#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/78/2207888.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_2207888_Fobs loop_ _publ_author_name 'Singh-Wilmot, Marvadeen A.' 'Kahwa, Ishenkumba A.' 'Lough, Alan J.' _publ_section_title ; Tetrakis(\m~2~-2,6-diformyl-4-methylphenolato)tetra-\m~3~-hydroxo-tetrakis[diaquaneodymium(III)] tetrakis(perchlorate) ethanol disolvate ; _journal_coeditor_code SJ6172 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m113 _journal_page_last m115 _journal_volume 62 _journal_year 2006 _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 120.469 _cell_angle_gamma 90.000 _cell_length_a 20.9933 _cell_length_b 24.7385 _cell_length_c 17.6893 _exptl_crystal_F_000 3776.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file sj6172Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k01256 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 792.90 _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 6 0 0 58454.90 62595.29 2215.72 o 8 0 0 238371.50 238237.14 9584.44 o 10 0 0 149848.27 135495.41 4849.12 o 12 0 0 355.07 461.60 123.09 o 14 0 0 42831.57 43996.40 1506.17 o 16 0 0 106727.45 119380.17 4200.64 o 18 0 0 5616.28 7200.11 418.97 o 20 0 0 594.11 1134.92 270.81 o 22 0 0 12998.68 11666.92 801.89 o 3 1 0 57183.27 56275.80 2188.04 o 5 1 0 141814.23 150635.98 5911.53 o 7 1 0 10988.41 9602.35 247.55 o 9 1 0 26110.23 21666.57 758.66 o 11 1 0 608.55 246.21 73.86 o 13 1 0 2562.16 2480.62 135.49 o 15 1 0 11897.70 12238.32 419.71 o 17 1 0 28284.87 28982.26 928.92 o 19 1 0 11206.72 12666.54 555.12 o 21 1 0 7192.11 6943.62 369.73 o 23 1 0 3438.11 2652.71 332.51 o 2 2 0 51109.52 59364.17 2703.71 o 6 2 0 51395.48 62050.46 2002.32 o 8 2 0 68660.12 62636.13 2016.14 o 10 2 0 61072.44 57687.38 1521.86 o 12 2 0 14774.43 13343.78 321.45 o 14 2 0 51037.30 54013.93 1309.72 o 16 2 0 9168.03 9849.05 320.70 o 18 2 0 13949.22 13405.96 506.12 o 20 2 0 23380.63 23687.84 1050.92 o 22 2 0 135.02 489.87 233.86 o 1 3 0 36867.25 42797.43 3189.77 o 3 3 0 49584.78 46724.95 1185.45 o 5 3 0 50759.11 46254.66 1118.86 o 7 3 0 7042.38 9781.75 370.52 o 9 3 0 608.58 289.30 98.49 o 11 3 0 16906.83 15051.67 396.03 o 13 3 0 20322.61 20885.76 507.51 o 15 3 0 10968.62 11711.93 345.56 o 17 3 0 13858.11 15123.58 654.33 o 19 3 0 92.85 4.92 221.55 o 21 3 0 151.93 179.70 184.62 o 23 3 0 7055.67 6829.42 455.95 o 0 4 0 101025.77 93015.02 3052.83 o 2 4 0 55860.91 50130.93 1428.60 o 4 4 0 21961.96 25636.34 1175.29 