#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217957.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_2217957_Fobs loop_ _publ_author_name 'Liu, Fei' 'Zhang, Fang' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}dimethanoltrinitratonickel(II)praseodymium(III) methanol disolvate ; _journal_coeditor_code LH2586 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m589 _journal_volume 64 _journal_year 2008 _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 90.730 _cell_angle_gamma 90.000 _cell_length_a 13.1010 _cell_length_b 11.1280 _cell_length_c 22.2130 _exptl_crystal_F_000 1727.65 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file lh2586Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2(1)/c R = 0.03' _shelx_refln_list_code 4 _shelx_F_calc_maximum 417.01 _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 64440.41 40968.39 23641.93 o 3 0 0 49937.57 52366.96 1189.38 o 4 0 0 21561.40 21848.03 410.65 o 5 0 0 29347.51 30986.94 655.84 o 6 0 0 1744.24 1761.72 61.18 o 7 0 0 16106.39 15997.94 316.66 o 8 0 0 3599.24 3897.61 128.62 o 9 0 0 3595.01 3856.03 147.42 o 10 0 0 3791.33 3744.13 129.99 o 11 0 0 1095.01 1097.53 253.15 o 12 0 0 2342.68 2364.29 132.40 o 13 0 0 699.40 677.93 73.15 o 14 0 0 1879.51 1925.59 129.44 o 15 0 0 313.52 267.67 84.85 o 16 0 0 3896.78 3751.62 228.25 o 17 0 0 19.49 79.76 99.14 o 2 1 0 4272.99 4356.42 44.98 o 3 1 0 20915.04 21215.62 305.36 o 4 1 0 20824.73 20951.40 271.48 o 5 1 0 5110.96 4860.02 76.73 o 6 1 0 17230.00 16791.30 246.05 o 7 1 0 1520.32 1657.26 51.96 o 8 1 0 18329.73 18410.89 291.99 o 9 1 0 2752.45 2873.98 82.13 o 10 1 0 8871.35 8823.80 173.03 o 11 1 0 4537.14 4454.17 110.69 o 12 1 0 1435.45 1347.92 77.95 o 13 1 0 2045.09 2208.71 83.67 o 14 1 0 533.18 484.93 68.63 o 15 1 0 2899.33 3107.70 109.95 o 16 1 0 146.64 140.57 51.98 o 0 2 0 5118.10 5141.19 220.10 o 1 2 0 1600.14 1755.02 25.44 o 2 2 0 4747.88 5150.54 59.29 o 3 2 0 16702.05 16323.75 212.61 o 4 2 0 13060.56 13705.21 302.49 o 5 2 0 665.48 712.55 49.61 o 6 2 0 12484.80 12399.10 174.81 o 7 2 0 25190.58 24171.55 368.43 o 8 2 0 3261.18 3353.85 74.52 o 9 2 0 28800.73 28805.26 494.44 o 10 2 0 2882.28 2925.98 123.67 o 11 2 0 8695.70 8193.02 218.73 o 12 2 0 6271.12 6338.07 180.78 o 13 2 0 1518.46 1506.64 74.06 o 14 2 0 5386.64 5411.34 142.70 o 15 2 0 497.31 530.38 55.18 o 16 2 0 1971.65 2063.92 165.13 o 1 3 0 6557.25 6470.54 66.68 o 2 3 0 1454.74 1546.34 28.38 o 3 3 0 2119.05 1795.53 38.65 o 4 3 0 1336.06 1588.81 171.75 o 5 3 0 1711.95 1526.13 57.11 o 6 3 0 4683.59 4797.82 73.64 o 7 3 0 4163.38 4226.47 82.89 o 8 3 0 6559.78 6484.76 119.87 o 9 3 0 1070.85 941.90 134.96 o 10 3 0 3784.78 3738.90 108.47 o 11 3 0 135.35 84.96 