#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/46/2204653.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_2204653_Fobs loop_ _publ_author_name 'Wang, Ya-Wen' 'Guo, Yan-Ling' 'Liu, Wei-Sheng' 'Yu, Kai-Bei' _publ_section_title ; {2-[2'-(Diethylcarbamoylmethoxy)-1,1'-binaphth-2-yloxy]-N,N-diethylacetamide-\k^4^O}(2,4,6-trinitrophenolato)manganese(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1801 _journal_page_last m1802 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.690 _cell_angle_gamma 90.000 _cell_length_a 22.8020 _cell_length_b 14.8790 _cell_length_c 14.6350 _exptl_crystal_F_000 2116.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file cv6404Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y1776 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.26 _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' '-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 2 0 0 195006.69 197100.34 3947.01 o 4 0 0 9977.96 9976.79 72.74 o 6 0 0 3588.92 3331.22 57.41 o 8 0 0 30693.99 31883.06 186.37 o 10 0 0 51824.21 51842.51 273.62 o 12 0 0 10710.63 11098.62 144.67 o 14 0 0 1199.56 1069.94 68.26 o 16 0 0 2634.67 2769.07 101.78 o 18 0 0 215.92 179.58 73.78 o 20 0 0 1869.36 1769.49 112.86 o 22 0 0 131.98 140.59 79.34 o 24 0 0 454.52 441.33 97.45 o 1 1 0 6820.30 7164.19 40.46 o 3 1 0 11465.30 9844.92 64.76 o 5 1 0 9689.24 8962.57 80.81 o 7 1 0 8811.80 9015.34 94.41 o 9 1 0 8242.56 8573.61 109.56 o 11 1 0 4314.86 4115.39 92.23 o 13 1 0 0.39 25.05 47.33 o 15 1 0 10.06 -45.93 50.11 o 17 1 0 165.20 130.85 65.43 o 19 1 0 1207.79 1195.07 93.32 o 21 1 0 926.39 907.96 96.09 o 23 1 0 25.05 36.19 77.95 o 25 1 0 16.68 -37.58 82.12 o 0 2 0 209.76 211.73 15.32 o 2 2 0 3822.56 3911.49 45.02 o 4 2 0 6073.66 6081.26 66.22 o 6 2 0 5292.49 5120.96 70.15 o 8 2 0 1556.57 1525.57 52.99 o 10 2 0 702.75 685.29 51.54 o 12 2 0 1672.33 1523.47 69.69 o 14 2 0 842.84 906.69 64.07 o 16 2 0 1103.80 1128.25 83.57 o 18 2 0 2552.51 2708.47 117.09 o 20 2 0 1399.70 1448.66 108.65 o 22 2 0 596.08 529.08 98.85 o 24 2 0 157.92 182.35 84.91 o 1 3 0 4778.77 4669.32 56.27 o 3 3 0 8536.33 8337.73 79.20 o 5 3 0 923.13 931.11 39.03 o 7 3 0 8808.94 9217.81 102.70 o 9 3 0 2882.95 2747.30 71.20 o 11 3 0 5762.40 6150.61 110.51 o 13 3 0 345.23 370.35 52.91 o 15 3 0 1061.04 1050.25 75.22 o 17 3 0 142.05 185.14 75.17 o 19 3 0 48.32 33.41 75.17 o 21 3 0 289.88 208.82 82.14 o 23 3 0 0.18 0.00 77.95 o 25 3 0 53.27 -27.84 83.52 o 0 4 0 88.27 50.12 26.45 o 