Four interpenetrating hydrogen-bonded three-dimensional networks in divanillin
Marcos R. Imer; Virginia Aldabalde; Silvina Pagola; Jacco van de Streek; Leopoldo Suescun; Acta Crystallographica, Section C 74 (2018) 1768–1773; doi:10.1107/S2053229618016200

data_2021759
_publ_contact_author_address
;
Cryssmat-Lab/DETEMA
Facultad de Quimica
Av. Gral. Flores 2124
Montevideo 11800
Uruguay
;
_publ_contact_author_email       leopoldo@fq.edu.uy
_publ_contact_author_fax         59829241906
_publ_contact_author_name        'Leopoldo Suescun'
_publ_contact_author_phone       59829290705
_publ_section_title
;
 Four interpenetrating hydrogen-bonded three-dimensional networks in
 divanillin
;
_publ_section_title_footnote     .
_journal_coeditor_code           SK3715
_journal_date_accepted           2018-11-15
_journal_date_recd_electronic    2018-11-12
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1768
_journal_page_last               1773
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2053229618016200
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        synthesis
_chemical_formula_iupac          'C16 H14 O6'
_chemical_formula_moiety         'C16 H14 O6'
_chemical_formula_sum            'C16 H14 O6'
_chemical_formula_weight         302.28
_chemical_name_common            divanillin
_chemical_name_systematic
;
6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-dicarbaldehyde
;
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.28767(11)
_cell_length_b                   13.97200(18)
_cell_length_c                   3.93043(4)
_cell_measurement_temperature    293(2)
_cell_volume                     674.789(13)
_computing_structure_refinement  GSAS
_computing_structure_solution    'direct methods'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'NaI scintillator counter'
_diffrn_measurement_device_type  'Rigaku ULTIMA IV diffractometer'
_diffrn_radiation_monochromator  'curved Ge crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.488
_pd_block_id
2018-10-19T16:04|ACTAC-DIV|Silvina_Pagola|Rigaku_ULTIMA_IV
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light yellow'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        108.11
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        10312
_pd_meas_scan_method             step
_pd_phase_name                   divainillina
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        108.1043
_pd_proc_2theta_range_min        4.9943
_pd_proc_info_datetime           2018-10-19T16:04:39
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    746.117     2:    636.840     3:    820.260     4:    1087.66
      5:    1340.36     6:    1694.77     7:    1939.95     8:    1780.04
      9:    1470.80    10:    1469.09    11:    1171.58    12:    1220.23
     13:    1099.08    14:    1133.77    15:    1082.14    16:    1040.03
     17:    920.035    18:    960.677    19:    942.495    20:    867.667
     21:    833.747    22:    817.667    23:    803.239    24:    778.713
     25:    734.737    26:    743.098    27:    717.039    28:    697.800
     29:    637.240    30:    613.791    31:    574.878    32:    571.899
     33:    544.400    34:    538.892    35:    514.075    36:    523.654
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.77078  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.67671, Max=   2.18374
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with  19 terms
pseudo-Voigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored  where the intensity is below 0.0010 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0350
_pd_proc_ls_prof_wR_expected     0.0220
_pd_proc_ls_prof_wR_factor       0.0492
_pd_proc_number_of_points        10312
_pd_spec_mounting
' Glass sample holder with a 20x20x0.5 mm indentation for the sample'
_pd_spec_mount_mode              'reflection, \q-\q geometry'
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_thick              0.5
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.145
_refine_ls_goodness_of_fit_all   2.30
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_restraints     56
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_number_total             942
_cod_data_source_file            sk3715sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        674.790(12)
_cod_database_code               2021759