#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:32:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180788 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011978.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_2011978_Fobs loop_ _publ_author_name 'Moustiakimov, Marat' 'Kritikos, Mikael' 'Westin, Gunnar' _publ_section_title ; Nd[Al(^i^PrO)~4~]~3~, a novel tetranuclear alkoxide forming merohedrally twinned crystals ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 515 _journal_page_last 516 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.221 _cell_angle_gamma 90.000 _cell_length_a 13.1476 _cell_length_b 22.6558 _cell_length_c 16.9355 _exptl_crystal_F_000 1980.00 _reflns_d_resolution_high .8084 _cod_data_source_file jz1432Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nd[Al(OiPr)4]3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.01 _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' 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 -27 0 1731.15 1791.42 283.89 o 2 -27 0 194.52 232.46 239.42 o 3 -27 0 3218.27 3077.98 228.30 o 1 -26 0 2023.15 2007.46 230.79 o 2 -26 0 224.90 177.08 214.83 o 3 -26 0 613.45 674.90 193.88 o 4 -26 0 720.33 762.73 208.70 o 5 -26 0 1547.20 1630.82 213.02 o 1 -25 0 346.06 370.05 240.70 o 2 -25 0 5062.51 5265.02 248.42 o 3 -25 0 834.36 928.24 192.06 o 4 -25 0 289.19 358.71 150.38 o 5 -25 0 482.31 651.15 159.69 o 6 -25 0 1619.09 1784.69 178.90 o 0 -24 0 8388.13 8261.01 352.05 o 1 -24 0 98.35 138.58 216.95 o 2 -24 0 9.60 197.96 188.58 o 3 -24 0 1018.53 1062.13 195.39 o 4 -24 0 2702.23 2851.58 199.78 o 5 -24 0 469.79 454.85 185.18 o 6 -24 0 995.91 839.58 157.95 o 7 -24 0 644.87 714.46 173.60 o 1 -23 0 1098.71 1288.76 230.11 o 2 -23 0 3767.53 4032.85 248.72 o 3 -23 0 4764.50 4839.22 226.03 o 4 -23 0 1630.09 1610.32 197.05 o 5 -23 0 396.69 422.40 187.37 o 6 -23 0 1700.53 1614.18 162.48 o 7 -23 0 1054.07 1231.57 184.57 o 8 -23 0 921.08 881.34 172.24 o 0 -22 0 1204.77 1141.93 204.01 o 1 -22 0 4084.63 4218.48 205.90 o 2 -22 0 651.16 697.60 176.48 o 3 -22 0 1802.08 1701.25 191.53 o 4 -22 0 310.66 315.97 160.74 o 5 -22 0 5926.02 6403.93 192.82 o 6 -22 0 407.45 277.31 155.30 o 7 -22 0 229.33 138.35 184.72 o 8 -22 0 1606.35 1460.77 153.86 o 9 -22 0 1847.28 1774.93 176.18 o 1 -21 0 2711.74 2848.63 195.47 o 2 -21 0 332.14 332.84 173.38 o 3 -21 0 8955.77 9479.04 224.82 o 4 -21 0 542.93 664.84 171.79 o 5 -21 0 1261.61 1281.65 169.97 o 6 -21 0 792.97 942.53 159.23 o 7 -21 0 5385.19 5350.96 180.03 o 8 -21 0 885.48 830.88 153.48 o 9 -21 0 120.55 .23 146.75 o 10 -21 0 1931.37 1686.12 175.27 o 0 -20 0 5534.40 5544.23 255.98 o 1 -20 0 5038.82 5228.14 189.00 o 2 -20 0 395.32 545.10 187.22 o 3 -20 0 857.21 775.74 182.83 o 4 -20 0 1396.77 1386.64 179.43 o 5 -20 0 4963.52 5103.37 167.40 o 6 -20 0 1966.40 2164.72 161.20 o 7 -20 0 809.90 787.54 162.11 o 8 -20 0 3032.27 3084.03 168.54 o 9 -20 0 1776.56 1801.40 157.64 o 10 -20 0 939.00 983.83 156.66 o 11 -20 0 721.27 676.64 165.36 o 1 -19 0 957.87 991.37 163.01 o 2 -19 0 14080.17 14342.01 261.35 o 3 -19 0 1814.00 1945.35 160.82 o 4 -19 0 467.11 659.77 149.40 o 5 -19 0 2268.44 2205.04 154.16 o 6 -19 0 6990.99 6978.90 177.16 o 7 -19 0 519.19 605.61 151.52 o 8 -19 0 1407.32 1505.63 162.11 o 9 -19 0 2925.77 3240.01 164.38 o 10 -19 0 1114.05 1180.21 155.53 o 11 -19 0 681.16 639.65 169.75 o 0 -18 0 17986.71 18723.05 340.40 o 1 -18 0 493.75 499.42 160.46 o 2 -18 0 1329.83 1437.55 169.52 o 3 -18 0 65.27 138.51 155.90 o 4 -18 0 5559.45 5805.88 179.05 o 5 -18 0 115.95 -15.58 149.25 o 6 -18 0 3114.86 3074.73 161.43 o 7 -18 0 4861.18 5080.75 164.68 o 8 -18 0 4026.27 4276.35 166.04 o 9 -18 0 87.81 175.27 154.09 o 10 -18 0 2184.79 2200.13 160.59 o 11 -18 0 1618.77 1917.29 155.98 o 12 -18 0 11.59 177.46 164.83 o 1 -17 0 4155.30 3984.33 178.81 o 2 -17 0 10020.85 10325.20 242.82 o 3 -17 0 4616.77 4817.89 211.73 o 4 -17 0 1620.16 1457.37 161.96 o 5 -17 0 2894.51 3321.26 166.49 o 6 -17 0 5543.91 5867.61 173.15 o 7 -17 0 1624.32 1612.59 153.26 o 8 -17 0 2768.09 2688.03 153.79 o 9 -17 0 2117.82 2118.13 168.23 o 10 -17 0 2441.69 2656.72 164.07 o 11 -17 0 1948.24 2153.88 136.93 o 12 -17 0 951.09 1050.52 146.88 o 0 -16 0 3313.54 3296.75 243.95 o 1 -16 0 3602.69 3626.95 179.29 o 2 -16 0 137.68 67.40 198.19 o 3 -16 0 178.41 237.52 200.46 o 4 -16 0 947.95 1008.27 160.97 o 5 -16 0 7811.25 8185.21 187.98 o 6 -16 0 628.06 631.33 153.48 o 7 -16 0 826.61 805.16 185.48 o 8 -16 0 6932.39 7223.92 172.70 o 9 -16 0 5614.20 5513.97 161.58 o 10 -16 0 3200.22 3572.70 152.05 o 11 -16 0 658.69 789.80 131.20 o 12 -16 0 1712.77 1519.64 129.77 o 13 -16 0 284.42 467.64 160.22 o 1 -15 0 5100.73 5088.57 168.20 o 2 -15 0 3186.58 3348.79 171.34 o 3 -15 0 15878.75 16411.04 235.10 o 4 -15 0 2741.87 2805.66 172.55 o 5 -15 0 821.67 690.18 161.05 o 6 -15 0 791.70 1027.94 155.15 o 7 -15 0 5580.81 5726.23 172.09 o 8 -15 0 1278.17 1310.54 152.58 