2 4 0 1212.81 1387.72 41.84 o 4 4 0 48.72 171.22 30.62 o 6 4 0 6382.94 6341.37 88.37 o 8 4 0 7881.68 7837.95 109.45 o 10 4 0 304.35 378.70 48.73 o 12 4 0 495.57 533.31 54.31 o 14 4 0 28.57 51.50 52.89 o 16 4 0 618.47 605.72 75.19 o 18 4 0 68.82 -11.14 73.77 o 20 4 0 160.46 160.08 70.99 o 22 4 0 149.98 178.18 82.13 o 24 4 0 15.08 -4.18 75.16 o 1 5 0 168.42 125.30 27.84 o 3 5 0 10041.49 9440.26 100.10 o 5 5 0 1801.30 1948.54 57.19 o 7 5 0 6893.17 7400.25 106.52 o 9 5 0 60.18 137.81 41.76 o 11 5 0 2819.48 2918.28 87.88 o 13 5 0 6388.90 6435.34 132.82 o 15 5 0 1017.04 1215.92 83.57 o 17 5 0 432.43 474.76 83.54 o 19 5 0 71.26 61.25 70.99 o 21 5 0 70.94 137.80 73.77 o 23 5 0 3.35 52.89 75.16 o 0 6 0 2325.84 2401.99 57.22 o 2 6 0 6197.18 5528.29 85.50 o 4 6 0 80.74 59.86 37.59 o 6 6 0 792.90 930.51 55.72 o 8 6 0 393.63 444.17 50.13 o 10 6 0 1177.96 1164.71 64.09 o 12 6 0 122.29 179.57 51.51 o 14 6 0 536.02 530.50 69.62 o 16 6 0 1.47 72.38 64.03 o 18 6 0 30.59 -12.53 69.60 o 20 6 0 433.02 414.88 87.71 o 22 6 0 149.10 52.90 75.17 o 24 6 0 59.42 57.07 90.48 o 1 7 0 5484.85 5368.58 92.37 o 3 7 0 7.35 23.66 40.37 o 5 7 0 1788.99 1752.47 66.92 o 7 7 0 5743.38 5962.00 109.09 o 9 7 0 2505.56 2606.44 83.67 o 11 7 0 2390.71 2442.67 90.62 o 13 7 0 696.32 724.12 72.41 o 15 7 0 992.33 937.30 90.53 o 17 7 0 926.17 1093.20 97.48 o 19 7 0 34.08 -6.96 70.99 o 21 7 0 58.92 23.66 76.56 o 23 7 0 7.47 37.58 80.73 o 0 8 0 562.33 579.33 45.96 o 2 8 0 6734.17 7266.25 116.20 o 4 8 0 12422.35 12504.74 154.69 o 6 8 0 1823.89 1781.43 75.27 o 8 8 0 370.66 321.62 57.08 o 10 8 0 290.52 278.44 55.69 o 12 8 0 1051.97 981.95 76.61 o 14 8 0 1901.77 2166.81 107.30 o 16 8 0 8.51 6.96 75.16 o 18 8 0 18.33 51.50 76.56 o 20 8 0 144.21 114.15 83.52 o 22 8 0 34.62 65.42 84.91 o 1 9 0 2535.01 2729.41 83.68 o 3 9 0 1544.17 1569.16 69.68 o 5 9 0 1891.56 1754.87 78.06 o 7 9 0 8274.63 8060.88 146.99 o 9 9 0 306.74 218.58 59.86 o 11 9 0 1174.73 1199.31 82.18 o 13 9 0 1084.86 1061.30 91.92 o 15 9 0 2432.20 2519.86 124.04 o 17 9 0 2029.05 1915.83 121.22 o 19 9 0 60.17 -6.96 75.17 o 21 9 0 89.51 108.57 79.34 o 0 10 0 30.62 12.53 43.15 o 2 10 0 1842.08 1905.23 80.84 o 4 10 0 275.85 261.73 54.30 o 6 10 0 0.05 43.15 54.28 o 8 10 0 214.33 161.48 62.64 o 10 10 0 515.10 460.87 69.62 o 12 10 0 118.73 86.30 66.82 o 14 10 0 61.63 43.15 66.81 o 16 10 0 0.08 -29.23 77.95 o 18 10 0 0.62 22.27 77.95 o 20 10 0 11.47 62.64 80.73 o 1 11 0 1188.58 1168.73 73.83 o 3 11 0 1098.99 1046.07 72.43 o 5 