o 6 4 0 19528.49 16209.92 472.63 o 8 4 0 66316.05 64165.84 1847.19 o 10 4 0 132350.84 131203.56 3860.56 o 12 4 0 4996.12 5408.78 246.53 o 14 4 0 4535.08 5149.57 221.80 o 16 4 0 210.71 6.15 135.39 o 18 4 0 63464.41 65475.39 2456.89 o 20 4 0 45755.76 45232.92 2408.78 o 22 4 0 5535.57 4855.37 344.96 o 1 5 0 63619.56 49943.41 1394.23 o 3 5 0 162248.38 152176.69 7725.26 o 5 5 0 107127.43 113238.08 3733.74 o 7 5 0 28557.37 24664.08 947.61 o 9 5 0 34308.61 29396.96 984.80 o 11 5 0 34395.53 35572.38 995.34 o 13 5 0 1955.44 1676.01 147.77 o 15 5 0 30.01 36.92 123.08 o 17 5 0 39021.07 41708.73 1799.88 o 19 5 0 69679.64 72060.95 2832.67 o 21 5 0 26996.98 26673.30 1113.24 o 23 5 0 166.96 9.85 332.32 o 0 6 0 40178.79 38512.47 2617.74 o 4 6 0 252.14 192.03 61.55 o 6 6 0 32991.02 36410.73 1388.00 o 8 6 0 22224.82 18416.61 558.76 o 10 6 0 15789.17 15202.87 445.43 o 12 6 0 1648.48 2129.05 184.71 o 14 6 0 80891.21 84421.41 1984.44 o 16 6 0 25453.10 27192.57 878.94 o 18 6 0 4993.17 5297.89 234.09 o 20 6 0 52.05 0.00 172.31 o 22 6 0 5089.86 4888.20 381.89 o 1 7 0 9175.58 8531.32 346.80 o 3 7 0 10839.36 12706.05 669.00 o 5 7 0 125963.70 110785.07 3999.37 o 7 7 0 46.07 73.85 86.16 o 9 7 0 38502.36 40154.41 1234.98 o 11 7 0 34068.09 32194.17 920.19 o 13 7 0 17434.61 17107.12 544.06 o 15 7 0 39773.42 39440.06 1080.89 o 17 7 0 3408.41 3042.29 197.07 o 19 7 0 22297.62 22819.13 1075.50 o 21 7 0 7766.80 7914.15 456.04 o 0 8 0 344948.66 323871.06 17049.63 o 2 8 0 96848.03 99897.61 4350.43 o 4 8 0 35292.73 25900.59 1177.64 o 6 8 0 38226.11 46609.29 1939.13 o 8 8 0 413.01 670.88 123.10 o 10 8 0 18134.23 16242.11 470.39 o 12 8 0 3427.34 3459.36 209.43 o 14 8 0 28430.29 33183.32 1065.91 o 16 8 0 28862.28 28839.59 1052.90 o 18 8 0 13158.77 12605.04 543.00 o 20 8 0 6186.53 5760.66 357.35 o 22 8 0 5542.99 5927.11 677.60 o 3 9 0 39772.44 48514.29 2133.65 o 5 9 0 26341.81 30702.38 1232.53 o 7 9 0 1834.16 2175.09 160.11 o 9 9 0 57889.30 50812.78 1429.65 o 11 9 0 16763.10 17571.68 482.33 o 13 9 0 29955.46 30899.18 781.35 o 15 9 0 144577.63 157622.05 5136.09 o 17 9 0 10801.40 11669.77 493.44 o 19 9 0 258.29 216.63 160.01 o 21 9 0 2613.00 1930.79 270.90 o 0 10 0 106476.95 84840.89 5370.74 o 2 10 0 46434.60 47901.63 2012.57 o 4 10 0 90703.84 86250.05 3222.05 o 6 10 0 51069.84 50207.00 1982.63 o 8 10 0 1809.23 1413.81 197.05 o 10 10 0 2117.56 2553.04 147.79 o 12 10 0 6546.81 5762.71 246.59 o 14 10 0 4646.28 4450.55 184.82 o 16 10 0 10928.47 11471.05 