#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019033.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_2019033_Fobs loop_ _publ_author_name 'Savchenkov, Anton V.' 'Vologzhanina, Anna V.' 'Serezhkina, Larisa B.' 'Pushkin, Denis V.' 'Serezhkin, Viktor N.' _publ_section_title ; The first uranyl complexes with valerate ions ; _journal_coeditor_code FA3320 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 721 _journal_page_last 726 _journal_volume 69 _journal_year 2013 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.885 _cell_angle_gamma 90.000 _cell_length_a 7.7820 _cell_length_b 10.8017 _cell_length_c 9.5117 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file fa3320Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2m in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.07 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 13627.47 13275.20 502.69 o 4 0 0 22904.50 22743.40 870.59 o 6 0 0 8595.08 9152.63 422.55 o 8 0 0 6073.05 6726.05 366.47 o 10 0 0 4823.33 4695.30 555.68 o 1 1 0 19175.99 19511.10 543.40 o 3 1 0 19454.46 19489.54 522.61 o 5 1 0 14989.75 15071.25 436.18 o 7 1 0 9557.10 9521.97 318.06 o 9 1 0 4760.79 5128.22 350.75 o 0 2 0 39805.94 42228.74 1532.92 o 2 2 0 14283.90 15048.11 629.08 o 4 2 0 11025.72 10949.76 572.12 o 6 2 0 6803.07 6907.52 242.60 o 8 2 0 5407.07 5824.83 237.41 o 10 2 0 3361.69 3394.38 344.04 o 1 3 0 17448.70 18163.54 537.08 o 3 3 0 16103.29 16323.51 920.82 o 5 3 0 9741.90 10009.00 341.51 o 7 3 0 8571.63 8314.85 610.39 o 9 3 0 4219.18 4080.47 282.43 o 0 4 0 22552.13 24458.60 905.54 o 2 4 0 32492.92 34734.98 1039.63 o 4 4 0 10683.08 9985.78 336.99 o 6 4 0 10916.43 11179.15 356.97 o 8 4 0 5489.67 5735.20 257.08 o 10 4 0 3035.88 3570.08 591.73 o 1 5 0 21682.22 23356.29 1036.41 o 3 5 0 14355.54 14760.52 417.76 o 5 5 0 11476.41 11784.22 363.53 o 7 5 0 8190.63 8096.25 292.78 o 9 5 0 3952.40 4604.83 535.48 o 0 6 0 10627.07 10680.96 433.00 o 2 6 0 17656.39 18440.69 606.22 o 4 6 0 6299.76 6354.60 218.99 o 6 6 0 7333.84 7646.74 285.92 o 8 6 0 4419.76 4208.58 256.53 o 1 7 0 8577.79 9367.50 495.10 o 3 7 0 9831.30 9978.14 354.88 o 5 7 0 6813.40 6791.06 282.66 o 7 7 0 6012.86 5515.78 296.82 o 9 7 0 3050.84 3311.31 620.28 o 0 8 0 18094.42 18010.41 1034.67 o 2 8 0 10260.19 12976.18 547.43 o 4 8 0 8440.85 8580.60 331.25 o 6 8 0 4977.04 4814.91 241.21 o 8 8 0 4393.12 4354.29 623.75 o 1 9 0 9133.60 9545.20 342.91 o 3 9 0 9975.25 10463.51 384.59 o 5 9 0 8260.43 8594.04 350.42 o 7 9 0 5584.93 5581.39 313.65 o 0 10 0 17294.80 16358.64 924.84 o 2 10 0 4684.81 5461.86 473.55 o 4 10 0 7493.22 7343.40 314.13 o 6 10 0 3787.57 3583.83 259.18 o 1 11 0 4941.13 4537.96 273.49 o 3 11 0 5374.47 5383.30 314.57 o 5 11 0 4512.92 4598.22 249.14 o 7 11 0 3564.65 3792.23 