Methyl acetoacetate at 150 K
Shallard-Brown, Howard A.; Watkin, David J.; Cowley, Andrew R.; Acta Crystallographica Section E 61 (2005) o2422–o2423; doi:10.1107/S1600536805017654

data_2206365
_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_paper_doi               10.1107/S1600536805017654
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C5 H8 O3'
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 95.5132(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0018(2)
_cell_length_b                   8.0384(3)
_cell_length_c                   12.4802(3)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
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_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  CRYSTALS
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_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_min         5.540
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F)+0.04 + 0.19P] where P = (max(F~o~^2^, 0)+2F~c~^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0954
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6428.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               2206365
_cod_database_fobs_code          2206365