 9 0 217.40 225.77 9.97 o 9 9 0 129.89 140.09 11.32 o 10 9 0 599.55 536.23 20.32 o 11 9 0 565.79 526.68 21.70 o 12 9 0 540.11 503.49 23.70 o 13 9 0 282.00 337.73 25.99 o 14 9 0 131.31 153.21 40.28 o 15 9 0 528.07 565.40 42.33 o 0 10 0 92.02 96.98 7.69 o 1 10 0 197.29 193.98 10.67 o 2 10 0 318.99 356.29 10.13 o 3 10 0 977.72 983.64 16.86 o 4 10 0 5.65 -0.96 5.26 o 5 10 0 159.19 150.58 9.04 o 6 10 0 0.37 -1.80 3.93 o 7 10 0 143.12 159.95 10.40 o 8 10 0 0.06 0.61 7.61 o 9 10 0 1745.89 1681.49 28.71 o 10 10 0 48.13 62.93 13.03 o 11 10 0 1117.73 1004.34 28.67 o 12 10 0 7.99 13.06 15.45 o 13 10 0 43.37 46.65 18.83 o 14 10 0 3.08 -9.49 18.23 o 15 10 0 213.67 270.90 33.96 o 1 11 0 12.95 9.29 4.06 o 2 11 0 49.89 69.34 8.20 o 3 11 0 987.69 992.07 17.35 o 4 11 0 196.99 207.88 10.38 o 5 11 0 384.21 432.06 12.35 o 6 11 0 18.24 14.47 7.07 o 7 11 0 107.38 141.10 10.06 o 8 11 0 452.06 453.60 15.58 o 9 11 0 544.24 464.09 15.60 o 10 11 0 1361.24 1290.93 30.85 o 11 11 0 2024.91 1930.61 51.84 o 12 11 0 1209.40 1140.07 36.92 o 13 11 0 262.78 359.23 35.56 o 14 11 0 99.06 71.20 21.72 o 15 11 0 19.78 31.74 25.90 o 0 12 0 259.41 204.01 11.61 o 1 12 0 13.63 19.76 5.74 o 2 12 0 30.54 51.81 6.74 o 3 12 0 844.23 795.70 15.80 o 4 12 0 838.25 782.32 15.98 o 5 12 0 1.49 -2.57 5.91 o 6 12 0 82.55 101.37 9.12 o 7 12 0 227.73 219.90 11.56 o 8 12 0 412.32 401.61 14.34 o 9 12 0 0.34 5.34 10.37 o 10 12 0 98.45 86.39 13.96 o 11 12 0 424.50 438.02 23.06 o 12 12 0 27.49 22.41 21.96 o 13 12 0 16.12 0.50 17.85 o 14 12 0 17.69 -3.43 20.44 o 1 13 0 18.04 15.95 4.80 o 2 13 0 70.84 79.62 7.40 o 3 13 0 27.59 31.84 9.73 o 4 13 0 31.02 35.21 7.30 o 5 13 0 5.23 -1.63 6.31 o 6 13 0 1246.83 1226.74 22.13 o 7 13 0 188.54 190.87 11.56 o 8 13 0 1138.95 1046.89 21.89 o 9 13 0 1551.48 1458.07 32.24 o 10 13 0 1283.80 1179.59 30.31 o 11 13 0 15.26 7.07 14.98 o 12 13 0 112.71 118.56 21.53 o 13 13 0 3.35 -12.79 18.58 o 14 13 0 280.78 322.25 29.22 o 0 14 0 3660.55 3741.10 62.55 o 1 14 0 3519.62 3686.30 39.07 o 2 14 0 619.38 542.27 13.44 o 3 14 0 650.17 671.95 15.27 o 4 14 0 487.28 448.29 13.20 o 5 14 0 94.10 101.20 12.61 o 6 14 0 952.57 966.40 21.34 o 7 14 0 2872.29 2726.74 38.58 o 8 14 0 1037.17 995.95 