#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:32:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181174 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225362.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_2225362_Fobs loop_ _publ_author_name 'Liu, Lin' _publ_section_title ; {5-Methoxy-2-[(2-morpholinoethyl)iminomethyl]phenolato}(thiocyanato-\kN)nickel(II) ; _journal_coeditor_code RZ2416 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m289 _journal_volume 66 _journal_year 2010 _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 114.756 _cell_angle_gamma 90.000 _cell_length_a 12.3983 _cell_length_b 11.8202 _cell_length_c 12.2913 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file rz2416Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.56 _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 1 0 0 14218.00 10267.48 210.92 o 2 0 0 1835.16 1755.29 31.04 o 3 0 0 7066.84 7227.48 114.97 o 4 0 0 4318.03 4329.64 59.87 o 5 0 0 2490.77 2461.50 38.70 o 6 0 0 1010.54 781.73 18.34 o 7 0 0 5956.87 6027.00 154.28 o 8 0 0 22.07 10.29 6.56 o 9 0 0 413.23 422.37 34.16 o 10 0 0 2.83 -4.04 8.02 o 11 0 0 242.11 221.74 20.84 o 12 0 0 106.53 85.65 21.55 o 13 0 0 622.73 538.73 45.53 o 14 0 0 69.36 86.76 24.57 o 1 1 0 940.49 969.35 14.55 o 2 1 0 983.33 1012.82 14.27 o 3 1 0 2512.36 2563.42 28.87 o 4 1 0 134.65 103.72 4.52 o 5 1 0 31.23 22.03 2.95 o 6 1 0 231.62 238.93 6.80 o 7 1 0 26.31 32.12 6.50 o 8 1 0 2125.80 2027.90 35.69 o 9 1 0 3007.88 2788.38 46.06 o 10 1 0 949.01 944.56 29.66 o 11 1 0 19.54 5.04 6.63 o 12 1 0 37.05 49.40 11.26 o 13 1 0 41.73 28.19 12.89 o 14 1 0 172.93 132.55 24.03 o 0 2 0 619.93 734.59 21.19 o 1 2 0 1734.19 1681.87 24.22 o 2 2 0 4222.51 4434.04 57.92 o 3 2 0 0.35 -3.08 2.14 o 4 2 0 797.34 862.65 19.34 o 5 2 0 747.33 841.86 16.93 o 6 2 0 658.07 584.94 14.77 o 7 2 0 570.42 571.12 16.16 o 8 2 0 195.59 208.33 11.35 o 9 2 0 181.14 184.61 11.80 o 10 2 0 11.11 11.15 7.04 o 11 2 0 14.39 16.21 8.29 o 12 2 0 3.70 17.31 9.39 o 13 2 0 7.66 12.06 10.51 o 14 2 0 3.63 16.18 13.48 o 1 3 0 3825.68 3888.99 52.01 o 2 3 0 793.00 847.11 16.20 o 3 3 0 132.17 115.45 5.82 o 4 3 0 1626.01 1648.28 24.95 o 5 3 0 3136.42 3246.03 43.59 o 6 3 0 157.58 194.63 9.13 o 7 3 0 1103.14 1069.35 22.70 