o 9 -15 0 366.40 214.78 124.56 o 10 -15 0 3323.64 3509.33 141.94 o 11 -15 0 3258.40 3476.69 141.96 o 12 -15 0 1149.32 1253.55 126.42 o 13 -15 0 143.86 293.73 162.79 o 0 -14 0 220.03 259.39 165.36 o 1 -14 0 9314.50 9322.02 189.05 o 2 -14 0 8307.10 8329.77 195.24 o 3 -14 0 311.66 324.82 141.15 o 4 -14 0 5233.75 5253.90 187.52 o 5 -14 0 6794.06 6815.51 187.60 o 6 -14 0 1884.95 1831.81 160.67 o 7 -14 0 908.75 853.20 153.10 o 8 -14 0 2364.45 2789.77 136.66 o 9 -14 0 4969.43 4885.25 112.91 o 10 -14 0 1829.14 1807.13 119.31 o 11 -14 0 1917.91 2043.31 127.56 o 12 -14 0 1970.94 1988.17 156.13 o 13 -14 0 605.65 539.42 157.72 o 1 -13 0 834.95 872.40 125.43 o 2 -13 0 20700.20 20857.74 275.57 o 3 -13 0 2658.22 2528.65 150.76 o 4 -13 0 4613.30 4397.60 170.12 o 7 -13 0 2582.20 2762.67 143.56 o 8 -13 0 1772.77 1789.63 129.40 o 9 -13 0 2456.78 2744.24 153.33 o 10 -13 0 1116.72 1196.62 142.67 o 11 -13 0 797.16 962.65 155.53 o 12 -13 0 1998.68 1914.04 158.70 o 13 -13 0 2248.08 2041.95 156.51 o 14 -13 0 1007.92 1131.49 168.23 o 0 -12 0 25687.26 24411.08 362.19 o 1 -12 0 4784.45 4772.98 171.31 o 2 -12 0 4996.16 4970.61 212.64 o 3 -12 0 801.06 785.49 145.99 o 4 -12 0 22985.04 23264.15 237.30 o 6 -12 0 3910.71 4056.07 346.15 o 7 -12 0 5727.59 5955.01 156.74 o 8 -12 0 6661.33 6908.79 147.29 o 9 -12 0 15.53 8.09 145.46 o 10 -12 0 6281.83 6208.24 128.75 o 11 -12 0 1802.03 2183.33 140.62 o 12 -12 0 404.16 386.39 150.84 o 13 -12 0 1821.42 1884.08 157.79 o 14 -12 0 817.62 993.29 118.54 o 1 -11 0 8136.44 7812.81 192.74 o 2 -11 0 17865.81 17700.86 265.59 o 3 -11 0 11094.63 10915.68 202.12 o 4 -11 0 2571.68 2573.58 153.26 o 5 -11 0 1856.79 1734.37 169.90 o 6 -11 0 4122.31 3971.20 256.13 o 7 -11 0 10487.12 10644.12 196.00 o 8 -11 0 1763.68 1917.29 127.48 o 9 -11 0 6788.63 7285.11 176.25 o 10 -11 0 2239.57 2188.02 151.59 o 11 -11 0 3094.63 3164.67 152.12 o 12 -11 0 2562.58 2394.91 160.90 o 13 -11 0 2325.02 2549.45 157.72 o 14 -11 0 1418.92 1462.82 163.47 o 0 -10 0 17240.23 17146.38 332.00 o 1 -10 0 11812.54 11528.71 236.47 o 2 -10 0 7090.12 6944.33 217.48 o 3 -10 0 8627.00 8462.22 217.33 o 4 -10 0 9829.78 9912.18 191.08 o 5 -10 0 13942.43 13806.59 170.86 o 6 -10 0 1284.68 1259.94 115.23 o 9 -10 0 6114.58 6549.70 176.18 o 10 -10 0 2259.82 2117.67 153.79 o 11 -10 0 437.45 432.80 110.07 o 12 -10 0 4608.94 4963.96 170.81 o 13 -10 0 1273.10 1448.90 151.67 o 14 -10 0 331.82 231.94 113.83 o 1 -9 0 19346.97 18295.28 281.17 o 2 -9 0 