11 0 2031.16 2019.45 96.16 o 7 11 0 4378.09 4471.45 128.39 o 9 11 0 746.38 708.79 77.98 o 11 11 0 589.11 640.49 79.37 o 13 11 0 42.16 -1.39 70.99 o 15 11 0 121.94 204.62 84.91 o 17 11 0 395.49 438.54 97.45 o 19 11 0 86.77 82.13 84.91 o 0 12 0 1854.37 1564.87 90.58 o 2 12 0 441.20 558.31 73.79 o 4 12 0 2.79 -18.10 68.20 o 6 12 0 418.96 277.06 76.57 o 8 12 0 1.48 32.01 66.81 o 10 12 0 0.13 13.92 59.85 o 12 12 0 221.10 176.79 76.56 o 14 12 0 1242.22 1047.35 104.46 o 16 12 0 175.99 136.42 90.48 o 18 12 0 37.02 0.00 80.73 o 1 13 0 324.31 321.59 72.39 o 3 13 0 454.32 459.45 80.75 o 5 13 0 217.02 185.15 75.17 o 7 13 0 778.46 834.10 90.51 o 9 13 0 291.37 354.99 75.17 o 11 13 0 87.94 47.33 73.78 o 13 13 0 92.09 86.30 79.34 o 15 13 0 562.10 608.42 100.24 o 17 13 0 472.51 523.47 105.81 o 0 14 0 98.06 116.93 75.17 o 2 14 0 1945.98 1933.95 114.25 o 4 14 0 2120.69 2041.40 114.26 o 6 14 0 425.58 360.59 80.75 o 8 14 0 156.88 97.44 70.99 o 10 14 0 44.01 41.76 70.99 o 12 14 0 107.24 101.62 72.38 o 14 14 0 199.58 295.11 90.48 o 16 14 0 7.42 -37.58 83.52 o 1 15 0 408.01 491.45 80.75 o 3 15 0 531.27 403.76 86.32 o 5 15 0 63.38 144.76 80.73 o 7 15 0 197.15 144.77 80.74 o 9 15 0 104.04 55.68 79.34 o 11 15 0 69.53 121.10 79.34 o 13 15 0 181.16 217.16 82.13 o 0 16 0 38.01 32.01 79.34 o 2 16 0 31.10 25.05 80.73 o 4 16 0 538.77 668.29 96.07 o 6 16 0 564.37 544.38 94.68 o 8 16 0 240.67 247.79 90.48 o 10 16 0 87.05 50.11 80.73 o 1 17 0 6.41 -5.57 76.56 o 3 17 0 374.08 378.67 91.88 o 5 17 0 387.25 267.29 98.84 o 7 17 0 349.31 407.89 98.84 o -25 1 1 0.42 -13.92 86.30 o -23 1 1 255.07 161.48 84.92 o -21 1 1 309.49 328.55 87.71 o -19 1 1 244.78 222.74 69.61 o -17 1 1 72.30 89.09 57.07 o -15 1 1 491.32 593.16 61.27 o -13 1 1 7063.69 6696.87 120.39 o -11 1 1 16060.25 16228.58 162.50 o -9 1 1 23265.64 22767.17 165.76 o -7 1 1 1361.65 1291.51 43.24 o -5 1 1 23927.62 22910.44 122.48 o -3 1 1 651.99 496.53 20.92 o -1 1 1 42914.87 42421.41 416.58 o 1 1 1 39369.91 39513.64 528.95 o 3 1 1 31989.09 31365.12 127.26 o 5 1 1 27633.26 27671.99 145.60 o 7 1 1 10206.91 10872.31 107.17 o 9 1 1 22271.67 22059.93 175.12 o 11 1 1 4263.29 4322.55 95.00 o 13 1 1 1444.12 1492.36 69.67 o 15 1 1 140.46 132.24 51.51 o 17 1 1 713.73 597.39 75.20 o 19 1 1 647.18 651.65 86.33 o 21 1 1 432.69 431.59 87.71 o 23 1 1 236.45 147.56 87.70 o 25 1 1 24.21 50.11 86.30 o -26 2 1 61.02 44.54 89.09 o -24 2 1 43.47 68.21 82.13 o -22 2 1 5.07 48.72 77.95 o -20 2 1 217.40 141.99 75.17 o -18 2 1 1092.03 