o 8 3 0 2861.74 2793.45 44.39 o 9 3 0 1438.66 1412.44 30.04 o 10 3 0 301.00 269.91 32.25 o 11 3 0 126.16 102.72 13.64 o 12 3 0 13.24 0.68 9.14 o 13 3 0 208.31 213.37 35.66 o 14 3 0 372.37 366.31 28.91 o 0 4 0 121.84 102.35 19.08 o 1 4 0 2484.69 2461.66 37.16 o 2 4 0 616.95 620.80 14.22 o 3 4 0 86.69 88.90 5.94 o 4 4 0 5219.69 5244.04 73.35 o 5 4 0 4563.93 4539.90 66.92 o 6 4 0 4353.05 4415.37 77.84 o 7 4 0 1406.14 1386.38 27.01 o 8 4 0 616.11 614.63 23.72 o 9 4 0 26.22 22.05 10.37 o 10 4 0 389.55 394.17 21.46 o 11 4 0 872.26 868.96 31.14 o 12 4 0 547.43 563.84 27.35 o 13 4 0 290.42 318.37 23.77 o 1 5 0 406.70 366.08 11.06 o 2 5 0 565.19 635.76 23.18 o 3 5 0 5548.08 5550.28 76.97 o 4 5 0 4097.07 4279.57 63.22 o 5 5 0 3.64 5.01 3.29 o 6 5 0 198.66 194.30 10.90 o 7 5 0 12.03 8.16 8.05 o 8 5 0 76.91 87.49 14.37 o 9 5 0 1517.90 1534.13 49.95 o 10 5 0 84.15 97.75 13.04 o 11 5 0 80.94 93.01 14.00 o 12 5 0 151.46 133.41 16.49 o 13 5 0 1.96 -14.80 15.60 o 0 6 0 34.26 33.01 5.72 o 1 6 0 115.65 91.45 6.84 o 2 6 0 1936.13 2097.66 41.47 o 3 6 0 247.73 257.94 20.67 o 4 6 0 158.08 176.22 11.68 o 5 6 0 47.19 40.60 6.11 o 6 6 0 3.86 7.25 4.92 o 7 6 0 403.02 388.83 30.05 o 8 6 0 212.18 205.90 20.24 o 9 6 0 0.14 -7.93 8.55 o 10 6 0 1.73 13.65 11.82 o 11 6 0 15.44 3.81 13.82 o 12 6 0 40.33 30.23 15.99 o 13 6 0 7.62 2.45 15.13 o 1 7 0 271.76 293.64 16.23 o 2 7 0 3988.66 4041.24 61.47 o 3 7 0 6199.49 6041.43 86.15 o 4 7 0 6238.67 6289.94 149.07 o 5 7 0 1.69 0.62 8.02 o 6 7 0 43.59 53.43 12.13 o 7 7 0 256.96 281.82 52.26 o 8 7 0 86.45 98.31 16.79 o 9 7 0 1058.32 1086.20 53.60 o 10 7 0 138.41 153.87 21.40 o 11 7 0 98.93 108.94 34.54 o 12 7 0 34.18 30.10 17.28 o 0 8 0 1659.02 1603.94 40.10 o 1 8 0 1428.27 1358.33 25.54 o 2 8 0 157.19 138.41 9.70 o 3 8 0 0.76 2.14 4.14 o 4 8 0 270.35 268.46 28.90 o 5 8 0 3534.19 3548.38 79.02 o 6 8 0 1200.99 1240.94 51.11 o 7 8 0 189.33 197.25 20.56 o 8 8 0 83.88 115.26 17.60 o 9 8 0 0.89 -12.35 10.01 o 10 8 0 682.72 779.74 46.60 o 11 8 0 163.15 204.84 40.89 o 12 8 0 532.68 535.49 63.93 o 1 9 0 779.76 753.34 19.14 o 2 9 0 434.83 388.49 15.65 o 3 9 0 257.14 257.17 20.25 o 4 9 0 548.11 549.23 26.72 o 5 9 0 4.27 31.56 10.79 o 6 9 0 95.99 117.88 17.17 o 7 9 0 5.52 -1.92 11.48 o 8 9 0 0.90 5.59 11.14 