Gallic acid monohydrate
Jiang, Ren-Wang; Ming, Dong-Sheng; But, Paul P. H.; Mak, Thomas C. W.; Acta Crystallographica Section C 56 (2000) 594–595; doi:10.1107/S0108270100001827

data_2010903
_publ_section_title
;
 Gallic acid monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              594
_journal_page_last               595
_journal_paper_doi               10.1107/S0108270100001827
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H6 O5, H2O'
_chemical_formula_sum            'C7 H8 O6'
_chemical_formula_weight         188.13
_chemical_name_common            'gallic acid monohydrate'
_chemical_name_systematic
;
3,4,5-trihydroxybenzoic acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.794(4)
_cell_length_b                   4.719(5)
_cell_length_c                   28.688(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     781.3(10)
_computing_cell_refinement
' Rigaku/AFC Diffractometer Control Software (Rigaku, 1998)'
_computing_data_collection
' Rigaku/AFC Diffractometer Control Software (Rigaku, 1998)'
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            1514
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .144
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .945
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .166
_refine_diff_density_min         -.246
_refine_ls_extinction_coef       .000
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.006
_refine_ls_R_factor_all          .083
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .016
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0746P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .112
_refine_ls_wR_factor_ref         .127
_reflns_number_gt                907
_reflns_number_total             1369
_reflns_threshold_expression     F>4\s(F^2^)
_cod_data_source_file            de1123.cif
_cod_data_source_block           II
_cod_original_cell_volume        781.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010903
_cod_database_fobs_code          2010903