Gallic acid monohydrate
Okabe, Nobuo; Kyoyama, Hasuyo; Suzuki, Misato; Acta Crystallographica Section E 57 (2001) o764–o766; doi:10.1107/S1600536801012041

data_2200416
_publ_section_title
;
 Gallic acid monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o764
_journal_page_last               o766
_journal_paper_doi               10.1107/S1600536801012041
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C7 H6 O5, H2 O '
_chemical_formula_sum            'C7 H8 O6'
_chemical_formula_weight         188.13
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.52(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.150(10)
_cell_length_b                   3.622(9)
_cell_length_c                   15.028(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      10.0
_cell_volume                     764(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation & Rigaku Corporation, 1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'  SIR88 (Burla et al., 1989) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2109
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        .08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             392.0
_exptl_crystal_size_max          .500
_exptl_crystal_size_mid          .100
_exptl_crystal_size_min          .030
_refine_diff_density_max         .31
_refine_diff_density_min         -.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .907
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1766
_refine_ls_R_factor_gt           .0492
_refine_ls_shift/su_max          .0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1875
_reflns_number_gt                764
_reflns_number_total             1766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6081.cif
_cod_data_source_block           I
_cod_original_cell_volume        764.0(10)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C7 H8 O6 '
_cod_database_code               2200416
_cod_database_fobs_code          2200416