o 9 9 0 48.15 60.66 27.76 o 10 9 0 13.82 25.83 14.94 o 11 9 0 11.89 18.16 16.28 o 0 10 0 3.18 9.88 6.97 o 1 10 0 47.15 55.41 9.88 o 2 10 0 411.96 404.12 25.01 o 3 10 0 68.50 82.31 20.19 o 4 10 0 447.79 463.31 26.27 o 5 10 0 721.25 722.88 44.20 o 6 10 0 9.11 20.13 11.41 o 7 10 0 4.95 3.22 11.45 o 8 10 0 72.48 76.86 17.59 o 9 10 0 5.06 3.23 13.88 o 10 10 0 110.26 116.19 22.42 o 1 11 0 447.80 436.06 16.78 o 2 11 0 491.95 489.34 21.28 o 3 11 0 402.99 353.03 34.70 o 4 11 0 457.68 449.30 27.35 o 5 11 0 203.02 215.11 22.26 o 6 11 0 0.78 -13.20 9.70 o 7 11 0 194.52 243.68 25.17 o 8 11 0 297.43 257.06 27.51 o 9 11 0 223.59 286.26 30.55 o 0 12 0 400.44 374.72 23.76 o 1 12 0 290.77 304.41 18.83 o 2 12 0 46.30 39.21 10.19 o 3 12 0 0.35 5.77 8.50 o 4 12 0 11.14 8.75 11.24 o 5 12 0 164.78 173.95 21.42 o 6 12 0 543.94 569.17 33.77 o 7 12 0 370.06 364.03 30.60 o 8 12 0 25.36 51.85 17.76 o 1 13 0 27.46 37.68 13.30 o 2 13 0 29.26 30.95 10.79 o 3 13 0 121.56 86.88 13.86 o 4 13 0 36.56 41.44 12.09 o 5 13 0 65.27 75.07 18.17 o 6 13 0 116.12 80.23 18.58 o 7 13 0 40.80 29.07 16.07 o 0 14 0 204.65 258.24 36.43 o 1 14 0 152.17 161.35 56.17 o 2 14 0 26.37 10.70 13.02 o 3 14 0 85.57 76.12 14.29 o 4 14 0 14.03 15.89 14.67 o 5 14 0 4.33 9.17 12.02 o 1 15 0 145.77 144.42 22.83 o -14 1 1 46.28 22.34 12.60 o -13 1 1 52.80 56.61 12.70 o -12 1 1 849.33 822.42 27.77 o -11 1 1 287.26 258.61 15.23 o -10 1 1 949.87 933.98 37.87 o -9 1 1 2651.53 2515.43 51.99 o -8 1 1 1733.34 1750.26 31.66 o -7 1 1 5.70 11.05 3.35 o -6 1 1 1779.09 1749.21 23.82 o -5 1 1 4183.33 4305.15 64.57 o -4 1 1 825.47 867.35 15.32 o -3 1 1 7410.36 7356.51 79.97 o -2 1 1 231.18 222.05 5.06 o -1 1 1 16002.77 13933.38 171.14 o 0 1 1 626.52 697.50 12.61 o 1 1 1 780.66 875.10 12.55 o 2 1 1 46.44 33.10 4.86 o 3 1 1 2539.60 2643.14 30.32 o 4 1 1 3275.45 3249.79 34.47 o 5 1 1 517.56 607.47 11.27 o 6 1 1 703.87 678.65 12.74 o 7 1 1 1575.12 1553.92 28.90 o 8 1 1 187.24 179.69 11.19 o 9 1 1 2736.85 2556.52 43.81 o 10 1 1 2807.14 2700.40 55.04 o 11 1 1 2.26 4.61 7.96 o 12 1 1 19.37 24.21 12.48 o 13 1 1 53.19 36.87 14.93 o -14 2 1 21.53 42.71 14.33 o -13 2 1 18.67 24.51 10.17 o -12 2 1 431.37 421.65 23.24 o -11 2 1 1131.41 1139.53 30.70 o -10 2 1 2095.51 1906.64 36.94 o -9 2 1 759.59 