3-Hydroxybenzaldehyde
Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Serra, A.C.; Acta Crystallographica Section C 56 (2000) 1348–1350; doi:10.1107/S0108270100010441

data_2011508
_publ_section_title
;
 3-Hydroxybenzaldehyde
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1348
_journal_page_last               1350
_journal_paper_doi               10.1107/S0108270100010441
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H6 O2'
_chemical_formula_sum            'C7 H6 O2'
_chemical_formula_weight         122.12
_chemical_name_systematic
;
   m-hydroxybenzaldehyde
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.858(7)
_cell_length_b                   3.8640(10)
_cell_length_c                   8.190(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      5.93
_cell_volume                     596.8(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .828
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0366
_diffrn_reflns_av_sigmaI/netI    .0171
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5064
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         5.39
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .146
_refine_diff_density_min         -.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          .0548
_refine_ls_R_factor_gt           .0304
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0848
_reflns_number_gt                591
_reflns_number_total             768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1106.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2011508
_cod_database_fobs_code          2011508