#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/72/2227270.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227270_Fobs loop_ _publ_author_name 'Ayikoe, Kouassi' 'Butcher, Ray J.' 'Gultneh, Yilma' _publ_section_title ; Tetra-\m~3~-methanolato-tetrakis[(2-formyl-6-methoxyphenolato)methanolnickel(II)] ; _journal_coeditor_code BT5390 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1487 _journal_page_last m1488 _journal_volume 66 _journal_year 2010 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.2670 _cell_length_b 22.2670 _cell_length_c 9.7011 _exptl_crystal_F_000 2272.00 _reflns_d_resolution_high 0.7230 _[local]_cod_data_source_file bt5390Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ka-68b2 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 649.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 4 4 0 10944.68 8885.14 175.15 o -4 6 0 5197.92 5469.25 94.37 o -2 6 0 261195.72 281201.34 4601.16 o 0 6 0 524.85 809.18 58.88 o 2 6 0 4231.46 4339.54 175.43 o 4 6 0 1561.78 1766.68 36.91 o 6 6 0 72552.96 73465.15 462.32 o -6 8 0 185993.44 191595.22 2000.05 o -4 8 0 370489.75 376819.69 3943.51 o -2 8 0 194033.80 199408.95 1782.42 o 0 8 0 29168.54 32874.34 235.97 o 2 8 0 4925.65 5407.18 171.42 o 4 8 0 13260.23 13367.18 180.53 o 6 8 0 3576.92 3486.58 78.56 o 8 8 0 39926.73 38280.00 363.02 o -8 10 0 31761.32 30116.04 343.00 o -6 10 0 75044.52 74847.86 573.07 o -4 10 0 421796.84 428500.75 2417.78 o -2 10 0 19188.67 21821.23 223.61 o 0 10 0 89.24 49.43 74.17 o 2 10 0 33458.62 33665.29 553.93 o 4 10 0 34084.77 32343.95 175.54 o 6 10 0 1765.08 2001.80 95.63 o 8 10 0 2775.28 2776.76 65.92 o 10 10 0 975.93 1130.56 56.09 o -10 12 0 517.37 486.69 52.41 o -8 12 0 9915.94 9553.92 216.03 o -6 12 0 80892.77 81245.98 391.65 o -4 12 0 8043.09 7304.57 122.93 o -2 12 0 735.85 766.08 73.69 o 0 12 0 17024.38 20130.27 236.28 o 2 12 0 29350.57 28245.98 483.07 o 4 12 0 108538.89 107557.53 504.96 o 6 12 0 56213.32 57070.49 782.13 o 8 12 0 410.02 667.81 92.78 o 10 12 0 1345.84 1421.09 50.15 o 12 12 0 2227.60 2186.07 67.69 o -12 14 0 1749.88 1737.06 74.12 o -10 14 0 2415.04 2287.61 80.07 o -8 14 0 2655.56 2610.11 91.86 o -6 14 0 544.83 752.89 66.48 o -4 14 0 3918.80 3565.86 110.61 o -2 14 0 5070.54 4675.62 126.61 o 0 14 0 16868.03 18158.87 526.68 o 2 14 0 35575.29 33393.81 326.16 o 4 14 0 132189.77 127441.86 1177.31 o 6 14 0 99603.36 97610.04 1305.07 o 8 14 0 10557.73 