788.88 21.14 o -8 2 1 257.98 275.12 12.00 o -7 2 1 59.37 41.20 7.68 o -6 2 1 3205.53 3070.13 42.97 o -5 2 1 5772.69 5509.36 66.18 o -4 2 1 11041.31 10482.96 114.13 o -3 2 1 18.91 37.42 4.42 o -2 2 1 1637.81 1732.78 48.93 o -1 2 1 25.51 30.96 2.61 o 0 2 1 5884.70 5931.16 73.86 o 1 2 1 35435.34 30382.11 801.59 o 2 2 1 2628.78 2720.74 29.96 o 3 2 1 950.95 941.65 15.22 o 4 2 1 310.03 356.60 11.02 o 5 2 1 188.68 158.72 6.68 o 6 2 1 860.89 911.10 15.51 o 7 2 1 4958.24 4805.09 64.25 o 8 2 1 4565.38 4368.13 61.74 o 9 2 1 406.54 334.74 18.43 o 10 2 1 267.76 290.07 19.53 o 11 2 1 307.40 331.13 20.82 o 12 2 1 224.49 242.96 19.53 o 13 2 1 162.25 131.00 20.42 o -14 3 1 417.91 414.31 34.01 o -13 3 1 231.96 239.04 20.49 o -12 3 1 18.60 2.88 8.17 o -11 3 1 18.49 12.71 8.37 o -10 3 1 1059.33 1022.75 25.96 o -9 3 1 130.68 107.64 9.59 o -8 3 1 2207.74 2140.59 36.84 o -7 3 1 1795.99 1740.49 30.50 o -6 3 1 12.40 24.36 8.53 o -5 3 1 251.24 283.08 9.17 o -4 3 1 167.74 180.46 8.03 o -3 3 1 2986.88 3058.24 44.49 o -2 3 1 4990.32 5258.47 72.70 o -1 3 1 7073.36 6967.47 87.65 o 0 3 1 50.33 53.25 3.78 o 1 3 1 119.21 156.21 5.49 o 2 3 1 5170.53 5217.13 68.59 o 3 3 1 979.22 1051.10 17.06 o 4 3 1 8676.09 8810.26 98.70 o 5 3 1 2252.63 2178.69 32.57 o 6 3 1 16.14 33.05 4.68 o 7 3 1 579.10 608.63 19.18 o 8 3 1 15.73 29.17 7.86 o 9 3 1 4.43 -0.49 6.29 o 10 3 1 522.25 442.24 33.29 o 11 3 1 540.47 541.67 35.62 o 12 3 1 90.24 76.87 13.49 o 13 3 1 19.58 -4.25 10.59 o -14 4 1 42.64 27.17 13.10 o -13 4 1 169.13 152.36 17.83 o -12 4 1 0.38 7.55 8.91 o -11 4 1 269.08 277.56 23.73 o -10 4 1 124.46 133.09 13.87 o -9 4 1 805.91 800.78 21.99 o -8 4 1 134.87 143.82 21.02 o -7 4 1 89.41 89.71 9.57 o -6 4 1 1640.68 1717.50 33.85 o -5 4 1 13.72 12.26 3.73 o -4 4 1 467.52 480.69 14.87 o -3 4 1 260.66 288.07 15.43 o -2 4 1 2021.44 2178.70 34.23 o -1 4 1 303.48 341.32 9.82 o 0 4 1 17.60 28.21 5.75 o 1 4 1 4255.63 4168.17 64.07 o 2 4 1 3231.82 3250.55 56.27 o 3 4 1 2201.50 2459.96 45.69 o 4 4 1 1731.13 1915.30 33.14 o 5 4 1 438.91 494.90 12.90 o 6 4 1 13.72 23.58 10.17 o 7 4 1 1.83 2.31 5.58 o 8 4 1 533.78 548.59 29.15 o 9 4 1 0.55 -6.55 6.84 o 10 4 1 2.50 -9.69 7.21 o 11 4 1 4.34 8.67 8.89 o 12 4 1 50.09 29.00 10.86 o 13 4 1 79.82 84.40 23.51 o -13 5 1 479.47 