659.48 713.63 182.68 o 3 -9 0 12702.58 12285.91 210.59 o 4 -9 0 8341.34 8407.15 411.81 o 5 -9 0 821.75 898.17 127.95 o 6 -9 0 2740.83 2629.19 115.56 o 9 -9 0 209.64 160.37 153.94 o 10 -9 0 6511.29 6499.09 168.39 o 11 -9 0 5283.02 5382.45 141.83 o 12 -9 0 1747.35 1992.56 162.11 o 13 -9 0 609.76 587.23 150.91 o 14 -9 0 3301.17 3468.01 160.44 o 15 -9 0 601.14 148.49 163.85 o 0 -8 0 20692.54 22968.23 402.35 o 1 -8 0 28831.17 30624.91 374.44 o 2 -8 0 1834.48 1774.32 171.41 o 3 -8 0 8604.41 8476.06 192.59 o 4 -8 0 936.42 987.31 124.00 o 5 -8 0 24407.16 23211.73 207.19 o 6 -8 0 3793.42 3540.71 118.72 o 7 -8 0 4362.59 4408.78 119.04 o 10 -8 0 976.44 887.01 153.10 o 11 -8 0 2552.69 2488.07 110.24 o 12 -8 0 5389.86 5640.45 118.41 o 13 -8 0 1126.44 1220.45 153.71 o 14 -8 0 465.95 508.71 146.15 o 15 -8 0 557.44 522.93 166.65 o 1 -7 0 6798.01 7196.00 288.06 o 3 -7 0 2639.51 2270.13 153.51 o 4 -7 0 3024.15 2986.26 162.45 o 5 -7 0 1653.60 1631.81 147.58 o 6 -7 0 8376.54 8637.74 138.41 o 7 -7 0 1740.35 1615.36 100.33 o 10 -7 0 3947.57 3984.58 166.42 o 11 -7 0 658.98 657.40 104.21 o 12 -7 0 2424.70 2412.39 108.37 o 13 -7 0 2507.28 2873.74 165.43 o 14 -7 0 662.10 818.50 136.69 o 15 -7 0 1283.95 1381.42 167.48 o 3 -6 0 11587.63 11453.67 243.58 o 4 -6 0 24866.49 24190.57 252.73 o 5 -6 0 1881.08 1707.23 151.97 o 6 -6 0 6276.34 6502.95 220.54 o 7 -6 0 3723.86 3547.79 115.54 o 10 -6 0 7999.11 8263.28 178.60 o 11 -6 0 5963.84 6116.48 165.81 o 12 -6 0 1232.61 1272.83 149.44 o 13 -6 0 3217.53 3044.02 168.91 o 14 -6 0 625.94 667.41 145.81 o 15 -6 0 1468.39 1689.98 119.73 o 2 -5 0 4673.34 4893.76 221.26 o 5 -5 0 7090.87 6775.65 181.32 o 6 -5 0 8838.97 8261.47 314.68 o 7 -5 0 3830.27 3648.44 107.92 o 8 -5 0 5760.92 5879.72 115.63 o 11 -5 0 3128.17 3366.72 159.08 o 12 -5 0 1790.39 1808.68 105.33 o 13 -5 0 3404.63 3537.07 171.11 o 14 -5 0 1268.91 1301.50 111.98 o 15 -5 0 1059.78 1231.52 113.66 o 5 -4 0 22516.68 21805.32 201.97 o 6 -4 0 8510.35 8325.91 286.28 o 7 -4 0 3831.81 3808.81 150.53 o 8 -4 0 3096.31 3375.18 105.28 o 11 -4 0 1014.78 1069.16 149.55 o 12 -4 0 3017.60 3168.19 110.62 o 14 -4 0 505.69 428.71 120.10 o 15 -4 0 673.17 715.12 104.42 o 6 -3 0 5096.62 4987.63 164.79 o 7 -3 0 19927.03 19680.28 600.01 o 8 -3 0 1625.60 1728.80 99.67 o 11 -3 0 2488.34 2491.66 158.02 o 12 -3 0 1706.08 1712.32 105.78 o 13 -3 0 1639.10 1699.28 163.09 o 14 -3 0 5866.86 6228.34 173.53 o 15 -3 0 209.69 176.77 105.75 o 7 -2 0 3701.42 