284.47 o 0 12 0 6797.37 5776.48 466.97 o 2 12 0 4980.95 5291.68 559.59 o 4 12 0 4748.09 4948.26 324.84 o 6 12 0 3255.69 3212.65 358.02 o 1 13 0 5429.68 4935.76 314.25 o 3 13 0 5384.98 5788.46 355.76 o 5 13 0 3877.64 4258.42 451.13 o 0 14 0 3908.28 3105.15 590.13 o 2 14 0 5495.60 5119.57 601.21 o 4 14 0 3160.55 3399.55 302.90 o 1 15 0 3101.93 3168.30 282.99 o -10 0 1 3247.67 3255.11 499.20 o -8 0 1 7674.85 8221.99 415.95 o -6 0 1 8737.57 8813.89 405.16 o -4 0 1 28073.29 27690.95 1039.57 o -2 0 1 37853.48 36635.41 1330.98 o 0 0 1 42877.40 43738.89 1378.33 o 2 0 1 16841.89 15689.00 593.15 o 4 0 1 15258.14 14997.35 601.70 o 6 0 1 11688.64 12130.27 529.66 o 8 0 1 6277.44 7887.42 528.78 o 10 0 1 4673.50 4782.55 579.11 o -9 1 1 4991.62 5190.90 279.60 o -7 1 1 10051.17 9706.33 319.50 o -5 1 1 5750.99 5714.39 400.83 o -3 1 1 21244.09 21159.07 563.29 o 1 1 1 29535.22 28537.94 1001.02 o 3 1 1 25886.68 25476.85 725.52 o 5 1 1 13428.26 13639.94 630.41 o 7 1 1 8209.03 8457.99 295.64 o 9 1 1 3760.54 3847.97 255.43 o -10 2 1 3173.07 3706.63 351.36 o -8 2 1 5105.89 5716.65 353.89 o -6 2 1 7693.71 7812.09 262.41 o -4 2 1 12505.87 12498.72 402.24 o -2 2 1 11967.09 12399.19 588.10 o 0 2 1 29903.50 30923.65 791.56 o 2 2 1 8047.74 8287.72 291.36 o 4 2 1 9854.30 9706.26 490.72 o 6 2 1 8390.01 8781.38 292.89 o 8 2 1 5093.86 5613.29 300.25 o 10 2 1 3942.84 4062.26 371.17 o -9 3 1 4966.04 5017.82 245.67 o -7 3 1 5550.65 5386.26 331.72 o -5 3 1 8717.43 8648.20 325.29 o -3 3 1 13166.07 13286.09 372.79 o 1 3 1 18782.81 17958.09 532.90 o 3 3 1 12604.48 12363.91 351.98 o 5 3 1 13745.34 14048.18 417.20 o 7 3 1 7739.63 6682.48 446.78 o 9 3 1 3189.36 3581.86 295.77 o -10 4 1 3705.40 3598.28 418.37 o -8 4 1 5723.17 5811.49 285.81 o -6 4 1 12362.17 12273.72 381.62 o -4 4 1 8398.33 8151.66 300.13 o -2 4 1 32968.60 34755.99 900.16 o 0 4 1 25431.35 25174.96 658.68 o 2 4 1 22673.04 23107.00 615.28 o 4 4 1 13685.64 13256.76 483.40 o 6 4 1 6489.61 6851.18 308.48 o 8 4 1 6789.64 7645.99 326.28 o -9 5 1 5276.31 5062.94 297.48 o -7 5 1 5626.60 5770.70 388.73 o -5 5 1 10699.58 10658.74 442.52 o -3 5 1 14851.24 15802.36 443.43 o -1 5 1 20533.73 22570.30 677.92 o 1 5 1 14177.31 14377.06 527.45 o 3 5 1 14766.82 15425.38 850.34 o 5 5 1 12865.69 13382.48 406.41 o 7 5 1 7806.00 7847.80 301.70 o 9 5 1 3334.39 3661.70 297.06 o -8 6 1 4064.91 4198.62 254.90 o -6 6 1 8622.24 9053.61 547.20 o -4 6 1 5550.91 5343.63 188.89 o -2 6 1 16924.37 17903.39 1019.35 o 0 6 1 11219.64 11092.56 317.52 o 2 6 1 11494.64 12011.73 349.76 o 4 6 1 8816.40 8864.52 428.42 o 6 6 1 4844.50 5076.34 289.48 o 8 6 1 5419.79 5637.94 359.78 o -9 7 1 3746.24 3752.38 372.12 o -7 7 1 4351.46 4051.25 250.63 o -5 7 1 6106.62 6248.05 440.32 o -3 7 1 7522.99 8173.94 515.42 o -1 7 1 9113.05 