Vanillin-I
Velavan, R.; Sureshkumar, P.; Sivakumar, K.; Natarajan, S.; Acta Crystallographica Section C 51 (1995) 1131–1133; doi:10.1107/S0108270194011923

data_2003578
_publ_section_title
;
 Vanillin-I
;
_journal_coeditor_code           LI1126
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1133
_journal_paper_doi               10.1107/S0108270194011923
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Single crystals of vanillin were grown by gel technique. Details are
published elsewhere (Sureshkumar, Sivakumar & Natarajan, 1994).
;
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.14
_chemical_name_systematic        3-methoxy-4-hydroxybenzaldehyde
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.45(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.049(1)
_cell_length_b                   7.8740(8)
_cell_length_c                   15.017(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1499.9(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'author's program'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-93
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0090
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2970
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needles
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.093
_refine_diff_density_min         -0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_coef       0.0110(10)
_refine_ls_extinction_expression
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1 + 0.001\xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_obs          0.0250
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w = 1/[\s^2^(F~o~^2^)+(0.0421P)^2^+0.0000P] where
 P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0658
_refine_ls_wR_factor_obs         0.0603
_reflns_number_observed          2139
_reflns_number_total             2848
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1126sup1.cif
_cod_data_source_block           vanil
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'No' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003578