10653.83 199.59 o 10 14 0 76.08 124.65 61.06 o 12 14 0 7583.50 7451.38 509.27 o 14 14 0 244.74 294.64 56.49 o -14 16 0 738.95 722.93 71.74 o -12 16 0 9751.83 9918.70 139.41 o -10 16 0 28244.71 28174.17 215.92 o -8 16 0 1036.74 1193.43 96.89 o -6 16 0 15047.17 14054.32 159.86 o -4 16 0 0.87 26.66 82.19 o -2 16 0 5575.59 5480.91 139.40 o 0 16 0 20.66 86.12 90.64 o 2 16 0 28029.46 27035.40 220.97 o 4 16 0 83889.55 80574.99 608.81 o 6 16 0 17226.64 16163.00 250.73 o 8 16 0 9356.75 9140.38 231.55 o 10 16 0 273.87 297.81 68.67 o 12 16 0 9245.05 9478.17 462.91 o 14 16 0 12122.56 11252.48 184.27 o 16 16 0 4618.01 4675.11 375.38 o -16 18 0 85.26 24.96 305.56 o -14 18 0 119.57 33.04 287.37 o -12 18 0 19766.17 19227.61 197.60 o -10 18 0 47381.55 44567.81 484.30 o -8 18 0 38827.88 36100.36 313.59 o -6 18 0 8080.63 8054.74 143.23 o -4 18 0 9167.33 8959.55 175.41 o -2 18 0 143.80 88.29 94.19 o 0 18 0 838.00 790.95 107.73 o 2 18 0 108.73 91.15 91.97 o 4 18 0 3519.91 3389.01 105.02 o 6 18 0 3871.94 3531.57 87.65 o 8 18 0 312.07 310.40 90.19 o 10 18 0 13186.11 12759.61 198.31 o 12 18 0 17946.31 16571.38 621.22 o 14 18 0 26430.26 26761.54 652.41 o 16 18 0 15887.25 15106.47 555.18 o 18 18 0 1683.64 1917.37 357.82 o -18 20 0 2.03 177.54 339.52 o -16 20 0 367.96 212.89 315.50 o -14 20 0 163.44 322.48 307.10 o -12 20 0 11324.45 11391.75 499.23 o -10 20 0 27389.15 26378.44 327.30 o -8 20 0 32344.23 31103.75 314.12 o -6 20 0 147.29 265.75 111.57 o -4 20 0 9.91 -26.77 106.37 o -2 20 0 6219.33 6141.94 208.01 o 0 20 0 7788.98 7787.92 343.65 o 2 20 0 270.80 316.46 83.52 o 4 20 0 110.19 61.21 73.74 o 6 20 0 1.42 40.28 62.66 o 8 20 0 92.05 81.68 98.23 o 10 20 0 2754.26 2654.53 121.74 o 12 20 0 22301.59 23690.66 875.70 o 14 20 0 21406.37 21252.36 612.60 o 16 20 0 4381.27 4608.99 397.51 o 18 20 0 100.87 246.39 328.89 o -16 22 0 2258.06 2072.41 382.18 o -14 22 0 255.90 170.13 317.20 o -12 22 0 1376.39 1336.36 333.33 o -10 22 0 6474.48 6026.62 407.82 o -8 22 0 608.45 672.89 285.82 o -6 22 0 29.86 17.39 146.37 o -4 22 0 1183.12 1270.56 167.07 o -2 22 0 26976.63 26911.25 1515.76 o 0 22 0 26427.44 25780.11 1380.59 o 2 22 0 14598.49 14834.04 201.70 o 4 22 0 235.17 217.87 80.99 o 6 22 0 207.61 202.67 104.47 o 8 22 0 71.75 13.21 142.52 o 10 22 0 461.54 491.89 144.14 o 12 22 0 3527.77 3827.54 363.49 o 14 22 0 2874.81 2820.27 346.03 o 16 22 0 602.62 772.39 332.82 o -14 24 0 1109.71 1415.76 371.41 o -12 