9462.58 326.77 o 1 7 1 10840.63 10979.39 368.42 o 3 7 1 8336.19 8692.41 689.53 o 5 7 1 8350.65 8531.24 406.72 o 7 7 1 5294.33 5156.31 293.68 o 9 7 1 2551.61 2682.25 611.25 o -8 8 1 3942.52 3947.99 270.31 o -6 8 1 6363.52 6542.86 323.75 o -4 8 1 9820.16 10172.42 494.13 o -2 8 1 9812.28 11120.32 766.96 o 0 8 1 13794.08 13983.43 547.02 o 2 8 1 8160.89 8974.97 327.47 o 4 8 1 7489.81 7310.45 298.74 o 6 8 1 6086.84 6213.87 286.29 o 8 8 1 4067.33 4072.21 320.28 o -7 9 1 6238.97 6387.44 340.03 o -5 9 1 4790.81 4857.24 238.81 o -3 9 1 10178.59 11128.63 816.42 o -1 9 1 9359.16 9364.61 342.57 o 1 9 1 11334.74 10852.83 378.80 o 3 9 1 10915.98 11064.47 403.78 o 5 9 1 6937.10 6854.05 300.09 o 7 9 1 4939.56 4818.92 334.82 o -8 10 1 3749.66 3695.55 283.53 o -6 10 1 4102.99 4193.73 297.03 o -4 10 1 8325.44 8748.70 356.38 o -2 10 1 6511.98 6457.97 489.26 o 0 10 1 9281.67 8756.12 403.18 o 2 10 1 5799.84 5960.00 314.56 o 4 10 1 5632.50 5696.16 318.23 o 6 10 1 4560.09 4552.59 250.51 o -7 11 1 3566.79 3683.97 278.51 o -5 11 1 2946.01 3150.38 244.16 o -3 11 1 5812.38 6158.88 631.37 o -1 11 1 4791.94 4461.61 269.72 o 1 11 1 5488.30 5655.13 408.45 o 3 11 1 5726.81 5783.53 330.34 o 5 11 1 4560.98 4465.21 300.84 o 7 11 1 3305.21 3586.67 318.73 o -6 12 1 3664.41 3903.35 364.96 o -4 12 1 4862.07 5067.29 323.76 o -2 12 1 4245.34 4519.30 497.34 o 0 12 1 6999.49 6621.97 360.58 o 2 12 1 4756.63 4904.41 308.13 o 4 12 1 4065.80 4102.49 311.90 o 6 12 1 3156.12 3070.80 425.56 o -5 13 1 4329.78 4079.05 389.80 o -3 13 1 5259.62 5197.91 336.73 o -1 13 1 5336.44 4805.08 310.48 o 1 13 1 5243.57 5402.79 334.89 o 3 13 1 4512.85 4747.19 322.90 o 5 13 1 4641.62 4671.85 342.03 o -4 14 1 2836.43 3141.38 376.13 o -2 14 1 5170.34 4959.89 862.18 o 0 14 1 4392.86 3609.14 282.66 o 2 14 1 4864.44 4670.85 344.94 o -1 15 1 3150.56 2746.49 284.92 o 1 15 1 2861.15 2788.81 293.99 o -10 0 2 4462.67 4722.72 395.18 o -8 0 2 9114.51 9924.53 583.42 o -6 0 2 9571.66 9400.40 424.09 o -4 0 2 27806.91 27654.18 1046.52 o -2 0 2 6694.58 6272.29 258.33 o 0 0 2 33560.44 35953.28 1312.95 o 2 0 2 17641.52 16040.54 616.78 o 4 0 2 17394.29 16740.43 666.79 o 6 0 2 11340.92 11267.20 503.89 o 8 0 2 4502.02 5225.60 426.97 o 10 0 2 4188.63 3972.91 544.66 o -9 1 2 4948.14 5279.26 281.63 o -7 1 2 5713.42 5692.33 464.71 o -5 1 2 7597.41 7282.34 235.06 o -3 1 2 21200.42 22404.63 597.51 o -1 1 2 31895.72 32000.51 822.21 o 3 1 2 11163.42 11616.65 411.34 o 5 1 2 12042.62 12415.20 472.58 o 7 1 2 5266.54 5403.81 288.21 o 9 1 2 4415.27 4615.33 301.44 o -10 2 2 3494.96 4076.79 271.63 o -8 2 2 6146.59 6334.12 302.81 o -6 2 2 7708.51 7616.30 254.42 o -4 2 2 10346.15 9742.00 289.29 o -2 2 2 11713.73 11292.31 299.20 o 0 2 2 6837.18 7081.48 225.06 o 2 2 2 8535.14 8777.31 453.73 o 4 2 2 