#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016200.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_2016200_Fobs loop_ _publ_author_name 'Misra, Phalguni' 'Koner, Rajesh' 'Nayak, Malabika' 'Mohanta, Sasankasekhar' 'Low, John N.' 'Ferguson, George' 'Glidewell, Christopher' _publ_section_title ; Hydrated hexacyanometallate(III) salts of triaqua(18-crown-6)lanthanoid(III) and tetraaqua(18-crown-6)lanthanoid(III) cations containing nine- and ten-coordinate lanthanoids ; _journal_coeditor_code GG3119 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m440 _journal_page_last m444 _journal_volume 63 _journal_year 2007 _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 113.393 _cell_angle_gamma 90.000 _cell_length_a 19.8534 _cell_length_b 11.5705 _cell_length_c 14.0258 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file gg3119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' smg4 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 447.69 _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 4 0 0 6142.46 5437.86 140.01 o 6 0 0 67307.50 68217.77 1412.62 o 8 0 0 20882.82 18937.77 360.15 o 10 0 0 4625.24 4308.25 131.06 o 12 0 0 54895.29 54893.84 980.81 o 14 0 0 6052.49 5961.67 399.74 o 16 0 0 24691.95 25580.88 923.28 o 18 0 0 263.82 193.11 288.76 o 20 0 0 10151.11 10816.33 468.87 o 22 0 0 1678.52 1712.99 323.34 o 3 1 0 101.75 75.38 11.97 o 5 1 0 1206.10 1202.63 38.97 o 7 1 0 376.09 375.86 33.65 o 9 1 0 31.00 37.53 31.59 o 11 1 0 728.62 725.86 60.31 o 13 1 0 12.34 85.48 45.62 o 15 1 0 513.58 379.05 61.02 o 17 1 0 2239.23 2051.44 197.05 o 19 1 0 550.10 376.46 79.76 o 21 1 0 114.77 122.36 72.52 o 23 1 0 167.67 65.98 131.36 o 0 2 0 73376.07 72078.95 1391.17 o 2 2 0 76.05 77.60 9.55 o 4 2 0 72266.68 72510.23 1162.67 o 6 2 0 14357.46 13687.88 198.08 o 8 2 0 50897.18 51120.15 615.26 o 10 2 0 17893.91 18547.14 278.88 o 12 2 0 36286.46 37234.81 580.70 o 14 2 0 1616.94 1763.21 70.76 o 16 2 0 20092.47 20459.36 423.72 o 18 2 0 1161.20 1381.97 140.44 o 20 2 0 19497.08 19773.09 710.06 o 22 2 0 5452.50 4899.72 225.10 o 1 3 0 2144.75 2164.96 31.41 o 3 3 0 10285.44 10509.67 129.77 o 5 3 0 96.42 126.83 24.56 o 7 3 0 577.62 573.14 64.33 o 9 3 0 4125.17 4335.26 75.79 o 11 3 0 785.55 790.06 33.12 o 13 3 0 3930.34 3909.99 87.09 o 15 3 0 2747.06 2652.06 93.21 o 17 3 0 39.11 16.67 35.46 o 19 3 0 450.58 477.23 97.31 o 21 3 0 900.19 650.68 140.85 o 23 3 0 1431.32 1354.07 255.09 o 0 4 0 56186.25 54683.52 826.38 o 2 4 0 10036.88 9292.81 152.27 o 4 4 0 52445.10 50518.85 595.29 o 6 4 0 24042.83 24791.44 354.97 o 8 4 0 69609.34 71891.16 1368.07 o 10 4 0 248.36 196.99 70.93 o 12 4 0 22278.55 23171.59 492.48 o 14 4 0 8045.29 8481.94 408.42 o 16 4 0 14727.52 14574.20 415.16 o 18 4 0 2840.59 2972.83 159.17 