24 0 568.49 395.20 320.38 o -10 24 0 251.38 493.60 309.73 o -8 24 0 55.03 -19.72 287.98 o -6 24 0 1562.77 1244.47 180.52 o -4 24 0 3550.64 3775.21 213.22 o -2 24 0 16128.96 16097.88 780.76 o 0 24 0 26957.59 25856.06 557.14 o 2 24 0 9986.72 9711.03 211.89 o 4 24 0 4.14 3.82 115.09 o 6 24 0 338.59 476.76 158.06 o 8 24 0 4639.73 5200.82 371.16 o 10 24 0 1294.28 1614.24 311.73 o 12 24 0 1.43 -27.53 290.96 o 14 24 0 78.82 143.38 310.54 o -12 26 0 1661.44 1506.49 365.01 o -10 26 0 2654.87 2066.38 376.89 o -8 26 0 306.73 112.20 301.92 o -6 26 0 1468.00 1581.44 190.70 o -4 26 0 1018.89 852.87 221.13 o -2 26 0 4565.08 4652.11 238.70 o 0 26 0 6338.84 6344.09 204.14 o 2 26 0 1523.99 1771.13 152.44 o 4 26 0 187.09 254.80 172.41 o 6 26 0 3042.97 2857.62 346.26 o 8 26 0 10845.14 10656.60 492.86 o 10 26 0 3915.93 3944.49 397.89 o -10 28 0 171.28 128.05 341.00 o -8 28 0 2175.57 1785.30 360.14 o -6 28 0 126.27 56.94 310.37 o -4 28 0 659.96 487.80 287.95 o -2 28 0 108.65 22.30 151.45 o 0 28 0 169.15 317.90 273.86 o 2 28 0 250.76 164.35 291.75 o 4 28 0 26.85 887.02 320.59 o 6 28 0 3772.97 4652.28 412.60 o 8 28 0 7735.65 7830.09 482.30 o 0 30 0 173.22 156.57 276.69 o 2 30 0 143.38 12.96 306.27 o -3 4 1 68062.55 73540.13 438.45 o 3 4 1 3387.03 2698.65 92.09 o -4 5 1 16307.37 17589.30 190.90 o -2 5 1 38.76 19.57 30.92 o 0 5 1 14275.82 16270.44 444.70 o 2 5 1 106.68 284.40 51.43 o 4 5 1 11072.58 10908.80 92.49 o -5 6 1 50056.49 50473.84 451.98 o -3 6 1 1114.34 1136.94 33.90 o -1 6 1 61871.11 66061.60 788.13 o 1 6 1 1080.60 982.72 72.93 o 3 6 1 22894.00 21657.60 229.37 o 5 6 1 10862.88 9635.78 104.25 o -6 7 1 4596.84 4074.60 62.51 o -4 7 1 8430.63 8248.16 65.42 o -2 7 1 106780.49 115536.09 936.11 o 0 7 1 4417.15 4811.97 67.32 o 2 7 1 23584.54 25144.15 565.34 o 4 7 1 13963.53 14102.80 81.40 o 6 7 1 27961.01 27528.76 220.16 o -7 8 1 53468.79 56328.95 335.48 o -5 8 1 70893.49 72480.88 525.70 o -3 8 1 1352.20 1600.89 42.23 o -1 8 1 15648.39 16102.76 203.65 o 1 8 1 4112.13 4538.89 68.58 o 3 8 1 8310.95 8790.92 102.44 o 5 8 1 23142.91 23209.56 124.44 o 7 8 1 1187.59 1163.48 71.73 o -8 9 1 32100.08 32241.31 117.58 o -6 9 1 42531.98 45325.19 294.91 o -4 9 1 59359.21 60282.25 273.22 o -2 9 1 21716.18 22030.46 286.72 o 0 9 1 18335.26 18310.59 136.72 o 2 9 1 8392.81 9298.79 128.08 o 4 9 1 237.36 128.84 32.37 o 6 9 1 3305.75 3103.50 66.52 o 8 9 1 1948.28 2000.82 53.68 o -9 10 1 8442.55 8581.97 70.02 