456.47 o 18 10 0 5607.22 5781.33 308.04 o 20 10 0 15132.24 14473.95 703.52 o 22 10 0 2501.03 1439.42 320.14 o 1 11 0 41525.02 42531.36 1642.09 o 3 11 0 59273.65 63330.05 1791.12 o 5 11 0 189917.83 180268.59 6497.09 o 7 11 0 6720.49 6343.35 209.72 o 9 11 0 37708.63 37818.04 983.48 o 11 11 0 42589.38 43265.07 1157.89 o 13 11 0 1141.12 1071.09 135.42 o 15 11 0 8665.55 8712.38 320.63 o 17 11 0 2141.75 2279.19 209.33 o 19 11 0 25942.71 25923.18 1100.80 o 21 11 0 9192.39 9511.06 653.38 o 0 12 0 117865.75 135782.81 10923.08 o 2 12 0 97565.09 102460.46 6303.10 o 4 12 0 287.67 547.76 135.40 o 6 12 0 4106.23 4004.50 258.83 o 8 12 0 13239.18 12601.91 444.90 o 10 12 0 1284.30 1876.40 123.12 o 12 12 0 698.31 731.22 110.79 o 14 12 0 42.24 104.62 110.77 o 16 12 0 125.87 267.09 135.39 o 18 12 0 245.24 641.27 196.94 o 20 12 0 476.40 1134.89 233.87 o 1 13 0 25469.94 23345.66 845.05 o 3 13 0 156898.89 154215.22 5614.96 o 5 13 0 160086.59 158864.63 4329.97 o 7 13 0 47426.39 49079.33 1348.81 o 9 13 0 32621.96 34923.73 1043.39 o 11 13 0 14884.21 15332.56 481.85 o 13 13 0 209.62 109.55 98.47 o 15 13 0 4558.51 4791.25 234.08 o 17 13 0 12323.06 12487.41 518.20 o 19 13 0 46157.88 49328.32 2308.83 o 21 13 0 18183.83 18041.33 1049.49 o 0 14 0 20692.66 20828.60 1326.66 o 2 14 0 97505.91 103651.26 4389.36 o 4 14 0 64608.64 62509.45 1961.08 o 6 14 0 69622.01 74823.71 2275.46 o 8 14 0 525.93 395.14 147.72 o 10 14 0 20981.67 21061.37 742.51 o 12 14 0 3764.75 3799.17 184.78 o 14 14 0 3207.61 3468.35 184.75 o 16 14 0 12567.48 12609.60 493.57 o 18 14 0 32800.68 33521.73 1733.80 o 20 14 0 21229.74 20608.26 1124.24 o 1 15 0 131708.00 130949.45 4544.49 o 3 15 0 2565.26 2232.04 283.32 o 5 15 0 9046.96 10108.08 320.89 o 7 15 0 5081.80 4394.12 184.89 o 9 15 0 30092.82 30850.19 831.14 o 11 15 0 61.69 208.01 110.77 o 13 15 0 20227.74 22148.00 754.17 o 15 15 0 34408.50 36008.80 1251.94 o 17 15 0 8393.23 7830.65 468.46 o 19 15 0 10.52 22.15 196.93 o 0 16 0 23375.75 19818.61 1078.65 o 2 16 0 7170.91 7301.27 308.38 o 4 16 0 9524.89 8326.54 308.57 o 6 16 0 1143.60 445.69 98.50 o 8 16 0 15631.62 17295.75 593.21 o 10 16 0 17913.64 21765.29 655.17 o 12 16 0 532.71 487.45 110.78 o 14 16 0 14864.85 14509.48 827.21 o 16 16 0 2380.96 2503.37 184.70 o 18 16 0 2354.54 1386.47 209.33 o 20 16 0 6254.01 5805.79 418.92 o 1 17 0 40657.59 41698.69 1594.31 o 3 17 0 94.85 23.39 196.93 o 5 17 0 13835.45 12636.79 444.78 o 7 17 0 270.06 177.25 147.71 o 9 17 0 15054.27 