o 20 4 0 12624.50 12100.52 508.77 o 22 4 0 528.50 559.56 156.08 o 1 5 0 5332.56 5300.01 69.76 o 3 5 0 2651.89 2708.97 58.25 o 5 5 0 4090.24 4564.22 66.71 o 7 5 0 3417.42 3252.07 70.41 o 9 5 0 2348.58 2371.65 82.85 o 11 5 0 1812.29 1773.66 90.75 o 13 5 0 16818.25 17664.71 432.18 o 15 5 0 4904.79 5053.53 175.70 o 17 5 0 1816.69 1712.92 105.49 o 19 5 0 3216.82 3197.99 335.71 o 21 5 0 1202.36 820.34 145.98 o 0 6 0 47968.05 46517.43 783.85 o 2 6 0 1460.74 1511.43 34.56 o 4 6 0 19495.51 18249.70 230.09 o 6 6 0 7725.19 7738.49 143.17 o 8 6 0 40339.70 39884.22 565.95 o 10 6 0 181.41 176.57 39.47 o 12 6 0 16257.77 16462.22 425.63 o 14 6 0 16152.05 16309.49 410.46 o 16 6 0 17516.89 17707.65 522.94 o 18 6 0 668.74 675.04 119.16 o 20 6 0 13916.55 13963.46 714.15 o 1 7 0 8269.42 8261.94 105.24 o 3 7 0 20604.60 20661.58 272.68 o 5 7 0 5576.99 5640.07 90.56 o 7 7 0 7176.77 7653.49 186.51 o 9 7 0 17121.32 16984.77 385.24 o 11 7 0 5834.35 5967.45 164.14 o 13 7 0 413.36 562.66 57.53 o 15 7 0 1837.67 1691.55 115.27 o 17 7 0 4104.20 4382.16 272.14 o 19 7 0 1877.43 2214.34 183.93 o 0 8 0 13821.03 13923.78 237.21 o 2 8 0 1797.29 1710.53 49.73 o 4 8 0 18361.40 18039.02 258.53 o 6 8 0 6366.91 6669.86 125.93 o 8 8 0 14957.22 14881.16 481.41 o 10 8 0 2990.08 2902.08 175.93 o 12 8 0 13335.40 13219.79 415.22 o 14 8 0 102.14 113.44 49.37 o 16 8 0 11282.21 11032.67 425.76 o 18 8 0 1479.17 1216.57 143.21 o 20 8 0 10030.26 9546.46 911.18 o 1 9 0 5922.71 5971.65 119.78 o 3 9 0 3915.76 3675.41 89.79 o 5 9 0 13122.31 13129.68 262.26 o 7 9 0 8865.63 8919.27 228.34 o 9 9 0 7508.26 7603.74 455.96 o 11 9 0 7005.18 6951.43 336.43 o 13 9 0 2036.89 2010.61 204.27 o 15 9 0 4567.61 4897.39 353.07 o 17 9 0 3348.20 2851.13 300.38 o 0 10 0 41413.63 41762.88 979.97 o 2 10 0 677.39 685.76 43.02 o 4 10 0 5024.87 4749.09 131.46 o 6 10 0 685.48 710.97 59.89 o 8 10 0 9886.18 10755.81 249.00 o 10 10 0 330.82 400.27 111.99 o 12 10 0 7851.29 8618.81 348.09 o 14 10 0 338.97 398.42 288.08 o 16 10 0 8725.86 9037.37 604.75 o 1 11 0 15231.93 16027.74 325.22 o 3 11 0 10467.36 10220.57 266.59 o 5 11 0 7993.36 8691.77 302.53 o 7 11 0 8751.85 8781.32 320.83 o 9 11 0 3498.54 3693.59 199.37 o 11 11 0 2265.70 2267.69 170.55 o 13 11 0 5672.84 5974.78 337.89 o 15 11 0 6602.83 6141.12 338.51 o 0 12 0 9366.33 9539.87 560.07 o 2 12 0 4.58 16.64 79.21 o 4 12 0 4015.29 3925.97 171.79 o 6 12 0 4.42 -1.44 57.76 o 8 12 0 4352.28 4275.47 246.95 o 10 12 0 124.52 0.00 145.53 o 12 12 0 5958.75 5862.96 427.90 o 14 12 0 223.72 -120.86 344.31 o 1 13 0 2229.36 2234.08 151.92 o 3 13 0 17832.98 18480.27 554.77 o 5 13 0 6280.72 6575.73 363.97 o 7 13 0 9797.38 9423.94 586.01 o 9 13 0 9597.21 10289.84 838.31 o 11 13 0 1927.20 1939.60 236.72 o 0 14 0 4040.89 3955.26 291.92 o 2 14 0 