o -7 10 1 5139.95 4797.59 62.19 o -5 10 1 29421.22 30734.77 187.07 o -3 10 1 45596.10 50262.44 413.36 o -1 10 1 785.96 963.31 51.16 o 1 10 1 15084.31 15549.89 165.40 o 3 10 1 10354.67 9629.68 94.04 o 5 10 1 4396.44 3958.45 54.85 o 7 10 1 12122.03 12425.76 70.30 o 9 10 1 1760.63 1574.33 65.50 o -10 11 1 10510.82 9647.46 84.77 o -8 11 1 15163.82 13347.06 119.32 o -6 11 1 18257.00 17853.78 166.71 o -4 11 1 46649.56 48496.41 220.21 o -2 11 1 1362.94 1152.63 50.00 o 0 11 1 1345.56 1294.05 67.83 o 2 11 1 4.38 50.41 44.91 o 4 11 1 161.41 245.95 40.18 o 6 11 1 8942.32 9181.04 78.48 o 8 11 1 29747.66 28779.41 292.74 o 10 11 1 5007.98 4365.68 61.55 o -11 12 1 16028.05 15126.93 157.47 o -9 12 1 3551.81 3528.31 60.01 o -7 12 1 2000.36 2042.64 47.82 o -5 12 1 7828.69 7643.52 77.30 o -3 12 1 45138.14 46081.45 173.35 o -1 12 1 13611.61 14748.08 154.26 o 1 12 1 34.67 90.51 63.34 o 3 12 1 32607.89 33898.14 297.55 o 5 12 1 12197.07 12383.48 120.11 o 7 12 1 1059.01 1038.45 45.18 o 9 12 1 6622.27 6633.53 108.47 o 11 12 1 3643.64 3141.29 83.87 o -12 13 1 2640.66 2578.38 48.20 o -10 13 1 4380.64 4342.00 63.19 o -8 13 1 528.74 573.09 46.92 o -6 13 1 2891.92 3098.97 59.37 o -4 13 1 9433.07 9224.93 89.71 o -2 13 1 1989.59 2016.21 60.90 o 0 13 1 2372.54 2414.43 70.55 o 2 13 1 19317.63 19306.63 138.33 o 4 13 1 29981.00 30386.85 148.01 o 6 13 1 24894.84 24389.77 172.93 o 8 13 1 5150.29 4962.44 90.91 o 10 13 1 6131.64 5747.49 102.08 o 12 13 1 2678.19 2635.32 80.67 o -13 14 1 11.32 12.33 30.83 o -11 14 1 7940.29 7810.61 79.21 o -9 14 1 8407.00 8659.25 141.57 o -7 14 1 91.72 135.04 44.77 o -5 14 1 33561.50 33200.50 168.61 o -3 14 1 23764.00 24223.35 202.70 o -1 14 1 1914.82 1851.66 70.73 o 1 14 1 1358.47 1600.33 71.82 o 3 14 1 10712.73 10188.10 133.93 o 5 14 1 30036.29 30217.68 270.15 o 7 14 1 10962.36 10778.86 102.52 o 9 14 1 1769.55 1734.24 48.38 o 11 14 1 6276.55 5887.64 105.28 o 13 14 1 5043.54 5089.06 116.16 o -14 15 1 59.47 112.24 39.61 o -12 15 1 1085.40 941.33 49.12 o -10 15 1 333.67 365.79 54.71 o -8 15 1 908.12 1065.85 59.63 o -6 15 1 10768.35 10839.17 152.66 o -4 15 1 15869.81 15280.10 119.96 o -2 15 1 2091.01 2139.03 76.95 o 0 15 1 15572.47 16390.02 147.42 o 2 15 1 19885.78 19456.98 163.61 o 4 15 1 39397.85 38148.43 356.33 o 6 15 1 26342.16 25843.74 266.93 o 8 15 1 1858.02 1856.86 63.54 o 10 15 1 1623.28 1268.83 69.98 o 12 15 1 12.00 53.14 75.86 o 14 15 1 4.48 197.10 94.71 o -15 16 