17997.47 531.19 o 11 17 0 247.11 366.80 123.09 o 13 17 0 4770.54 4253.01 209.45 o 15 17 0 15916.78 16526.33 666.73 o 17 17 0 4010.41 3868.81 270.98 o 19 17 0 208.19 284.32 270.78 o 0 18 0 107024.45 109522.16 4702.15 o 2 18 0 28666.20 24671.91 893.24 o 4 18 0 3447.45 3706.91 480.46 o 6 18 0 4571.33 4909.26 221.80 o 8 18 0 5041.72 5120.23 246.46 o 10 18 0 7962.82 7281.09 320.59 o 12 18 0 6332.24 6751.45 258.82 o 14 18 0 33020.17 36343.68 1573.48 o 16 18 0 21936.25 24237.24 1050.52 o 18 18 0 941.63 1050.04 233.89 o 1 19 0 12324.80 12574.44 469.24 o 3 19 0 29428.45 30667.11 1798.40 o 5 19 0 40229.16 40999.13 2747.70 o 7 19 0 12684.11 14546.90 592.59 o 9 19 0 2317.59 2428.41 172.40 o 11 19 0 10233.96 10190.01 481.07 o 13 19 0 2117.26 2404.77 172.38 o 15 19 0 2746.40 3015.79 307.86 o 17 19 0 6288.57 6986.53 394.30 o 0 20 0 3840.27 3896.82 283.36 o 2 20 0 4349.27 3489.45 197.14 o 4 20 0 53943.71 54437.88 1982.96 o 6 20 0 44989.34 48445.48 2388.38 o 8 20 0 174.63 183.40 123.08 o 10 20 0 15247.08 15607.12 605.07 o 12 20 0 889.71 823.55 172.34 o 14 20 0 3008.80 3004.87 197.04 o 16 20 0 99.18 228.93 160.01 o 18 20 0 7058.92 6828.17 431.30 o 1 21 0 1952.32 1429.63 172.39 o 3 21 0 631.50 2187.45 270.82 o 5 21 0 2958.65 2992.89 258.65 o 7 21 0 1151.13 733.74 209.29 o 9 21 0 20.19 1.23 160.00 o 11 21 0 898.51 784.16 160.03 o 13 21 0 1.13 88.62 135.39 o 15 21 0 2.93 185.85 172.31 o 17 21 0 369.33 452.96 196.94 o 0 22 0 228.25 462.80 160.01 o 2 22 0 15094.33 17826.50 778.13 o 4 22 0 56279.77 66164.44 2705.02 o 6 22 0 41282.88 43699.27 1763.67 o 8 22 0 849.30 1293.79 221.58 o 10 22 0 12380.03 12461.12 616.95 o 12 22 0 1749.91 1543.94 184.68 o 14 22 0 1329.22 1362.82 196.97 o 16 22 0 165.05 252.32 184.62 o 1 23 0 8718.74 8902.54 826.25 o 3 23 0 16821.34 17126.33 765.95 o 5 23 0 17990.74 19475.62 803.14 o 7 23 0 1088.87 1117.81 184.66 o 9 23 0 222.95 301.56 209.24 o 11 23 0 1378.03 1425.64 196.98 o 13 23 0 3070.82 2895.24 233.98 o 15 23 0 4762.81 4741.32 344.91 o 0 24 0 39351.28 43795.43 2879.81 o 2 24 0 8790.00 9302.74 419.26 o 4 24 0 4.24 11.08 123.08 o 6 24 0 2825.89 2511.05 184.73 o 8 24 0 2682.95 2802.79 233.98 o 10 24 0 6182.20 5938.27 480.58 o 12 24 0 1020.75 978.66 184.65 o 14 24 0 19929.80 19262.19 839.90 o 1 25 0 6609.96 6554.42 332.77 o 3 25 0 974.12 806.33 135.41 o 5 25 0 225.59 8.62 147.70 o 7 25 0 27.93 16.00 172.31 o 9 25 0 2100.29 1913.42 233.94 o 11 25 0 753.67 754.58 221.57 o 13 25 0 3393.67 3312.83 270.94 o 