Maltol Hydrochloride
Bilodeau, D.; Beauchamp, A. L.; Acta Crystallographica Section C 52 (1996) 2633–2636; doi:10.1107/S0108270196005550

data_2005503
_publ_section_title
;
 Maltol Hydrochloride
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2633
_journal_page_last               2636
_journal_paper_doi               10.1107/S0108270196005550
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C6 H6 O3 (HCl)'
_chemical_formula_moiety         'C6 H7 O3 1+, Cl 1-'
_chemical_formula_sum            'C6 H7 Cl O3'
_chemical_formula_weight         162.57
_chemical_name_systematic
;
3-Hydroxy-2-methyl-4H-pyran-4-on-4-ium Chloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   9.676(2)
_cell_length_b                   6.579(2)
_cell_length_c                   11.215(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20.0
_cell_volume                     713.9(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4715
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         6.04
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  30
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.0056(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0366P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0713
_refine_ls_wR_factor_obs         0.0689
_reflns_number_observed          590
_reflns_number_total             732
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1175.cif
_cod_data_source_block           denis3
_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_database_code               2005503