γ-Resorcylic acid, its monohydrate and its pyridinium complex
Gdaniec, M.; Gilski, M.; Denisov, G.S.; Acta Crystallographica Section C 50 (1994) 1622–1626; doi:10.1107/S0108270194000557

data_2010108
_publ_section_title
;
 \g-Resorcylic acid, its monohydrate and its pyridinium complex
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1622
_journal_page_last               1626
_journal_paper_doi               10.1107/S0108270194000557
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C7 H6 O4 , H2 O'
_chemical_formula_sum            'C7 H8 O5'
_chemical_formula_weight         172.13
_chemical_name_common            '\g-resorcylic acid hydrate'
_chemical_name_systematic
;
2,6-Dihydroxybenzoic Acid Hydrate
;
_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                   6.7780(10)
_cell_length_b                   9.4110(10)
_cell_length_c                   11.890(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      12
_cell_volume                     758.44(19)
_computing_cell_refinement       'Kuma KM-4 software (Kuma Diffraction, 1991)'
_computing_data_collection       'Kuma KM-4 software (Kuma Diffraction, 1991)'
_computing_data_reduction        'Kuma KM-4 software (Kuma Diffraction, 1991)'
_computing_molecular_graphics
;Stereochemical Workstation (Siemens
Analytical X-Ray Instruments, Inc., 1989)'
_computing_publication_material   'SHELXL-93 (Sheldrick, 1994)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KM-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            750
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         6.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       'Transparent prisms'
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.360
_refine_ls_extinction_coef       0.034(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.164
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0406P)^2^+0.0081P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1558
_refine_ls_wR_factor_obs         0.1544
_reflns_number_observed          665
_reflns_number_total             750
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1067.cif
_cod_data_source_block           II
_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        758.4(2)
_cod_database_code               2010108