1234.03 91.93 o -16 2 1 313.19 257.56 58.47 o -14 2 1 742.49 717.23 64.06 o -12 2 1 5956.25 5625.35 109.12 o -10 2 1 272.24 257.58 43.16 o -8 2 1 3801.59 3613.62 68.52 o -6 2 1 7.30 9.74 29.23 o -4 2 1 16656.33 17199.70 103.68 o -2 2 1 17862.55 18562.26 90.53 o 0 2 1 3839.63 4136.62 71.11 o 2 2 1 10972.21 9333.69 71.43 o 4 2 1 5682.26 5277.16 66.09 o 6 2 1 219.91 331.38 34.81 o 8 2 1 446.63 511.09 44.56 o 10 2 1 1133.21 1256.83 61.31 o 12 2 1 82.35 62.64 45.94 o 14 2 1 87.82 125.28 50.11 o 16 2 1 399.78 355.03 69.61 o 18 2 1 542.59 483.14 80.76 o 20 2 1 6.37 6.96 72.38 o 22 2 1 54.37 57.07 77.95 o 24 2 1 3.38 -22.27 82.12 o -25 3 1 111.43 52.90 87.70 o -23 3 1 589.68 673.88 98.85 o -21 3 1 837.71 846.65 100.26 o -19 3 1 474.39 420.47 83.54 o -17 3 1 222.37 283.99 71.00 o -15 3 1 948.83 909.51 69.64 o -13 3 1 1644.79 1749.08 75.26 o -11 3 1 2335.53 2114.54 71.14 o -9 3 1 5.68 -4.18 37.58 o -7 3 1 742.66 955.76 43.19 o -5 3 1 2792.91 2803.02 54.52 o -3 3 1 11201.29 11700.54 89.57 o -1 3 1 1763.91 1863.95 39.12 o 1 3 1 15859.68 15229.19 96.29 o 3 3 1 11956.50 11249.54 92.34 o 5 3 1 2170.90 2373.47 54.45 o 7 3 1 7074.40 7238.98 96.82 o 9 3 1 11802.12 11981.63 136.54 o 11 3 1 4446.74 4369.85 99.19 o 13 3 1 1914.85 1864.96 82.24 o 15 3 1 1059.50 1092.01 78.00 o 17 3 1 2320.09 2525.54 114.29 o 19 3 1 207.81 288.16 75.17 o 21 3 1 34.63 30.62 73.77 o 23 3 1 66.77 33.41 83.52 o -24 4 1 15.70 12.53 80.73 o -22 4 1 146.84 146.16 80.74 o -20 4 1 179.89 168.44 75.17 o -18 4 1 112.84 162.87 70.99 o -16 4 1 191.95 185.15 64.04 o -14 4 1 982.52 963.87 69.64 o -12 4 1 298.38 263.14 48.73 o -10 4 1 41.47 59.85 41.76 o -8 4 1 6114.85 6504.41 96.66 o -6 4 1 2189.21 2180.11 55.83 o -4 4 1 23314.24 23149.61 145.29 o -2 4 1 25.28 80.73 27.84 o 0 4 1 4206.33 4381.38 42.62 o 2 4 1 1019.31 971.70 39.04 o 4 4 1 2580.86 2600.75 57.27 o 6 4 1 1554.23 1659.33 54.38 o 8 4 1 4245.79 4343.98 88.05 o 10 4 1 848.28 910.97 55.72 o 12 4 1 200.61 192.11 51.51 o 14 4 1 4.27 19.49 54.29 o 16 4 1 507.98 460.87 77.97 o 18 4 1 355.43 332.73 80.75 o 20 4 1 118.02 199.06 82.13 o 22 4 1 0.57 -5.57 79.34 o 24 4 1 52.13 47.33 79.34 o -25 5 1 9.99 33.41 86.30 o -23 5 1 134.17 214.37 79.34 o -21 5 1 311.63 388.41 83.53 o -19 5 1 577.92 460.87 83.54 o -17 5 1 87.12 36.19 62.64 o -15 5 1 388.89 297.95 65.44 o -13 5 1 1955.46 2030.85 86.42 o -11 5 1 33.56 36.19 44.54 o -9 5 1 275.51 239.47 45.94 o -7 5 1 4374.81 4643.42 85.29 o -5 5 1 1705.91 1549.51 53.00 o -3 5 1 114.61 