Lignin Model Compounds: 4,4'-<i>O</i>-Dimethyldehydrodiacetovanillone and 4,4'-<i>O</i>-Diethyldehydrodiacetovanillone
Ferreira, Márcia A.; Costa, Márcia D. D.; Mendes, Isolda M. C.; Drumond, Mariza G.; Piló-Veloso, Dorila; Fernandes, Nelson G.; Acta Crystallographica Section C 54 (1998) 837–840; doi:10.1107/S0108270197018015

data_2007311
_publ_section_title
;
 Lignin Model Compounds: 4,4'-<i>O</i>-Dimethyldehydrodiacetovanillone
 and 4,4'-<i>O</i>-Diethyldehydrodiacetovanillone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              837
_journal_page_last               840
_journal_paper_doi               10.1107/S0108270197018015
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C22 H26 O6'
_chemical_formula_weight         386.43
_chemical_name_systematic
;
5-5'-diacetyl-2-2'-diethoxy-3-3'-dimethoxy-1,1'-biphenyl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                72.477(3)
_cell_angle_beta                 75.764(3)
_cell_angle_gamma                62.294(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4731(4)
_cell_length_b                   12.2009(4)
_cell_length_c                   17.6234(7)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.66
_cell_measurement_theta_min      14.96
_cell_volume                     2066.30(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS, (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MS-DOS 6.22 editor'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'XS (SHELXTL-PC; Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6753
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        'less than 1'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   'Analytical (Lundgren, 1982)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    none
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.048
_refine_ls_extinction_coef       0.0061(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   2.099
_refine_ls_goodness_of_fit_obs   2.305
_refine_ls_hydrogen_treatment    'H-atom parameters calculated and not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      2.098
_refine_ls_restrained_S_obs      2.304
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_obs          .0488
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0601
_refine_ls_wR_factor_obs         .0562
_reflns_number_observed          3982
_reflns_number_total             5294
_reflns_observed_criterion       '>2.0 sigma(I)'
_cod_data_source_file            bs1044.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(Fo^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2066.30(13)
_cod_database_code               2007311