1 1531.30 1460.18 143.18 o -13 16 1 90.61 107.13 43.42 o -11 16 1 6633.88 6501.91 84.59 o -9 16 1 6375.35 6737.63 118.75 o -7 16 1 717.20 721.12 58.26 o -5 16 1 5405.66 5404.45 121.91 o -3 16 1 4967.90 4813.11 89.29 o -1 16 1 11993.86 11972.87 134.56 o 1 16 1 34.38 51.26 62.49 o 3 16 1 13943.15 13686.72 169.91 o 5 16 1 24647.42 24400.75 209.37 o 7 16 1 4717.27 4437.05 98.05 o 9 16 1 2044.33 1971.26 51.17 o 11 16 1 3809.02 3506.86 109.20 o 13 16 1 6792.21 6684.49 159.39 o 15 16 1 1259.16 1062.17 132.48 o -16 17 1 2224.23 1902.57 233.36 o -14 17 1 2081.79 1860.00 154.36 o -12 17 1 1391.60 1382.17 62.07 o -10 17 1 5824.30 5334.44 94.61 o -8 17 1 3413.29 3227.28 77.65 o -6 17 1 14459.12 13844.92 124.48 o -4 17 1 3014.90 2670.91 80.46 o -2 17 1 2256.84 2251.72 86.10 o 0 17 1 18.61 27.13 67.89 o 2 17 1 530.43 517.14 65.46 o 4 17 1 2737.17 2679.70 66.97 o 6 17 1 423.36 461.51 59.74 o 8 17 1 78.70 62.56 56.39 o 10 17 1 2277.74 1948.28 122.34 o 12 17 1 4765.03 4729.55 222.72 o 14 17 1 2880.92 3148.89 234.05 o 16 17 1 2527.43 2437.90 241.40 o -17 18 1 4132.70 4029.74 277.21 o -15 18 1 4165.70 4110.57 268.28 o -13 18 1 45.60 -7.36 135.88 o -11 18 1 7118.80 7171.81 97.72 o -9 18 1 6192.80 6295.00 104.64 o -7 18 1 278.54 276.68 62.36 o -5 18 1 260.51 181.60 63.45 o -3 18 1 2031.51 2178.94 88.77 o -1 18 1 3045.57 3375.82 98.28 o 1 18 1 655.61 789.21 77.82 o 3 18 1 6273.00 6274.29 81.87 o 5 18 1 15203.73 15092.79 127.19 o 7 18 1 4062.11 3663.27 102.54 o 9 18 1 615.41 582.05 43.00 o 11 18 1 1502.49 1390.07 99.86 o 13 18 1 3439.97 3257.35 163.14 o 15 18 1 3981.54 4085.40 259.64 o 17 18 1 22.33 169.69 215.80 o -18 19 1 1057.55 983.68 246.02 o -16 19 1 2611.26 2410.06 254.88 o -14 19 1 4116.75 3787.00 276.94 o -12 19 1 9931.50 9493.00 620.00 o -10 19 1 5623.22 5485.45 173.05 o -8 19 1 8403.77 8295.15 136.73 o -6 19 1 4344.36 4112.39 91.54 o -4 19 1 1811.41 1782.23 88.46 o -2 19 1 1878.33 1830.48 98.24 o 0 19 1 74.19 119.75 85.40 o 2 19 1 1329.46 1386.56 81.27 o 4 19 1 5909.03 5617.35 76.84 o 6 19 1 2296.03 2301.42 73.08 o 8 19 1 802.14 706.74 66.06 o 10 19 1 7966.22 8223.22 188.28 o 12 19 1 6104.39 6141.50 192.63 o 14 19 1 5838.58 5789.76 281.00 o 16 19 1 4070.73 4202.94 277.33 o 18 19 1 902.65 878.61 234.35 o -19 20 1 297.26 272.02 235.30 o -17 20 1 2541.57 2500.15 273.64 o -15 20 1 2450.06 2214.24 255.17 o -13 20 1 483.44 667.47 265.60 o -11 20 1 5715.11 5550.93 287.59 o -9 20 1 