38.25 o 12 3 0 1851.21 1911.26 86.69 o 13 3 0 1507.70 1628.20 78.93 o 14 3 0 27.53 3.18 36.94 o 15 3 0 1370.73 1444.70 124.60 o 16 3 0 168.27 236.46 66.91 o 0 4 0 21543.34 21642.07 336.32 o 1 4 0 3569.01 3598.20 51.52 o 2 4 0 4311.50 4646.16 170.08 o 3 4 0 9853.30 9541.35 133.69 o 4 4 0 38.82 61.45 22.92 o 5 4 0 21200.67 22443.86 301.77 o 6 4 0 172.42 225.39 24.39 o 7 4 0 4005.79 3971.92 73.40 o 8 4 0 206.70 281.99 35.36 o 9 4 0 504.20 528.45 45.46 o 10 4 0 2397.56 2370.28 108.82 o 11 4 0 1292.38 1268.27 64.33 o 12 4 0 178.42 288.62 51.45 o 13 4 0 233.79 215.66 47.58 o 14 4 0 59.99 38.80 37.13 o 15 4 0 181.69 193.06 51.79 o 16 4 0 501.15 653.51 100.88 o 1 5 0 3757.61 3601.19 47.87 o 2 5 0 12.76 48.75 21.44 o 3 5 0 3066.92 3502.09 132.13 o 4 5 0 2723.87 2767.13 92.22 o 5 5 0 680.17 849.66 31.19 o 6 5 0 683.44 685.41 34.98 o 7 5 0 620.03 609.25 64.57 o 8 5 0 301.01 369.29 57.62 o 9 5 0 3.16 81.41 32.37 o 10 5 0 1065.31 1058.54 111.30 o 11 5 0 226.85 277.71 58.40 o 12 5 0 535.62 699.06 89.99 o 13 5 0 66.93 51.25 59.85 o 14 5 0 123.41 180.52 48.22 o 15 5 0 0.06 -48.96 48.96 o 0 6 0 8503.88 9309.89 136.00 o 1 6 0 1896.66 2042.65 82.01 o 2 6 0 31.64 48.35 7.27 o 3 6 0 1470.44 1721.84 49.39 o 4 6 0 372.80 411.30 59.58 o 5 6 0 1987.22 1991.88 47.31 o 6 6 0 4988.24 5214.45 106.54 o 7 6 0 92.08 121.82 36.90 o 8 6 0 2419.89 2433.40 164.34 o 9 6 0 154.41 166.79 40.28 o 10 6 0 27.41 92.34 33.68 o 11 6 0 270.08 279.60 45.87 o 12 6 0 192.72 251.95 52.85 o 13 6 0 0.13 -17.18 45.27 o 14 6 0 36.60 -28.23 58.12 o 15 6 0 125.39 119.17 65.74 o 1 7 0 7089.38 7145.66 151.79 o 2 7 0 6189.44 5919.67 89.24 o 3 7 0 3119.30 3266.92 45.30 o 4 7 0 9194.83 9482.72 136.11 o 5 7 0 868.77 949.39 42.84 o 6 7 0 1946.65 1759.86 63.08 o 7 7 0 713.21 927.25 104.49 o 8 7 0 7036.21 6985.60 129.63 o 9 7 0 572.22 648.38 48.34 o 10 7 0 350.96 411.73 52.81 o 11 7 0 117.71 143.44 45.27 o 12 7 0 72.52 92.66 37.37 o 13 7 0 158.37 189.05 44.03 o 14 7 0 447.09 477.11 56.30 o 0 8 0 637.55 641.29 69.40 o 1 8 0 19.06 23.72 22.69 o 2 8 0 1629.42 1669.44 45.92 o 3 8 0 574.01 620.69 21.13 o 4 8 0 1867.50 1857.90 34.61 o 5 8 0 464.98 598.22 80.52 o 6 8 0 1579.72 1641.74 42.58 o 7 8 0 5843.58 5791.96 167.71 o 8 8 0 619.11 837.21 132.84 o 9 8 0 5896.94 5881.36 129.59 o 10 8 0 875.43 1013.26 90.37 o 11 8 0 1961.63 1845.99 84.53 o 12 8 0 2054.70 2171.77 81.54 o 13 8 0 267.60 242.34 52.71 o 14 8 0 1510.02 1525.79 89.96 o 1 9 0 10635.01 11043.07 145.82 o 2 9 0 41.07 24.42 19.59 o 3 9 0 6511.63 6623.51 96.33 o 4 9 0 286.22 346.43 23.00 o 5 9 0 4221.94 4275.98 62.13 o 6 9 0 2708.27 2797.05 120.59 o 7 9 0 1636.44 1695.75 61.50 o 8 9 0 7444.27 7588.80 245.02 o 9 9 0 191.38 210.12 34.21 o 10 9 0 3002.13 