α-Pyrone at 150 K
Blake, Alexander J.; Gould, Robert O.; Harris, Steven G.; McNab, Hamish; Parsons, Simon; Acta Crystallographica Section C 50 (1994) 1938–1940; doi:10.1107/S0108270194007225

data_2010290
_publ_section_title
;
 \a-Pyrone at 150 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1938
_journal_page_last               1940
_journal_paper_doi               10.1107/S0108270194007225
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C5 H4 O2'
_chemical_formula_sum            'C5 H4 O2'
_chemical_formula_weight         96.08
_chemical_name_common            \a-pyrone
_chemical_name_systematic
;
 \a-pyrone
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.263(10)
_cell_length_b                   3.886(3)
_cell_length_c                   5.902(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     441.8(5)
_computing_cell_refinement       'Stoe DIF4  (Stoe & Cie, 1990a)'
_computing_data_collection       'Stoe DIF4  (Stoe & Cie, 1990a)'
_computing_data_reduction        'Stoe REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 1992) and CAMERON (Pearce & Watkin, 1993)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            703
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.273
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.(2)
_refine_ls_extinction_coef       0.04(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.242
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         698
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.718
_refine_ls_restrained_S_obs      1.250
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0978P)^2^ + 0.0994P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2149
_refine_ls_wR_factor_obs         0.1535
_reflns_number_observed          660
_reflns_number_total             703
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1121.cif
_cod_data_source_block           pyrone
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        441.9(5)
_cod_database_code               2010290