70.24 52.55 103.61 o 4 14 0 2740.36 2894.27 343.52 o 6 14 0 28.20 16.47 91.37 o 8 14 0 1909.11 1782.48 214.84 o 1 15 0 5526.25 5674.15 315.01 o -23 1 1 14436.46 13701.57 637.63 o -21 1 1 2739.45 2942.65 191.88 o -19 1 1 9786.14 9692.61 357.73 o -17 1 1 2353.25 2440.94 97.75 o -15 1 1 46019.82 44762.67 712.51 o -13 1 1 9327.65 10111.63 162.36 o -11 1 1 27913.24 26805.58 614.89 o -9 1 1 372.96 310.88 37.25 o -7 1 1 16473.96 15729.23 210.71 o -5 1 1 11960.59 11334.65 156.77 o -3 1 1 124203.98 76655.02 11464.83 o 3 1 1 1443.21 1184.49 23.19 o 5 1 1 52536.80 50627.26 634.98 o 7 1 1 43554.71 44169.43 643.37 o 9 1 1 64646.62 63783.98 726.31 o 11 1 1 6551.95 7179.35 139.65 o 13 1 1 31406.66 31438.56 570.10 o 15 1 1 6416.75 6274.42 142.47 o 17 1 1 22800.23 23530.87 580.54 o 19 1 1 140.85 59.68 92.40 o 21 1 1 14653.83 14191.94 588.22 o 23 1 1 2456.31 2221.73 382.28 o -24 2 1 788.05 616.49 284.61 o -22 2 1 103.90 186.65 105.53 o -20 2 1 122.84 52.12 130.12 o -18 2 1 2491.40 2405.82 181.31 o -16 2 1 1648.47 1612.72 80.10 o -14 2 1 893.29 801.24 49.76 o -12 2 1 385.21 385.19 35.97 o -10 2 1 3608.09 3697.15 72.67 o -8 2 1 7633.00 7744.44 111.49 o -6 2 1 508.98 455.06 20.68 o -4 2 1 23.53 22.94 6.03 o -2 2 1 4.12 20.69 6.27 o 0 2 1 1771.73 1680.43 31.49 o 2 2 1 118.75 133.06 7.29 o 4 2 1 1377.36 1238.72 28.73 o 6 2 1 949.59 890.65 41.67 o 8 2 1 1063.81 1151.50 56.10 o 10 2 1 1333.53 1208.58 52.69 o 12 2 1 1092.76 991.85 50.01 o 14 2 1 145.36 85.06 40.93 o 16 2 1 288.20 211.61 52.98 o 18 2 1 1513.33 1144.23 109.42 o 20 2 1 1095.43 1116.50 122.72 o 22 2 1 872.36 698.19 238.84 o -23 3 1 12267.52 11776.51 543.80 o -21 3 1 3722.91 3287.15 186.07 o -19 3 1 12115.07 12802.17 835.42 o -17 3 1 591.33 585.59 54.09 o -15 3 1 15943.41 16128.19 319.37 o -13 3 1 872.53 867.45 36.99 o -11 3 1 26964.24 27434.33 367.64 o -9 3 1 28617.88 28653.79 1136.51 o -7 3 1 108297.07 108950.40 2371.85 o -5 3 1 3703.44 3192.26 69.42 o -3 3 1 141021.81 148209.13 2196.78 o -1 3 1 7561.12 6915.70 91.07 o 1 3 1 30848.79 28212.80 354.83 o 3 3 1 58470.63 57235.71 552.13 o 5 3 1 115916.16 116621.52 1203.90 o 7 3 1 13713.16 14041.96 172.90 o 9 3 1 63160.60 62614.24 1406.72 o 11 3 1 4007.43 4097.95 105.43 o 13 3 1 21244.67 21159.54 314.65 o 15 3 1 862.81 745.12 53.10 o 17 3 1 12147.14 12182.39 357.46 o 19 3 1 2669.77 2644.98 174.59 o 21 3 1 10661.22 10727.57 508.68 o -22 4 1 236.58 252.92 108.40 o -20 4 1 1278.54 855.87 130.14 o -18 4 1 835.32 731.95 146.26 o -16 4 1 664.28 769.69 95.92 o -14 4 1 8416.91 8267.27 228.18 o -12 4 1 9463.48 9864.60 183.83 o -10 4 1 436.61 483.15 46.22 o -8 4 1 6602.57 7080.49 151.21 o -6 4 1 12534.14 12663.22 314.90 o -4 4 1 1258.13 1170.22 42.33 o -2 4 1 13475.47 13205.79 194.44 o 0 4 1 10577.04 10706.33 119.38 o 2 