3079.59 149.92 o 11 9 0 2068.62 2205.13 99.67 o 12 9 0 563.69 550.84 55.92 o 13 9 0 2312.57 2333.06 95.31 o 0 10 0 8677.05 8870.11 395.69 o 1 10 0 2082.42 2199.67 116.32 o 2 10 0 5923.93 5960.72 119.57 o 3 10 0 2923.66 2810.18 98.20 o 4 10 0 3927.24 4004.04 79.70 o 5 10 0 5868.90 5610.62 109.12 o 6 10 0 210.22 183.88 29.27 o 7 10 0 2245.49 2406.44 64.77 o 8 10 0 230.05 237.50 38.79 o 9 10 0 1518.52 1605.22 83.38 o 10 10 0 568.48 706.82 48.27 o 11 10 0 777.25 862.56 62.39 o 12 10 0 642.44 548.38 50.43 o 1 11 0 9783.36 9996.61 196.04 o 2 11 0 4579.18 4322.99 169.12 o 3 11 0 5276.18 5398.32 148.63 o 4 11 0 4102.24 4105.04 81.59 o 5 11 0 122.57 136.79 22.29 o 6 11 0 3523.06 2913.15 225.79 o 7 11 0 189.09 214.43 38.35 o 8 11 0 1450.41 1519.67 62.01 o 9 11 0 393.87 422.16 57.65 o 10 11 0 973.83 1265.72 151.37 o 11 11 0 508.79 495.72 108.40 o 0 12 0 1545.31 1556.34 120.30 o 1 12 0 79.98 100.02 42.37 o 2 12 0 1758.83 1822.23 71.32 o 3 12 0 225.78 294.85 26.89 o 4 12 0 1888.69 1797.73 56.65 o 5 12 0 1459.62 1494.00 54.15 o 6 12 0 576.21 594.33 56.67 o 7 12 0 1832.12 1827.00 57.51 o 8 12 0 0.52 53.10 35.54 o 9 12 0 1250.29 1287.28 86.90 o 1 13 0 94.88 84.98 76.89 o 2 13 0 60.01 75.46 49.07 o 3 13 0 626.30 734.16 58.38 o 4 13 0 347.69 337.78 67.52 o 5 13 0 769.70 759.00 62.64 o 6 13 0 888.17 1128.45 72.09 o 7 13 0 293.45 267.76 56.57 o 0 14 0 409.20 502.01 75.00 o 1 14 0 1.13 -56.70 56.70 o 2 14 0 569.46 480.79 65.34 o 3 14 0 197.42 176.37 93.50 o 4 14 0 291.04 234.32 51.71 o -16 1 1 54.58 -7.35 48.09 o -15 1 1 1262.29 1370.99 70.40 o -14 1 1 337.75 377.53 91.86 o -13 1 1 462.19 545.72 53.67 o -12 1 1 4113.65 3879.45 101.56 o -11 1 1 68.66 83.24 39.58 o -10 1 1 5929.57 6073.30 158.52 o -9 1 1 2333.00 2513.91 67.77 o -8 1 1 1545.27 1729.49 73.78 o -7 1 1 1238.57 1222.55 39.94 o -6 1 1 384.04 307.16 44.26 o -5 1 1 8710.94 8580.18 105.16 o -4 1 1 37901.66 40114.71 588.90 o -3 1 1 1782.35 1571.34 210.45 o -2 1 1 17714.34 18591.57 190.55 o 2 1 1 3309.08 3431.57 41.09 o 3 1 1 25145.41 25475.34 345.05 o 4 1 1 4019.95 4375.58 69.01 o 5 1 1 402.77 331.94 28.21 o 6 1 1 458.33 590.42 34.03 o 7 1 1 3587.14 4069.22 101.22 o 8 1 1 3387.49 3432.89 85.35 o 9 1 1 5069.22 4954.23 137.64 o 10 1 1 679.61 864.64 64.75 o 11 1 1 7350.57 7078.48 223.36 o 12 1 1 789.15 872.24 57.51 o 13 1 1 1081.82 941.62 153.46 o 14 1 1 1846.97 1898.61 79.85 o 15 1 1 2.48 13.49 47.83 o 16 1 1 1011.14 1172.10 143.21 o -16 2 1 629.00 965.94 111.64 o -15 2 1 329.28 366.80 55.08 o -14 2 1 413.42 585.51 69.81 o -13 2 1 320.58 321.53 47.78 o -12 2 1 39.77 84.39 37.58 o -11 2 1 3905.12 3822.65 97.74 o -10 2 1 2680.03 2715.33 83.01 o -9 2 1 1345.28 1400.84 54.86 o -8 2 1 5607.75 5798.71 