3727.31 112.64 o 8 -2 0 4987.17 4862.68 184.88 o 11 -2 0 3091.46 3207.34 160.29 o 12 -2 0 3699.53 3971.90 113.64 o 13 -2 0 3032.06 3039.35 125.66 o 14 -2 0 470.12 652.50 109.47 o 15 -2 0 604.50 521.67 104.61 o 16 -2 0 3085.07 3263.53 129.97 o 7 -1 0 4698.46 4735.53 113.09 o 8 -1 0 14369.61 14175.37 150.65 o 11 -1 0 3055.05 3193.19 160.37 o 12 -1 0 665.48 778.36 102.81 o 13 -1 0 5179.82 5742.49 166.19 o 14 -1 0 1593.58 1842.02 213.54 o 15 -1 0 740.70 730.56 166.65 o 16 -1 0 407.49 421.72 169.14 o 6 0 0 1984.96 1740.18 105.84 o 7 0 0 538.97 398.27 139.56 o 8 0 0 13543.97 13593.35 140.42 o 11 0 0 4215.72 4456.23 167.78 o 12 0 0 432.98 462.84 100.77 o 13 0 0 1492.74 1088.22 149.02 o 14 0 0 2106.43 2231.09 114.12 o 15 0 0 1857.74 1917.30 143.69 o 16 0 0 819.42 710.24 119.45 o 6 1 0 6257.57 6159.14 173.23 o 7 1 0 4873.90 4899.13 164.07 o 8 1 0 14066.62 14036.43 139.87 o 12 1 0 693.84 701.66 111.67 o 13 1 0 5177.95 5628.07 149.21 o 14 1 0 1562.96 1844.55 112.50 o 15 1 0 744.74 780.68 105.21 o 16 1 0 432.12 278.52 117.82 o 2 2 0 483.52 430.42 163.54 o 6 2 0 1345.31 1442.77 148.64 o 7 2 0 3635.26 3580.79 160.52 o 8 2 0 5077.15 5079.05 113.96 o 12 2 0 3578.07 3841.99 111.23 o 13 2 0 3001.64 3174.81 164.91 o 14 2 0 459.22 419.41 120.85 o 15 2 0 550.72 555.72 104.87 o 16 2 0 3144.56 2982.07 186.84 o 1 3 0 2141.90 1947.47 188.66 o 2 3 0 7857.75 7300.02 307.50 o 3 3 0 5670.48 5385.90 231.78 o 4 3 0 4554.05 4844.82 204.32 o 5 3 0 3937.53 3815.90 123.45 o 6 3 0 5107.34 5074.62 167.86 o 7 3 0 19584.92 19592.28 219.60 o 8 3 0 1608.10 1669.21 108.86 o 11 3 0 2475.75 2464.58 118.54 o 12 3 0 1735.71 1693.09 105.13 o 13 3 0 1617.80 1894.14 159.23 o 14 3 0 5833.20 6099.59 127.06 o 15 3 0 190.05 211.25 102.59 o 16 3 0 502.58 279.73 171.79 o 2 4 0 8499.03 9050.89 378.83 o 3 4 0 300.81 400.92 223.68 o 4 4 0 13776.73 13637.60 263.77 o 5 4 0 22741.02 21802.85 272.93 o 6 4 0 8486.00 8537.43 133.21 o 7 4 0 4019.76 3503.79 124.89 o 8 4 0 3107.05 3193.15 174.70 o 11 4 0 1013.73 1111.15 154.09 o 12 4 0 3026.06 3153.25 121.45 o 13 4 0 2503.71 2843.26 169.67 o 14 4 0 511.60 440.10 108.63 o 15 4 0 670.20 526.16 116.68 o 2 5 0 4765.08 5267.52 427.01 o 3 5 0 23298.06 25298.76 357.61 o 4 5 0 4646.61 4226.95 225.35 o 5 5 0 6978.91 6649.40 193.35 o 6 5 0 8942.28 8614.02 133.22 o 7 5 0 3913.91 3689.87 154.32 o 8 5 0 5984.38 6085.67 115.87 o 11 5 0 3204.09 3511.35 163.17 o 12 5 0 1774.59 1725.53 152.12 o 13 5 0 3378.10 3985.34 171.71 o 14 