24.46 o 9 14 0 1612.17 1506.28 33.43 o 10 14 0 145.46 122.69 15.94 o 11 14 0 0.15 -14.56 14.56 o 12 14 0 212.42 254.49 24.65 o 13 14 0 10.07 15.67 20.22 o 14 14 0 164.35 238.48 33.91 o 1 15 0 65.31 81.59 8.04 o 2 15 0 2.55 -6.18 6.18 o 3 15 0 10.65 8.41 7.91 o 4 15 0 55.17 67.39 9.25 o 5 15 0 104.10 135.32 10.30 o 6 15 0 231.66 256.83 15.66 o 7 15 0 6.60 2.20 8.21 o 8 15 0 25.58 11.27 11.37 o 9 15 0 41.52 37.51 13.46 o 10 15 0 74.76 58.16 20.65 o 11 15 0 22.60 26.77 23.63 o 12 15 0 4.26 -8.92 17.25 o 13 15 0 22.07 11.44 20.19 o 14 15 0 175.89 220.96 33.56 o 0 16 0 206.04 239.55 23.55 o 1 16 0 1114.77 1085.52 17.01 o 2 16 0 1629.21 1621.65 25.49 o 3 16 0 155.19 147.84 10.21 o 4 16 0 1702.31 1615.22 31.15 o 5 16 0 652.66 599.70 16.08 o 6 16 0 2006.44 1937.98 30.90 o 7 16 0 4842.55 4746.89 59.25 o 8 16 0 36.28 37.51 12.51 o 9 16 0 49.11 32.37 13.56 o 10 16 0 113.03 112.64 19.15 o 11 16 0 16.77 2.99 16.84 o 12 16 0 257.53 345.10 28.86 o 13 16 0 44.14 18.48 21.16 o 1 17 0 35.78 37.13 7.35 o 2 17 0 12.41 26.88 8.73 o 3 17 0 258.86 285.94 12.92 o 4 17 0 128.74 162.98 11.03 o 5 17 0 146.26 145.99 11.31 o 6 17 0 1141.35 1036.11 22.18 o 7 17 0 799.57 864.05 21.02 o 8 17 0 19.32 13.80 12.36 o 9 17 0 175.67 190.20 18.02 o 10 17 0 102.65 107.03 19.22 o 11 17 0 170.70 168.79 23.26 o 12 17 0 581.86 674.36 62.60 o 13 17 0 9.14 5.38 21.52 o 0 18 0 66.93 78.01 14.88 o 1 18 0 167.78 174.23 10.74 o 2 18 0 592.11 575.21 17.01 o 3 18 0 228.97 262.13 13.13 o 4 18 0 8.12 -3.52 7.67 o 5 18 0 5.85 -8.05 8.05 o 6 18 0 401.89 411.92 18.52 o 7 18 0 185.00 192.10 13.62 o 8 18 0 237.91 231.06 21.94 o 9 18 0 243.16 283.71 28.55 o 10 18 0 73.92 73.08 19.52 o 11 18 0 87.96 59.34 20.31 o 12 18 0 65.73 98.94 32.68 o 13 18 0 121.51 191.97 27.36 o 1 19 0 46.70 45.03 8.60 o 2 19 0 0.00 -2.71 8.51 o 3 19 0 0.81 -1.15 8.43 o 4 19 0 2.62 -7.53 8.31 o 5 19 0 0.38 -0.89 8.85 o 6 19 0 0.04 22.56 24.49 o 7 19 0 370.81 375.47 20.14 o 8 19 0 403.15 467.81 22.11 o 9 19 0 1753.56 1610.33 43.45 o 10 19 0 169.29 190.23 22.50 o 11 19 0 460.39 523.57 32.61 o 12 19 0 4.31 18.75 21.02 o 0 20 0 2374.85 2137.97 53.19 o 1 20 0 1996.13 1846.09 36.54 o 2 20 0 1448.61 1313.90 25.53 o 3 20 0 518.76 483.75 