4 1 304.04 322.72 20.22 o 4 4 1 750.69 839.05 30.52 o 6 4 1 1108.88 1114.50 28.64 o 8 4 1 5146.36 5461.69 122.05 o 10 4 1 4455.16 4611.71 126.34 o 12 4 1 5975.98 6104.22 108.27 o 14 4 1 4704.72 4572.51 117.26 o 16 4 1 16.16 -27.45 27.45 o 18 4 1 35.20 58.68 77.93 o 20 4 1 2551.74 2620.78 214.26 o 22 4 1 1541.44 1442.48 175.69 o -21 5 1 1779.90 1519.34 134.28 o -19 5 1 17042.91 17544.43 1287.15 o -17 5 1 5956.06 6512.58 341.10 o -15 5 1 38484.67 40002.64 1305.39 o -13 5 1 5717.42 5845.56 178.47 o -11 5 1 11981.29 12015.94 251.80 o -9 5 1 9569.50 9647.77 154.00 o -7 5 1 57906.73 57934.81 855.34 o -5 5 1 3734.64 4451.08 98.67 o -3 5 1 22436.65 20658.66 297.98 o -1 5 1 2209.61 2206.54 42.76 o 1 5 1 90662.97 89454.20 841.58 o 3 5 1 9066.96 9326.56 127.89 o 5 5 1 1711.31 1249.75 48.22 o 7 5 1 1378.92 1516.23 38.84 o 9 5 1 25408.69 25032.57 408.41 o 11 5 1 356.37 335.74 57.10 o 13 5 1 43114.55 44184.20 864.08 o 15 5 1 12904.05 13496.31 392.27 o 17 5 1 10381.80 10150.19 365.24 o 19 5 1 2738.60 2821.02 171.32 o 21 5 1 11556.49 11317.07 631.43 o -22 6 1 1067.81 1044.27 149.87 o -20 6 1 1398.57 1497.13 142.45 o -18 6 1 2120.71 1999.42 173.93 o -16 6 1 5976.17 5768.00 320.74 o -14 6 1 5996.86 6092.64 199.76 o -12 6 1 7594.70 7462.50 231.05 o -10 6 1 4367.41 4334.79 143.51 o -8 6 1 1316.35 1343.79 64.14 o -6 6 1 7129.64 6891.54 107.20 o -4 6 1 9727.14 9653.73 127.49 o -2 6 1 9316.87 9733.60 146.82 o 0 6 1 13831.01 13846.82 140.42 o 2 6 1 9927.69 9888.44 124.82 o 4 6 1 529.13 450.39 29.15 o 6 6 1 1457.84 1353.30 88.89 o 8 6 1 7509.07 7455.28 149.63 o 10 6 1 506.81 440.57 41.64 o 12 6 1 446.16 575.35 85.49 o 14 6 1 4918.89 4926.17 171.15 o 16 6 1 2917.51 3098.58 179.60 o 18 6 1 4280.31 4115.66 234.44 o 20 6 1 2906.05 2710.58 243.98 o -21 7 1 570.65 563.70 148.51 o -19 7 1 13827.34 14232.12 727.25 o -17 7 1 24.87 17.62 78.20 o -15 7 1 10917.76 11165.56 542.36 o -13 7 1 3793.29 4121.25 336.85 o -11 7 1 14358.24 15213.26 509.70 o -9 7 1 13111.51 13435.36 288.88 o -7 7 1 51162.70 52185.84 730.38 o -5 7 1 4019.36 4051.42 162.39 o -3 7 1 38338.58 37460.82 506.87 o -1 7 1 21.82 34.30 17.97 o 1 7 1 30758.92 30307.41 378.12 o 3 7 1 3922.89 3855.38 73.55 o 5 7 1 25194.25 24984.34 405.39 o 7 7 1 4414.15 4910.92 163.43 o 9 7 1 13280.51 13475.76 419.20 o 11 7 1 984.75 994.36 52.00 o 13 7 1 14870.11 15054.99 397.15 o 15 7 1 465.00 625.17 88.14 o 17 7 1 9456.98 9625.64 512.71 o 19 7 1 87.45 99.74 103.31 o -20 8 1 6092.23 5750.33 395.63 o -18 8 1 1042.80 888.59 114.34 o -16 8 1 1714.89 1850.98 140.77 o -14 8 1 4740.76 5278.40 302.32 o -12 8 1 3022.44 3043.86 106.75 o -10 8 1 7168.68 7288.62 343.52 o -8 8 1 12339.20 12252.41 310.42 o -6 8 1 10317.77 10443.36 303.93 o -4 8 1 3837.37 3728.57 72.61 o -2 8 1 3817.64 3850.36 74.80 