539.23 36.84 o -12 5 1 288.41 304.65 28.27 o -11 5 1 0.84 13.48 11.09 o -10 5 1 0.26 -9.96 8.53 o -9 5 1 165.18 175.08 18.98 o -8 5 1 3484.59 3678.80 89.55 o -7 5 1 4317.71 4532.41 72.10 o -6 5 1 1770.62 1814.15 35.86 o -5 5 1 354.72 378.47 15.03 o -4 5 1 1090.71 1158.10 24.45 o -3 5 1 2729.81 2803.30 55.04 o -2 5 1 4178.32 4276.44 60.86 o -1 5 1 1862.56 1809.74 30.46 o 0 5 1 228.99 195.43 8.51 o 1 5 1 15.46 16.36 3.55 o 2 5 1 142.99 122.55 9.59 o 3 5 1 1849.09 1841.99 31.96 o 4 5 1 2029.80 1953.11 34.49 o 5 5 1 2227.88 2233.37 39.56 o 6 5 1 525.32 555.20 27.99 o 7 5 1 382.36 386.93 35.58 o 8 5 1 44.64 42.94 13.89 o 9 5 1 63.50 78.42 11.74 o 10 5 1 381.73 378.97 24.80 o 11 5 1 680.83 676.62 37.69 o 12 5 1 68.87 60.25 13.79 o 13 5 1 0.49 -5.76 11.19 o -13 6 1 183.20 158.34 24.46 o -12 6 1 641.87 665.63 63.75 o -11 6 1 57.79 74.51 17.14 o -10 6 1 439.04 494.57 31.32 o -9 6 1 536.33 594.04 31.71 o -8 6 1 203.82 203.24 19.49 o -7 6 1 786.55 823.11 27.97 o -6 6 1 1850.95 1748.36 56.46 o -5 6 1 4551.17 4804.53 72.59 o -4 6 1 1284.96 1342.19 28.26 o -3 6 1 2850.70 2878.34 46.70 o -2 6 1 1473.82 1476.30 28.36 o -1 6 1 8.07 15.04 10.52 o 0 6 1 1676.76 1466.40 24.16 o 1 6 1 4883.88 4659.40 68.75 o 2 6 1 1409.77 1394.79 43.82 o 3 6 1 3247.62 3321.59 51.70 o 4 6 1 380.49 366.42 16.29 o 5 6 1 392.15 416.97 21.48 o 6 6 1 5658.84 5680.90 110.71 o 7 6 1 230.15 309.65 22.98 o 8 6 1 332.83 311.58 24.41 o 9 6 1 1.47 0.19 10.24 o 10 6 1 120.14 133.79 20.57 o 11 6 1 111.60 121.97 21.16 o 12 6 1 485.25 570.91 38.66 o -13 7 1 179.72 192.05 35.56 o -12 7 1 24.11 18.64 15.20 o -11 7 1 278.06 293.92 74.50 o -10 7 1 3.19 -1.18 10.51 o -9 7 1 326.59 350.97 41.98 o -8 7 1 295.85 278.32 36.61 o -7 7 1 11.05 2.43 9.04 o -6 7 1 135.14 159.12 11.54 o -5 7 1 1.42 1.42 3.98 o -4 7 1 307.16 266.44 15.34 o -3 7 1 81.46 89.86 8.01 o -2 7 1 568.95 552.49 16.35 o -1 7 1 621.28 564.58 26.72 o 0 7 1 769.94 794.05 17.43 o 1 7 1 444.38 437.29 14.14 o 2 7 1 162.65 151.59 13.85 o 3 7 1 1141.86 1173.82 25.59 o 4 7 1 1618.49 1574.42 44.50 o 5 7 1 2646.76 2600.04 63.05 o 6 7 1 32.68 55.39 12.13 o 7 7 1 421.24 378.56 25.50 o 8 7 1 50.32 71.72 14.93 o 9 7 1 184.76 159.64 45.07 o 10 7 1 162.19 167.24 38.18 o 11 7 1 2.63 3.64 13.37 o 12 7 1 105.76 117.93 