102.47 o -7 2 1 5376.08 5276.60 95.40 o -6 2 1 15691.67 15967.23 230.31 o -5 2 1 2474.21 2516.93 50.12 o -4 2 1 14460.71 15616.58 190.65 o -3 2 1 10385.92 10313.97 134.77 o -2 2 1 6357.85 6678.16 81.27 o -1 2 1 5940.32 6087.35 64.44 o 0 2 1 12793.21 13902.78 195.10 o 1 2 1 8750.65 8796.02 75.14 o 2 2 1 0.60 41.72 14.81 o 3 2 1 249.25 253.87 26.92 o 4 2 1 6144.42 6348.11 81.89 o 5 2 1 3814.34 3871.27 142.22 o 6 2 1 17311.80 18345.27 250.19 o 7 2 1 619.82 609.55 54.99 o 8 2 1 5918.01 5780.61 113.84 o 9 2 1 100.87 162.88 36.01 o 10 2 1 3922.33 3775.40 98.46 o 11 2 1 508.75 465.20 62.40 o 12 2 1 2785.73 2693.55 95.42 o 13 2 1 1660.66 1773.58 81.44 o 14 2 1 351.98 315.11 60.04 o 15 2 1 1029.16 1004.34 79.63 o 16 2 1 54.48 100.40 50.92 o -16 3 1 2092.88 2207.62 112.99 o -15 3 1 8.23 9.82 40.55 o -14 3 1 1501.88 1371.38 67.41 o -13 3 1 86.04 111.06 36.57 o -12 3 1 2319.74 2332.78 78.12 o -11 3 1 2867.52 2724.53 103.03 o -10 3 1 502.42 643.58 44.29 o -9 3 1 39.67 98.13 36.97 o -8 3 1 5317.18 5144.18 92.05 o -7 3 1 1287.20 1250.98 44.71 o -6 3 1 7159.79 7306.64 104.22 o -5 3 1 8783.67 8291.86 108.11 o -4 3 1 5060.73 5641.34 83.45 o -3 3 1 19639.51 19663.56 252.22 o -2 3 1 4295.78 4161.26 57.32 o -1 3 1 20334.69 20218.04 451.44 o 0 3 1 10183.77 10556.88 149.86 o 1 3 1 11987.01 12489.80 140.07 o 2 3 1 21842.21 21960.01 281.41 o 3 3 1 3900.68 3814.89 54.93 o 4 3 1 30273.07 30385.11 429.64 o 5 3 1 23201.28 24295.34 340.04 o 6 3 1 2355.75 2313.03 50.49 o 7 3 1 15294.80 15023.28 241.05 o 8 3 1 860.70 991.00 48.85 o 9 3 1 2527.75 2539.89 86.88 o 10 3 1 608.04 685.07 49.57 o 11 3 1 3604.77 3436.76 98.51 o 12 3 1 624.48 622.80 51.10 o 13 3 1 114.39 144.53 49.25 o 14 3 1 68.95 108.77 51.25 o 15 3 1 575.60 609.26 76.93 o 16 3 1 866.89 984.12 91.68 o -16 4 1 788.36 681.25 70.88 o -15 4 1 1904.76 1830.74 105.32 o -14 4 1 251.22 271.78 45.08 o -13 4 1 4138.74 4339.41 118.33 o -12 4 1 223.01 225.02 38.67 o -11 4 1 6306.23 6381.60 127.77 o -10 4 1 1421.32 1530.00 59.01 o -9 4 1 1715.14 1722.70 72.32 o -8 4 1 6558.60 6427.49 108.70 o -7 4 1 5911.78 5621.00 96.28 o -6 4 1 13969.38 14685.25 191.94 o -5 4 1 135.03 166.04 22.12 o -4 4 1 27085.03 27755.05 405.73 o -3 4 1 14207.90 15100.91 184.64 o -2 4 1 4256.82 4055.38 69.32 o -1 4 1 8370.06 8282.76 269.97 o 0 4 1 6742.16 6801.78 61.91 o 1 4 1 18642.36 18265.07 199.89 o 2 4 1 23861.08 24450.95 303.30 o 3 4 1 50814.45 52254.16 872.57 o 4 4 1 4852.63 5011.89 134.63 o 5 4 1 10919.75 10687.72 149.89 o 6 4 1 11848.31 12093.77 184.41 o 7 4 1 1185.39 1297.04 48.15 o 8 4 1 6697.82 6703.56 127.47 o 9 4 1 38.93 10.42 31.70 o 10 4 1 635.40 577.20 46.92 o 11 4 1 88.79 39.81 37.85 o 12 4 1 2514.29 2447.28 80.11 o 13 4 1 915.25 