0 26 0 11539.75 10449.24 1085.64 o 2 26 0 1923.04 1846.90 197.00 o 4 26 0 3000.22 2295.57 258.62 o 6 26 0 1784.89 1121.64 443.24 o 8 26 0 1780.71 1692.91 221.62 o 10 26 0 2572.39 2088.41 246.27 o 12 26 0 5.11 4.92 307.70 o 1 27 0 15812.31 16340.17 1000.04 o 3 27 0 3542.18 3426.43 258.64 o 5 27 0 281.84 30.77 196.94 o 7 27 0 845.40 376.68 196.96 o 9 27 0 2875.36 2663.60 258.60 o 11 27 0 126.95 2.46 221.55 o 0 28 0 1109.38 1307.38 295.45 o 2 28 0 5499.49 6342.75 468.19 o 4 28 0 12578.92 12994.63 789.57 o 6 28 0 6770.46 6326.80 418.99 o 8 28 0 4.63 3.69 221.54 o 10 28 0 2394.64 2204.04 258.57 o 1 29 0 2.57 0.00 270.77 o 3 29 0 4067.15 4250.65 320.25 o 5 29 0 10057.61 9279.89 505.55 o 7 29 0 483.94 381.58 196.94 o 9 29 0 3235.55 2901.38 332.50 o 0 30 0 977.46 1117.76 480.09 o 2 30 0 75.22 146.47 233.85 o 4 30 0 345.37 231.40 246.17 o 6 30 0 376.32 0.00 221.56 o 8 30 0 2.05 2.46 221.54 o 1 31 0 104.08 1.23 221.55 o 3 31 0 3084.38 2409.96 283.24 o 5 31 0 8792.38 7449.02 431.43 o 0 32 0 5426.06 4353.69 529.74 o 2 32 0 3179.55 2192.01 369.44 o -23 1 1 5235.60 5312.12 394.22 o -21 1 1 7496.03 7371.93 369.77 o -19 1 1 1826.24 2368.94 184.69 o -17 1 1 52232.19 52880.18 1482.18 o -15 1 1 79393.43 79177.41 1871.21 o -13 1 1 51591.71 52755.70 1299.49 o -11 1 1 407.85 469.00 86.17 o -9 1 1 11082.01 12316.78 333.89 o -7 1 1 34005.18 30240.60 752.28 o -3 1 1 3525.20 2287.59 630.63 o 3 1 1 463.01 620.59 110.82 o 5 1 1 23441.28 16416.91 611.92 o 7 1 1 110738.06 105170.67 4889.19 o 9 1 1 203373.08 196423.45 6226.31 o 11 1 1 45805.94 40531.91 1061.21 o 13 1 1 16522.88 17314.74 432.71 o 15 1 1 7525.04 8587.99 308.26 o 17 1 1 168.23 233.86 147.70 o 19 1 1 3149.65 3422.50 258.63 o 21 1 1 571.19 548.99 184.64 o -24 2 1 1107.45 1004.52 295.45 o -22 2 1 2419.42 2626.45 295.52 o -20 2 1 2645.68 2536.76 209.34 o -18 2 1 19856.83 20011.54 642.78 o -16 2 1 95040.47 100841.10 2354.16 o -14 2 1 43937.35 44418.02 984.02 o -12 2 1 22046.36 21841.20 545.35 o -10 2 1 12229.21 9996.09 259.67 o -8 2 1 37357.91 36285.89 951.93 o -6 2 1 7130.63 6839.51 173.09 o -4 2 1 257.37 2259.04 209.28 o -2 2 1 4836.39 20644.17 2840.03 o 2 2 1 35904.84 52933.96 5645.57 o 4 2 1 24450.76 23291.88 425.88 o 6 2 1 18690.11 15023.12 820.32 o 8 2 1 69447.27 61887.75 1797.37 o 10 2 1 34050.01 34743.65 1058.27 o 12 2 1 81.20 19.69 110.77 o 14 2 1 22735.27 24964.78 656.09 o 16 2 1 16895.07 17989.07 605.40 o 18 2 1 11756.12 12904.05 629.22 o 20 2 1 10910.03 11077.84 