24.81 o 4 20 0 31.88 36.32 10.35 o 5 20 0 90.41 124.71 12.04 o 6 20 0 0.54 13.82 15.08 o 7 20 0 103.92 105.94 15.55 o 8 20 0 1269.32 1233.40 40.12 o 9 20 0 79.14 88.78 19.78 o 10 20 0 217.05 277.41 28.21 o 11 20 0 825.19 797.39 34.97 o 12 20 0 142.02 208.10 28.66 o 1 21 0 32.81 41.91 11.15 o 2 21 0 135.73 153.60 14.34 o 3 21 0 185.25 219.65 17.84 o 4 21 0 438.39 445.27 16.48 o 5 21 0 552.41 490.38 17.45 o 6 21 0 874.53 820.10 21.65 o 7 21 0 629.09 560.81 29.85 o 8 21 0 320.26 325.08 29.87 o 9 21 0 186.13 193.12 31.06 o 10 21 0 96.02 108.72 22.37 o 11 21 0 27.22 38.13 20.87 o 0 22 0 5871.67 5647.14 109.72 o 1 22 0 0.65 -8.85 10.91 o 2 22 0 14.12 14.82 11.48 o 3 22 0 294.80 313.03 18.60 o 4 22 0 1190.46 1123.29 24.63 o 5 22 0 1093.96 1027.17 24.28 o 6 22 0 1740.33 1545.95 43.91 o 7 22 0 25.13 23.01 16.04 o 8 22 0 549.43 537.19 58.18 o 9 22 0 18.25 7.99 17.46 o 10 22 0 161.36 210.42 29.89 o 11 22 0 97.37 136.08 24.50 o 1 23 0 839.77 828.56 24.85 o 2 23 0 438.35 455.22 19.98 o 3 23 0 165.24 202.54 19.78 o 4 23 0 412.59 368.24 23.93 o 5 23 0 69.73 74.13 12.92 o 6 23 0 63.77 95.93 22.89 o 7 23 0 285.81 305.28 23.98 o 8 23 0 367.73 375.78 27.44 o 9 23 0 20.88 -3.29 18.65 o 10 23 0 106.65 126.85 24.37 o 0 24 0 4418.55 4024.91 87.33 o 1 24 0 14.58 19.06 13.15 o 2 24 0 4864.04 4657.03 68.76 o 3 24 0 529.88 536.07 21.60 o 4 24 0 563.38 541.25 34.28 o 5 24 0 0.10 12.02 14.89 o 6 24 0 449.68 424.98 23.04 o 7 24 0 353.95 343.89 26.16 o 8 24 0 2.16 -17.62 17.62 o 9 24 0 52.80 48.49 21.78 o 1 25 0 34.91 40.14 14.34 o 2 25 0 415.17 496.09 26.72 o 3 25 0 277.86 307.74 22.33 o 4 25 0 398.49 473.06 37.78 o 5 25 0 1.37 6.26 21.81 o 6 25 0 1.14 -17.65 17.65 o 7 25 0 14.88 31.09 23.26 o 8 25 0 95.03 76.47 21.89 o 9 25 0 222.45 243.98 27.54 o 0 26 0 207.53 350.29 74.61 o 1 26 0 57.99 57.70 15.40 o 2 26 0 774.65 825.73 31.86 o 3 26 0 328.99 402.48 40.26 o 4 26 0 96.42 109.18 28.02 o 5 26 0 57.77 35.41 22.86 o 6 26 0 109.01 145.48 32.03 o 7 26 0 228.89 300.16 35.59 o 8 26 0 26.10 28.65 20.98 o 1 27 0 2.28 -10.05 16.33 o 2 27 0 15.24 22.75 15.97 o 3 27 0 0.89 10.51 22.92 o 4 27 0 135.32 144.60 21.26 o 5 27 0 67.77 63.69 20.96 o 6 27 0 36.31 61.49 26.93 o 7 27 0 84.24 