12242.95 12057.45 396.13 o 6 2 2 7057.22 7084.23 251.82 o 8 2 2 5173.47 5726.05 314.76 o -9 3 2 4923.75 4828.02 271.17 o -7 3 2 5443.54 5239.73 256.69 o -5 3 2 6723.62 6541.40 398.64 o -3 3 2 14053.03 14614.26 442.83 o -1 3 2 16730.47 17037.34 458.24 o 1 3 2 15137.36 14441.16 888.40 o 3 3 2 13719.63 13487.09 429.29 o 5 3 2 9357.05 9543.80 307.69 o 7 3 2 5331.91 5285.48 422.64 o 9 3 2 3001.22 3226.90 265.38 o -10 4 2 4534.59 4712.11 282.38 o -8 4 2 5112.58 5289.69 244.20 o -6 4 2 12472.33 12225.52 378.91 o -4 4 2 9880.87 9615.28 293.77 o -2 4 2 26757.50 27265.70 723.16 o 0 4 2 12748.76 12622.71 387.55 o 2 4 2 14021.41 13643.60 384.26 o 4 4 2 12531.60 12257.47 368.43 o 6 4 2 7082.68 7286.62 264.11 o 8 4 2 6572.18 7306.45 372.04 o -9 5 2 5888.48 5833.52 319.86 o -7 5 2 5142.03 5214.58 299.53 o -5 5 2 9899.19 10288.11 403.40 o -3 5 2 14281.61 14739.51 417.52 o -1 5 2 13222.28 13892.04 388.27 o 1 5 2 21643.82 20951.91 634.79 o 3 5 2 12374.45 13696.39 891.63 o 5 5 2 9297.74 10071.05 328.41 o 7 5 2 6202.56 6415.07 285.97 o 9 5 2 2187.10 2122.56 349.88 o -10 6 2 3449.73 3793.59 593.57 o -8 6 2 3788.60 3979.62 254.91 o -6 6 2 9159.43 10890.68 489.87 o -4 6 2 5697.28 5545.23 216.30 o -2 6 2 13728.40 14025.71 457.47 o 0 6 2 6326.39 6111.28 196.96 o 2 6 2 8843.60 8989.74 447.69 o 4 6 2 8906.54 8414.17 382.72 o 6 6 2 5049.49 5293.86 243.94 o 8 6 2 5407.63 5944.30 409.42 o -9 7 2 3683.55 3906.74 275.42 o -7 7 2 3843.63 3496.77 234.62 o -5 7 2 4803.33 4961.67 375.34 o -3 7 2 8707.39 9090.94 329.69 o -1 7 2 10204.29 10079.96 349.13 o 1 7 2 8553.31 8215.11 380.66 o 3 7 2 7925.83 6422.74 324.97 o 5 7 2 6107.36 5941.20 228.83 o 7 7 2 4402.87 4266.41 271.62 o -8 8 2 5003.94 4690.53 287.45 o -6 8 2 7007.51 6997.77 340.06 o -4 8 2 8196.35 8388.34 430.88 o -2 8 2 8275.08 8713.77 354.41 o 0 8 2 8690.05 9038.34 320.55 o 2 8 2 8448.52 8421.51 348.97 o 4 8 2 8715.77 8888.53 349.07 o 6 8 2 4881.51 5125.37 291.83 o 8 8 2 3815.74 3914.29 412.67 o -7 9 2 4285.44 4106.81 271.42 o -5 9 2 5810.82 6136.38 303.18 o -3 9 2 10135.77 10783.00 431.36 o -1 9 2 11677.67 11393.53 403.03 o 1 9 2 9803.31 9899.05 358.93 o 3 9 2 6499.16 5900.33 295.36 o 5 9 2 6607.11 6814.38 305.45 o 7 9 2 3688.85 4132.70 282.51 o -8 10 2 4274.04 4273.01 304.83 o -6 10 2 4404.95 4484.61 280.59 o -4 10 2 8124.51 8032.86 336.44 o -2 10 2 3788.22 3628.78 229.87 o 0 10 2 7953.84 7688.08 370.56 o 2 10 2 6263.06 6819.81 484.48 o 4 10 2 5616.23 5424.81 262.96 o 6 10 2 4871.32 4871.34 295.00 o -7 11 2 2912.47 3070.43 357.15 o -5 11 2 3321.55 3459.47 252.20 o -3 11 2 5289.17 5131.84 299.54 o -1 11 2 5648.08 5792.06 454.92 o 1 11 2 5681.02 6013.94 334.87 o 3 11 2 4182.05 4294.96 282.20 o 5 11 2 4258.37 4065.14 287.97 o -6 12 2 3686.98 3784.84 368.61 o -4 12 2 4454.68 