23.58 o -12 8 1 134.72 193.02 61.02 o -11 8 1 6.65 7.80 13.89 o -10 8 1 6.59 -10.28 11.61 o -9 8 1 205.89 184.47 29.23 o -8 8 1 198.31 215.15 24.26 o -7 8 1 43.81 60.96 13.56 o -6 8 1 294.27 316.60 22.37 o -5 8 1 86.69 83.88 9.50 o -4 8 1 6.55 13.34 4.87 o -3 8 1 306.72 330.92 13.85 o -2 8 1 122.56 112.64 9.18 o -1 8 1 577.96 589.60 15.63 o 0 8 1 26.51 34.01 4.83 o 1 8 1 150.57 142.44 12.85 o 2 8 1 46.56 51.26 6.41 o 3 8 1 675.57 742.93 29.29 o 4 8 1 155.61 126.16 15.53 o 5 8 1 333.85 325.18 31.56 o 6 8 1 1479.73 1396.58 46.40 o 7 8 1 161.07 164.85 19.47 o 8 8 1 20.92 13.10 11.52 o 9 8 1 15.67 18.34 13.47 o 10 8 1 101.98 101.01 20.56 o 11 8 1 23.12 16.38 15.49 o -11 9 1 176.75 197.45 55.53 o -10 9 1 18.38 22.70 15.43 o -9 9 1 124.09 100.58 19.09 o -8 9 1 819.54 905.52 65.06 o -7 9 1 196.84 231.18 59.84 o -6 9 1 1430.19 1535.51 48.66 o -5 9 1 95.31 127.94 23.43 o -4 9 1 260.47 282.93 14.47 o -3 9 1 2104.22 2062.47 40.77 o -2 9 1 2653.55 2559.09 46.61 o -1 9 1 1657.89 1622.38 30.07 o 0 9 1 156.31 158.60 10.43 o 1 9 1 36.85 38.08 5.83 o 2 9 1 45.89 31.05 17.15 o 3 9 1 38.73 38.31 30.23 o 4 9 1 1127.82 1166.69 40.21 o 5 9 1 2030.57 2145.50 59.41 o 6 9 1 168.22 213.41 29.25 o 7 9 1 16.25 4.58 10.58 o 8 9 1 84.74 54.52 15.76 o 9 9 1 315.82 403.32 31.98 o 10 9 1 257.56 271.58 40.63 o 11 9 1 199.24 202.94 28.43 o -11 10 1 428.11 507.72 107.48 o -10 10 1 443.89 546.35 45.73 o -9 10 1 200.62 257.62 27.24 o -8 10 1 100.65 124.79 19.78 o -7 10 1 1.60 14.75 11.58 o -6 10 1 2.28 8.01 10.21 o -5 10 1 1392.95 1353.38 61.31 o -4 10 1 872.82 858.28 72.37 o -3 10 1 236.39 222.51 13.88 o -2 10 1 35.25 28.28 6.11 o -1 10 1 148.22 136.43 10.13 o 0 10 1 1710.63 1622.93 56.94 o 1 10 1 974.70 1018.79 29.46 o 2 10 1 576.30 554.88 26.49 o 3 10 1 38.15 47.81 11.78 o 4 10 1 64.92 16.18 16.75 o 5 10 1 103.60 109.96 16.96 o 6 10 1 687.70 692.49 34.26 o 7 10 1 887.60 905.47 44.09 o 8 10 1 624.99 703.69 84.38 o 9 10 1 81.13 65.41 18.51 o 10 10 1 1.99 8.57 15.00 o -10 11 1 43.26 55.42 18.95 o -9 11 1 43.69 31.07 15.88 o -8 11 1 51.59 51.55 18.64 o -7 11 1 29.82 12.77 11.64 o -6 11 1 99.68 137.40 19.50 o -5 11 1 339.69 293.77 23.74 o -4 11 1 39.33 30.17 11.53 o -3 11 1 944.58 905.41 28.86 o 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