75.17 30.63 o -1 5 1 513.66 444.33 33.43 o 1 5 1 578.39 587.85 34.82 o 3 5 1 3626.12 3438.04 64.31 o 5 5 1 1993.97 2247.29 62.77 o 7 5 1 5396.85 6203.81 102.14 o 9 5 1 1893.96 1703.66 66.92 o 11 5 1 525.53 487.36 57.09 o 13 5 1 4.17 -30.62 54.29 o 15 5 1 1229.59 1167.30 86.36 o 17 5 1 299.36 249.20 75.18 o 19 5 1 89.49 82.13 73.78 o 21 5 1 276.43 348.03 86.31 o 23 5 1 60.07 72.38 80.73 o -24 6 1 30.91 36.19 86.30 o -22 6 1 70.24 30.62 79.34 o -20 6 1 277.16 178.19 77.96 o -18 6 1 308.78 309.06 77.96 o -16 6 1 1542.83 1655.10 94.74 o -14 6 1 900.99 1050.12 76.60 o -12 6 1 311.56 245.03 55.69 o -10 6 1 246.11 318.81 48.73 o -8 6 1 5688.95 5949.50 106.32 o -6 6 1 11609.94 10546.29 128.10 o -4 6 1 9206.75 9050.57 111.04 o -2 6 1 10.55 6.96 32.01 o 0 6 1 7091.29 7225.85 65.49 o 2 6 1 14492.09 14071.38 131.51 o 4 6 1 855.68 1021.17 54.33 o 6 6 1 82.51 128.07 45.94 o 8 6 1 1025.33 874.87 55.72 o 10 6 1 907.34 1040.47 65.46 o 12 6 1 1249.96 1433.50 79.41 o 14 6 1 1941.20 1923.14 97.55 o 16 6 1 1762.90 1807.11 103.10 o 18 6 1 213.45 228.30 72.39 o 20 6 1 188.26 249.18 86.31 o 22 6 1 0.53 18.09 77.95 o -23 7 1 108.35 52.90 86.30 o -21 7 1 5.20 33.41 70.99 o -19 7 1 0.78 -18.09 72.38 o -17 7 1 458.07 433.00 83.54 o -15 7 1 489.95 516.55 73.79 o -13 7 1 668.73 540.30 69.63 o -11 7 1 732.81 788.23 62.67 o -9 7 1 130.41 77.96 44.55 o -7 7 1 426.62 540.26 52.91 o -5 7 1 5523.50 5862.87 102.12 o -3 7 1 8.84 -13.92 36.19 o -1 7 1 330.35 335.56 38.99 o 1 7 1 1644.53 1495.94 58.56 o 3 7 1 1180.59 1157.97 54.35 o 5 7 1 2295.69 2206.45 75.32 o 7 7 1 667.58 796.61 57.10 o 9 7 1 739.38 774.33 59.89 o 11 7 1 544.86 513.81 65.44 o 13 7 1 264.39 210.21 64.04 o 15 7 1 186.32 208.81 77.96 o 17 7 1 68.41 97.44 75.17 o 19 7 1 128.95 141.98 73.78 o 21 7 1 54.30 108.57 80.73 o 23 7 1 52.01 1.39 94.65 o -22 8 1 109.54 130.85 77.95 o -20 8 1 15.28 -16.70 75.16 o -18 8 1 41.89 40.37 73.77 o -16 8 1 2.94 -41.76 72.38 o -14 8 1 42.03 20.88 61.25 o -12 8 1 1413.19 1252.46 79.41 o -10 8 1 239.89 228.31 59.86 o -8 8 1 6223.00 5956.92 120.26 o -6 8 1 5822.57 5287.17 107.67 o -4 8 1 329.11 213.02 45.95 o -2 8 1 145.60 155.91 40.37 o 0 8 1 3035.82 2819.25 52.79 o 2 8 1 6613.45 7140.28 114.78 o 4 8 1 15581.19 15961.79 174.78 o 6 8 1 5946.08 6121.60 118.85 o 8 8 1 424.53 510.99 58.48 o 10 8 1 418.65 417.69 61.26 o 12 8 1 705.14 671.19 76.59 o 14 8 1 789.96 584.87 84.95 o 16 8 1 2385.31 2164.36 115.67 o 18 8 1 407.78 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