943.91 66.87 o 14 4 1 1033.98 1083.71 222.28 o 15 4 1 1427.72 1438.38 77.72 o 16 4 1 115.64 99.49 53.21 o -15 5 1 2114.44 2092.06 97.85 o -14 5 1 3534.26 3653.79 130.26 o -13 5 1 312.61 382.17 56.29 o -12 5 1 10738.27 10961.50 221.89 o -11 5 1 551.46 577.53 51.47 o -10 5 1 10542.64 10637.60 196.46 o -9 5 1 9714.66 9780.33 165.90 o -8 5 1 5174.57 5055.77 116.47 o -7 5 1 25351.41 26097.86 398.47 o -6 5 1 12.68 -6.72 21.42 o -5 5 1 16986.32 16259.93 213.47 o -4 5 1 13521.27 14167.27 190.68 o -3 5 1 12536.18 13266.85 183.83 o -2 5 1 28636.01 28723.18 332.05 o -1 5 1 23.62 -0.56 9.79 o 0 5 1 18664.85 19587.30 212.72 o 1 5 1 5348.47 5478.98 51.71 o 2 5 1 6717.23 6736.73 75.49 o 3 5 1 2716.03 2905.39 54.06 o 4 5 1 15207.62 14918.46 199.54 o 5 5 1 236.50 277.73 26.94 o 6 5 1 7465.10 7697.09 130.23 o 7 5 1 2640.79 2671.79 63.70 o 8 5 1 6279.81 6223.90 135.42 o 9 5 1 7800.97 7925.90 160.03 o 10 5 1 1609.42 1667.28 103.86 o 11 5 1 8616.51 8267.54 175.86 o 12 5 1 2144.97 2346.02 127.03 o 13 5 1 5144.27 4914.98 148.20 o 14 5 1 4186.65 4285.74 122.02 o 15 5 1 235.00 147.11 71.65 o -15 6 1 1589.80 1722.42 104.64 o -14 6 1 619.25 663.39 64.11 o -13 6 1 4639.70 4559.49 138.02 o -12 6 1 43.17 45.99 34.59 o -11 6 1 9343.32 9141.55 172.28 o -10 6 1 4337.19 4356.48 98.38 o -9 6 1 9556.10 9648.35 166.63 o -8 6 1 8600.83 8883.54 158.77 o -7 6 1 1303.24 1300.66 62.84 o -6 6 1 14072.23 13954.20 239.57 o -5 6 1 1270.08 1287.23 46.45 o -4 6 1 12638.89 12690.82 207.67 o -3 6 1 5394.59 5295.76 78.17 o -2 6 1 819.80 707.05 41.87 o -1 6 1 8381.49 8356.17 108.46 o 0 6 1 4910.29 5249.58 51.52 o 1 6 1 4967.98 4475.14 42.36 o 2 6 1 263.63 413.16 39.11 o 3 6 1 17958.96 18346.19 224.25 o 4 6 1 2101.55 2265.42 61.27 o 5 6 1 8870.13 8478.57 129.65 o 6 6 1 2739.68 2502.89 64.05 o 7 6 1 8999.95 8920.39 157.67 o 8 6 1 14354.24 14376.19 238.58 o 9 6 1 8.21 59.80 42.12 o 10 6 1 10258.96 10305.70 216.65 o 11 6 1 89.30 66.85 35.28 o 12 6 1 5827.20 5893.47 151.72 o 13 6 1 1973.74 1992.35 113.09 o 14 6 1 924.49 892.72 73.32 o 15 6 1 2399.91 2344.71 122.43 o -14 7 1 845.36 837.06 134.90 o -13 7 1 14.99 64.78 45.03 o -12 7 1 1081.73 1207.00 100.19 o -11 7 1 332.12 346.03 45.06 o -10 7 1 146.11 147.94 47.16 o -9 7 1 336.64 281.45 51.04 o -8 7 1 3925.53 4081.92 125.07 o -7 7 1 2785.76 2999.45 75.69 o -6 7 1 431.40 582.03 82.46 o -5 7 1 7326.54 7249.67 101.71 o -4 7 1 655.58 655.76 58.22 o -3 7 1 21397.93 21433.06 248.01 o -2 7 1 1739.62 1703.52 32.85 o -1 7 1 9441.98 9457.91 140.47 o 0 7 1 7124.01 7387.71 74.09 o 1 7 1 4831.39 4677.02 53.88 o 2 7 1 22182.86 21408.76 243.43 o 3 7 1 1167.29 1323.76 58.60 o 4 7 1 15309.70 14732.95 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