4143.46 299.23 o -2 12 2 4814.45 4657.01 294.05 o 0 12 2 4625.75 4271.52 279.50 o 2 12 2 4511.27 4747.28 305.87 o 4 12 2 4042.17 4205.45 297.32 o -5 13 2 3681.97 4021.85 409.33 o -3 13 2 5035.95 4576.47 320.92 o -1 13 2 5144.95 4821.89 412.30 o 1 13 2 5390.83 5844.59 510.34 o 3 13 2 4652.34 4602.29 322.83 o -4 14 2 3102.55 2707.78 350.02 o -2 14 2 4998.12 4509.09 336.20 o 0 14 2 3664.91 3325.29 282.31 o 2 14 2 3914.29 4064.26 321.24 o -1 15 2 2954.82 2685.69 282.64 o -10 0 3 4248.97 4552.52 393.70 o -8 0 3 9835.56 9864.62 583.49 o -6 0 3 7667.95 7826.79 425.64 o -4 0 3 16089.87 16180.36 639.46 o -2 0 3 24738.93 24152.92 899.64 o 0 0 3 11718.59 11100.58 507.61 o 2 0 3 32829.14 31198.89 1461.43 o 4 0 3 8716.31 7729.08 465.49 o 6 0 3 8939.05 8453.15 543.38 o 8 0 3 3530.12 3898.71 377.53 o -9 1 3 4266.64 4180.11 255.40 o -7 1 3 8748.86 8794.21 327.61 o -5 1 3 10889.25 10875.33 327.51 o -3 1 3 23155.76 24367.19 706.99 o -1 1 3 14765.72 14411.11 582.11 o 1 1 3 14135.02 12304.41 485.18 o 3 1 3 9398.91 9351.96 341.28 o 5 1 3 8757.16 9030.66 330.13 o 7 1 3 4325.21 4569.73 272.85 o 9 1 3 4175.96 4123.95 323.74 o -10 2 3 4033.86 4060.24 266.60 o -8 2 3 5814.19 6019.77 297.28 o -6 2 3 6411.01 6263.87 217.42 o -4 2 3 11544.53 11541.49 485.17 o -2 2 3 7678.55 6809.32 227.10 o 0 2 3 4801.07 4474.32 150.53 o 2 2 3 15932.23 15193.96 454.46 o 4 2 3 8271.27 8311.99 265.49 o 6 2 3 7133.89 7137.09 342.22 o 8 2 3 3609.69 3947.07 272.22 o -9 3 3 5672.28 5786.86 305.93 o -7 3 3 4668.89 4410.39 204.68 o -5 3 3 10240.92 10451.36 353.06 o -3 3 3 13727.12 14593.59 448.41 o -1 3 3 14758.69 14547.74 795.81 o 1 3 3 14864.25 13816.68 754.99 o 3 3 3 7580.53 7555.57 245.48 o 5 3 3 5939.01 6357.98 260.07 o 7 3 3 4738.40 4860.48 288.01 o 9 3 3 3554.52 4308.99 394.00 o -10 4 3 5283.64 5090.93 299.83 o -8 4 3 4848.44 4624.76 226.03 o -6 4 3 13187.40 13218.10 444.43 o -4 4 3 10956.02 10849.66 325.85 o -2 4 3 15022.76 14644.97 412.46 o 0 4 3 10894.26 11145.18 323.96 o 2 4 3 10635.91 10491.20 348.41 o 4 4 3 17611.15 17598.17 508.56 o 6 4 3 4685.13 4624.71 262.40 o 8 4 3 5018.16 5188.98 312.85 o -9 5 3 6322.17 5908.38 381.12 o -7 5 3 5056.90 4792.51 343.11 o -5 5 3 11509.98 12052.48 368.98 o -3 5 3 12930.35 13216.61 676.08 o -1 5 3 22447.77 22937.36 620.20 o 1 5 3 11201.68 11117.46 396.84 o 3 5 3 9368.74 9594.79 392.89 o 5 5 3 5409.19 5483.21 241.12 o 7 5 3 4589.70 4714.22 284.24 o 9 5 3 3488.55 3235.86 433.25 o -10 6 3 4136.15 3993.83 386.92 o -8 6 3 3558.02 3429.51 238.39 o -6 6 3 8867.00 8853.46 328.35 o -4 6 3 6498.14 6252.51 214.67 o -2 6 3 8462.55 8599.36 398.23 o 0 6 3 7649.31 7316.93 235.30 o 2 6 3 6569.49 6802.48 420.45 o 4 6 3 11963.47 12233.41 380.04 o 6 6 3 3751.53 3881.73 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