#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206365.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_2206365_Fobs loop_ _publ_author_name 'Shallard-Brown, Howard A.' 'Watkin, David J.' 'Cowley, Andrew R.' _publ_section_title ; Methyl acetoacetate at 150 K ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2422 _journal_page_last o2423 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 05-05-19 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 95.5132(17) _cell_angle_gamma 90 _cell_length_a 6.0018(2) _cell_length_b 8.0384(3) _cell_length_c 12.4802(3) _[local]_cod_data_source_file cf6428Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 1564.60 1475.20 37.70 o 3 0 0 461.60 515.31 9.30 o 4 0 0 414.90 394.22 10.90 o 5 0 0 1476.40 1512.03 35.10 o 6 0 0 0.30 0.50 0.44 o 7 0 0 771.80 813.05 36.90 o 2 1 0 2487.60 2419.17 73.47 o 3 1 0 8825.25 8978.80 265.30 o 4 1 0 2136.05 1988.93 64.36 o 5 1 0 583.65 552.68 20.70 o 6 1 0 24.20 32.90 3.18 o 7 1 0 11.65 20.83 3.70 o 2 2 0 10570.05 11084.74 312.05 o 3 2 0 1631.65 1516.63 53.23 o 4 2 0 29.15 33.94 3.73 o 5 2 0 141.40 129.16 6.42 o 6 2 0 76.00 71.29 5.40 o 7 2 0 46.05 54.10 6.44 o 1 3 0 4692.25 4817.93 149.43 o 2 3 0 11733.10 11744.43 393.90 o 3 3 0 305.20 210.16 7.41 o 4 3 0 123.60 134.31 5.38 o 5 3 0 506.90 543.20 20.18 o 6 3 0 31.50 30.96 5.00 o 7 3 0 -2.35 0.02 4.07 o 0 4 0 678.70 746.26 25.90 o 1 4 0 106.55 135.61 5.86 o 2 4 0 877.95 877.97 24.76 o 3 4 0 3524.15 3323.18 98.23 o 4 4 0 17.70 8.64 2.80 o 5 4 0 77.40 68.32 5.26 o 6 4 0 187.45 175.96 9.61 o 7 4 0 13.90 23.65 5.03 o 1 5 0 513.50 489.00 17.80 o 2 5 0 110.35 119.74 4.35 o 3 5 0 57.75 70.90 3.45 o 4 5 0 545.30 535.48 17.63 o 5 5 0 51.00 70.21 3.90 o 6 5 0 20.60 21.36 4.50 o 0 6 0 74.00 72.07 5.50 o 1 6 0 383.90 409.34 11.10 o 2 6 0 32.70 24.98 2.16 o 3 6 0 0.35 0.10 6.12 o 4 6 0 119.70 159.43 6.10 o 5 6 0 108.80 100.39 7.57 o 6 6 0 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2 337.50 309.10 10.17 o 4 1 2 90.10 70.34 4.73 o 5 1 2 432.90 395.69 15.05 o 6 1 2 26.00 18.77 4.17 o 7 1 2 16.85 20.17 4.35 o -7 2 2 37.35 37.02 6.14 o -6 2 2 10.90 9.52 1.80 o -5 2 2 1475.35 1494.01 41.76 o -4 2 2 72.65 97.40 2.87 o -3 2 2 56.90 59.64 2.75 o -2 2 2 11150.45 11666.08 353.15 o -1 2 2 6131.40 6623.61 253.30 o 0 2 2 1760.45 1600.25 45.44 o 1 2 2 3941.10 4050.82 111.18 o 2 2 2 554.25 565.33 12.99 o 3 2 2 5650.50 5676.73 169.11 o 4 2 2 10.95 15.42 3.60 o 5 2 2 6.15 5.27 3.15 o 6 2 2 97.45 85.32 6.46 o 7 2 2 15.35 7.66 7.08 o -7 3 2 11.65 8.53 5.01 o -6 3 2 102.00 105.21 6.71 o -5 3 2 559.50 570.44 22.35 o -4 3 2 128.90 158.80 5.53 o -3 3 2 461.15 410.76 10.81 o -2 3 2 382.55 437.61 10.90 o -1 3 2 587.80 596.81 22.11 o 0 3 2 2325.40 2311.64 72.73 o 1 3 2 1196.20 1289.64 45.64 o 2 3 2 4213.25 4375.65 124.73 o 3 3 2 7026.05 6764.25 163.25 o 4 3 2 265.30 246.68 9.58 o 5 3 2 139.25 187.75 6.74 o 6 3 2 3.35 0.59 3.56 o 7 3 2 158.20 161.79 13.75 o -7 4 2 27.90 15.79 7.50 o -6 4 2 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