604.34 o 22 2 1 15374.78 14267.80 765.16 o -23 3 1 443.71 574.82 209.25 o -21 3 1 35620.86 36098.48 1586.09 o -19 3 1 55091.39 56734.08 1991.67 o -17 3 1 12440.75 13040.30 444.35 o -15 3 1 3518.26 3705.56 172.47 o -13 3 1 22322.64 24350.31 569.86 o -11 3 1 134814.23 131674.44 3846.89 o -9 3 1 179170.61 169349.98 4895.46 o -7 3 1 1130.59 417.49 61.58 o -5 3 1 198920.66 200288.27 6699.21 o -3 3 1 76668.91 72857.62 3011.58 o -1 3 1 4427.29 1363.86 61.94 o 1 3 1 65019.72 58385.37 2718.74 o 5 3 1 205918.66 205647.03 6424.58 o 7 3 1 1499.90 397.82 110.85 o 9 3 1 38775.60 33787.84 1110.99 o 11 3 1 18283.24 17608.64 408.47 o 13 3 1 8553.94 9828.32 320.74 o 15 3 1 697.22 897.40 184.65 o 17 3 1 46013.37 47552.40 1640.68 o 19 3 1 73936.15 77863.09 3296.32 o 21 3 1 22680.71 21337.43 1001.06 o -22 4 1 461.26 216.64 209.25 o -20 4 1 19094.48 18792.22 852.45 o -18 4 1 25201.47 27363.38 1002.37 o -16 4 1 4183.82 4426.67 320.33 o -14 4 1 1134.79 792.87 110.81 o -12 4 1 70512.99 70018.88 1735.51 o -10 4 1 51926.37 45344.43 1216.58 o -8 4 1 7407.66 7524.34 246.98 o -6 4 1 28555.64 25068.46 850.71 o -4 4 1 2791.65 2656.92 135.68 o -2 4 1 4875.78 10817.41 729.90 o 0 4 1 100409.71 94844.54 3028.83 o 2 4 1 117401.66 91288.82 3545.62 o 4 4 1 124951.16 149967.64 7047.03 o 6 4 1 49642.70 45279.55 1361.68 o 8 4 1 6624.99 5522.33 222.13 o 10 4 1 19742.26 18943.31 668.98 o 12 4 1 1215.24 1391.28 123.12 o 14 4 1 11589.82 11435.23 357.97 o 16 4 1 156.36 347.10 172.32 o 18 4 1 17277.91 18559.22 704.03 o 20 4 1 13668.12 13619.25 493.59 o 22 4 1 4.61 130.46 233.85 o -23 5 1 129.38 13.54 233.86 o -21 5 1 13385.84 13967.83 789.70 o -19 5 1 10554.55 11057.95 419.38 o -17 5 1 158.51 81.24 135.39 o -15 5 1 32881.50 32309.40 819.03 o -13 5 1 1218.12 1477.46 184.68 o -11 5 1 41601.58 40437.49 1147.87 o -9 5 1 47241.64 49828.32 1454.18 o -7 5 1 18805.42 22673.21 931.52 o -5 5 1 115935.83 111263.30 3344.01 o -3 5 1 81603.87 91438.76 5013.10 o -1 5 1 96655.88 117108.60 7039.26 o 1 5 1 3587.53 12729.17 851.90 o 3 5 1 4698.97 3070.88 148.17 o 5 5 1 141280.41 130224.97 5216.29 o 7 5 1 4297.06 2358.83 98.64 o 9 5 1 44595.41 41197.90 1425.14 o 11 5 1 5051.47 4737.16 234.21 o 13 5 1 4874.58 5437.24 197.18 o 15 5 1 13568.20 15264.82 518.58 o 17 5 1 26213.51 26051.24 952.99 o 19 5 1 20906.98 21601.94 1186.38 o 21 5 1 2005.22 2243.31 258.56 o -22 6 1 4669.42 4170.99 295.64 o -20 6 1 39314.54 41947.11 1575.09 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