7037.48 6632.31 161.02 o -7 20 1 6731.06 6059.51 126.11 o -5 20 1 1661.58 1707.52 100.50 o -3 20 1 1963.65 1959.94 104.81 o -1 20 1 3771.83 3737.06 132.11 o 1 20 1 1108.43 1109.73 84.31 o 3 20 1 2882.00 3001.47 97.56 o 5 20 1 812.98 828.45 42.13 o 7 20 1 2949.33 2861.09 76.29 o 9 20 1 1686.68 1638.94 70.24 o 11 20 1 336.55 360.77 135.37 o 13 20 1 6546.81 6941.45 207.80 o 15 20 1 3008.65 2852.06 254.65 o 17 20 1 454.09 657.99 230.25 o 19 20 1 166.56 233.85 239.89 o -18 21 1 1690.53 1656.41 264.69 o -16 21 1 283.52 215.24 231.13 o -14 21 1 672.78 604.18 223.39 o -12 21 1 2159.41 2184.56 243.39 o -10 21 1 1083.15 929.44 233.90 o -8 21 1 2.46 15.23 119.18 o -6 21 1 3387.43 2792.93 99.82 o -4 21 1 111.66 118.72 90.20 o -2 21 1 220.02 383.43 105.91 o 0 21 1 3476.41 3646.89 121.61 o 2 21 1 7118.49 7063.22 112.33 o 4 21 1 5656.24 5421.48 111.02 o 6 21 1 525.14 623.76 67.12 o 8 21 1 1810.79 1852.63 79.20 o 10 21 1 423.57 433.05 84.88 o 12 21 1 1364.36 1585.18 155.01 o 14 21 1 2762.73 3022.47 367.27 o 16 21 1 347.66 400.30 222.30 o 18 21 1 40.57 -4.52 237.71 o -17 22 1 280.23 402.05 249.04 o -15 22 1 1639.56 1683.07 259.93 o -13 22 1 295.16 209.02 223.01 o -11 22 1 1344.60 1289.17 231.10 o -9 22 1 5959.82 4911.20 292.79 o -7 22 1 11830.52 11007.52 388.01 o -5 22 1 446.52 590.64 107.19 o -3 22 1 3064.88 3099.33 151.08 o -1 22 1 6135.74 6152.76 161.42 o 1 22 1 2201.85 2347.52 108.04 o 3 22 1 280.84 259.86 59.81 o 5 22 1 453.75 524.11 69.75 o 7 22 1 2061.98 1935.08 84.92 o 9 22 1 1722.12 1827.57 123.99 o 11 22 1 58.01 175.52 135.97 o 13 22 1 2318.81 2159.19 236.90 o 15 22 1 3307.58 3128.82 264.59 o 17 22 1 858.40 865.23 241.41 o -16 23 1 239.39 276.63 245.25 o -14 23 1 654.88 589.20 242.80 o -12 23 1 67.13 -30.64 217.79 o -10 23 1 114.40 165.94 253.13 o -8 23 1 3150.42 3261.48 169.12 o -6 23 1 1886.89 1921.42 168.59 o -4 23 1 2848.75 2640.48 136.39 o -2 23 1 5138.60 5110.96 174.40 o 0 23 1 3476.57 3944.31 171.17 o 2 23 1 6880.73 7217.83 112.68 o 4 23 1 3104.99 3110.97 92.12 o 6 23 1 593.13 538.33 94.42 o 8 23 1 2.28 10.12 106.92 o 10 23 1 204.62 250.60 139.89 o 12 23 1 27.81 -91.05 202.42 o 14 23 1 100.86 88.70 214.60 o -15 24 1 427.50 339.81 248.96 o -13 24 1 550.21 663.58 240.47 o -11 24 1 18.26 -11.35 226.15 o -9 24 1 3370.93 3209.78 255.73 o -7 24 1 2846.36 3130.35 226.19 o -5 24 1 587.58 431.88 117.87 o -3 24 1 886.26 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