65.04 28.99 o 0 28 0 22.77 28.27 24.53 o 1 28 0 18.94 5.06 16.31 o 2 28 0 11.82 2.44 16.32 o 3 28 0 193.19 209.16 20.45 o 4 28 0 171.36 186.94 23.93 o 5 28 0 156.01 181.37 23.87 o 6 28 0 98.16 78.43 65.77 o 1 29 0 2.54 23.02 17.37 o 2 29 0 266.75 281.61 22.52 o 3 29 0 22.24 10.98 17.50 o 4 29 0 47.69 95.27 23.41 o 0 30 0 254.18 298.39 34.43 o 1 30 0 932.15 1007.69 47.85 o 2 30 0 139.39 208.79 22.14 o -16 1 1 34.59 30.19 29.08 o -15 1 1 29.12 41.56 30.25 o -14 1 1 87.02 99.16 15.79 o -13 1 1 277.25 243.26 17.24 o -12 1 1 300.79 352.36 14.93 o -11 1 1 650.96 576.17 17.68 o -10 1 1 72.09 92.56 11.33 o -9 1 1 1579.28 1510.45 25.41 o -8 1 1 1988.57 1949.86 26.25 o -7 1 1 42.63 66.63 7.00 o -6 1 1 4830.45 5590.15 55.25 o -5 1 1 207.93 263.99 8.55 o -4 1 1 210.70 253.43 8.55 o -3 1 1 5317.59 5405.43 86.27 o -2 1 1 131.06 160.85 5.69 o -1 1 1 2438.83 2740.94 32.33 o 0 1 1 1141.80 1316.59 15.33 o 1 1 1 861.83 873.74 21.72 o 2 1 1 4270.45 4007.62 47.73 o 3 1 1 824.32 747.01 10.72 o 4 1 1 345.91 334.06 8.15 o 5 1 1 3023.08 3212.37 33.96 o 6 1 1 750.67 737.48 13.50 o 7 1 1 5.41 -5.20 5.26 o 8 1 1 334.19 344.47 11.34 o 9 1 1 1217.85 1158.90 20.60 o 10 1 1 793.60 786.76 19.97 o 11 1 1 329.44 376.59 27.41 o 12 1 1 350.68 399.80 23.56 o 13 1 1 4.77 -1.00 17.66 o 14 1 1 165.96 201.73 19.41 o 15 1 1 463.64 481.65 32.44 o -16 2 1 4.31 40.74 30.68 o -15 2 1 7.01 33.13 25.52 o -14 2 1 310.33 392.86 28.29 o -13 2 1 492.79 457.54 17.64 o -12 2 1 10.38 2.59 8.19 o -11 2 1 1818.82 1797.36 28.04 o -10 2 1 42.54 41.63 8.06 o -9 2 1 182.60 162.02 9.95 o -8 2 1 8.17 2.02 5.59 o -7 2 1 6812.66 7233.17 86.66 o -6 2 1 652.59 569.78 11.75 o -5 2 1 59.18 35.75 5.23 o -4 2 1 8157.63 8292.23 75.91 o -3 2 1 3.99 6.77 3.65 o -2 2 1 12492.93 13094.10 235.07 o -1 2 1 362.83 356.67 7.07 o 0 2 1 3250.45 3097.29 29.98 o 1 2 1 12171.29 12094.42 116.62 o 2 2 1 118.08 120.36 5.37 o 3 2 1 2658.10 2603.16 29.64 o 4 2 1 1329.05 1203.25 15.68 o 5 2 1 330.86 427.59 9.80 o 6 2 1 2.93 15.32 5.22 o 7 2 1 1350.34 1212.73 18.72 o 8 2 1 3198.38 3083.31 36.51 o 9 2 1 970.36 973.18 20.95 o 10 2 1 2228.13 2092.87 37.52 o 11 2 1 1519.63 1414.47 31.52 o 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