o 0 8 1 4386.70 4432.48 68.85 o 2 8 1 179.21 167.86 32.15 o 4 8 1 12289.24 12151.05 190.40 o 6 8 1 32520.71 33310.24 518.47 o 8 8 1 5584.48 5493.69 156.11 o 10 8 1 4168.99 3874.98 213.79 o 12 8 1 6616.17 6513.49 228.66 o 14 8 1 1965.23 1804.70 197.01 o 16 8 1 4757.41 4751.14 302.69 o 18 8 1 4703.47 4657.16 367.05 o -19 9 1 4400.16 4591.03 433.93 o -17 9 1 1191.48 1303.72 193.80 o -15 9 1 13911.23 15082.84 741.68 o -13 9 1 389.44 332.20 147.52 o -11 9 1 10970.17 10431.31 461.80 o -9 9 1 2868.93 2562.21 193.90 o -7 9 1 13161.01 13697.93 303.77 o -5 9 1 915.77 823.97 54.33 o -3 9 1 15442.75 15275.18 255.35 o -1 9 1 16.13 25.93 20.10 o 1 9 1 16436.93 16503.90 225.44 o 3 9 1 48.99 51.57 30.76 o 5 9 1 14231.38 14304.88 324.16 o 7 9 1 4906.71 4593.47 242.38 o 9 9 1 7350.39 7542.41 255.90 o 11 9 1 20.73 114.02 99.16 o 13 9 1 9854.42 10055.21 554.72 o 15 9 1 747.51 904.57 177.97 o 17 9 1 12540.56 13331.00 1016.55 o -18 10 1 2645.39 2395.68 299.92 o -16 10 1 3437.86 2924.95 289.18 o -14 10 1 2269.62 2176.67 256.27 o -12 10 1 6319.07 6270.79 565.95 o -10 10 1 4089.38 5094.43 193.48 o -8 10 1 3126.80 3262.39 163.91 o -6 10 1 18131.99 18106.02 442.09 o -4 10 1 6821.13 7258.37 194.09 o -2 10 1 6631.60 6946.91 133.52 o 0 10 1 36964.00 38170.49 570.01 o 2 10 1 14074.42 14210.35 276.86 o 4 10 1 7824.11 8366.09 193.34 o 6 10 1 15241.98 15389.81 438.68 o 8 10 1 4756.41 4832.03 199.84 o 10 10 1 3554.97 3984.12 206.97 o 12 10 1 6134.94 6192.01 311.36 o 14 10 1 6985.16 7177.55 351.91 o 16 10 1 4083.65 3856.96 323.66 o -15 11 1 8899.62 8801.65 475.34 o -13 11 1 1178.05 760.75 155.60 o -11 11 1 3458.94 3905.92 249.13 o -9 11 1 105.34 22.22 84.84 o -7 11 1 9273.84 9177.91 309.23 o -5 11 1 5.02 -4.34 45.79 o -3 11 1 9989.47 10221.80 211.41 o -1 11 1 3862.28 3667.25 93.49 o 1 11 1 9173.18 9264.01 228.93 o 3 11 1 864.82 689.12 79.51 o 5 11 1 5517.72 5408.46 211.68 o 7 11 1 340.46 283.32 52.52 o 9 11 1 5569.49 5617.57 285.51 o 11 11 1 2.62 31.86 131.09 o 13 11 1 5935.18 6334.70 389.88 o 15 11 1 146.26 206.96 211.62 o -14 12 1 2214.31 2278.29 227.42 o -12 12 1 6909.30 7248.38 356.71 o -10 12 1 2847.89 2823.85 203.56 o -8 12 1 5791.16 5969.15 295.66 o -6 12 1 12869.80 12990.94 401.58 o -4 12 1 245.59 333.44 76.85 o -2 12 1 3717.02 3850.31 148.62 o 0 12 1 10401.43 10669.59 357.01 o 2 12 1 3349.47 3347.42 295.68 o 4 12 1 11563.29 11990.34 383.77 o 6 12 1 4641.95 4665.26 226.46 o 8 12 1 3553.71 3241.51 217.89 o 10 12 1 9744.31 9636.91 519.48 o 12 12 1 3772.72 3470.88 267.05 o -11 13 1 2965.94 2720.44 230.70 o -9 13 1 229.31 178.96 102.02 o -7 13 1 2439.86 2403.77 177.20 o -5 13 1 12.83 -55.50 80.76 o -3 13 1 4545.77 4684.60 182.66 o -1 13 1 97.89 53.24 82.34 o 1 13 1 5502.95 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