5 0 1334.46 1361.23 158.17 o 15 5 0 1093.74 1234.98 155.98 o 3 6 0 11514.01 11474.94 196.48 o 4 6 0 24750.11 24700.42 375.65 o 5 6 0 1906.64 1845.11 117.57 o 6 6 0 6229.65 6345.64 124.20 o 7 6 0 3602.67 3437.01 106.51 o 11 6 0 5680.44 5813.37 171.49 o 12 6 0 1189.14 1166.37 148.41 o 13 6 0 3247.97 3716.05 173.08 o 14 6 0 642.21 587.00 156.58 o 15 6 0 1498.33 1583.92 167.63 o 3 7 0 2616.83 2360.22 147.06 o 4 7 0 2959.00 3079.19 109.17 o 5 7 0 1641.49 1613.06 115.30 o 6 7 0 8229.99 8423.99 137.73 o 7 7 0 1811.39 1754.73 140.09 o 10 7 0 3909.19 4123.24 166.72 o 11 7 0 609.10 422.48 148.19 o 12 7 0 2513.53 2602.40 151.74 o 13 7 0 2490.69 3019.89 171.41 o 14 7 0 692.57 824.30 154.39 o 15 7 0 1312.40 1287.09 173.30 o 0 8 0 20953.25 22321.09 379.59 o 1 8 0 28697.77 30812.20 633.68 o 3 8 0 8603.87 8322.58 192.97 o 4 8 0 1119.01 1102.92 125.19 o 5 8 0 24264.63 23625.29 794.00 o 6 8 0 3681.00 3288.73 118.18 o 7 8 0 4341.15 4289.66 152.05 o 10 8 0 1032.28 941.40 155.15 o 11 8 0 2436.57 2622.07 152.35 o 12 8 0 5202.94 5180.98 127.23 o 13 8 0 1127.96 1021.43 116.04 o 14 8 0 472.47 508.18 108.32 o 15 8 0 527.04 731.26 120.28 o 1 9 0 19550.70 18409.60 257.99 o 2 9 0 639.57 694.04 147.05 o 3 9 0 12799.82 12216.17 210.59 o 4 9 0 8088.36 8216.28 227.01 o 5 9 0 826.61 826.97 149.70 o 6 9 0 2763.80 2669.01 131.81 o 7 9 0 11477.67 11805.42 253.26 o 8 9 0 3463.90 3649.18 177.69 o 10 9 0 6792.78 6805.09 125.80 o 11 9 0 5311.36 5433.79 165.81 o 12 9 0 1795.35 1727.57 158.78 o 13 9 0 637.49 666.66 158.25 o 14 9 0 3315.29 3183.73 168.31 o 15 9 0 622.71 412.41 171.03 o 0 10 0 16970.87 16700.84 308.25 o 1 10 0 11823.97 11381.74 198.90 o 2 10 0 7208.66 6988.66 189.64 o 3 10 0 8668.20 8431.21 190.40 o 4 10 0 9910.90 9827.76 189.79 o 5 10 0 14052.11 13945.18 172.55 o 6 10 0 1191.86 1145.47 112.78 o 7 10 0 2351.85 2527.74 210.07 o 8 10 0 4522.76 4893.08 216.80 o 9 10 0 6141.89 6454.15 137.88 o 10 10 0 2329.94 2262.10 110.70 o 11 10 0 426.77 354.17 144.71 o 12 10 0 4538.64 4637.25 177.61 o 13 10 0 1243.97 1315.16 159.16 o 14 10 0 317.94 207.87 149.17 o 15 10 0 191.07 -93.88 169.22 o 1 11 0 8001.28 7127.08 188.97 o 2 11 0 18075.27 17795.34 263.70 o 3 11 0 11135.69 10813.11 196.75 o 4 11 0 2388.69 2506.79 153.26 o 5 11 0 1846.25 1976.30 130.45 o 6 11 0 4037.52 3978.91 279.05 o 7 11 0 10219.57 10142.29 286.39 o 8 11 0 1733.22 1853.52 198.64 o 9 11 0 6940.57 6730.44 183.10 o 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