4,4'-[1,6-Hexanediylbis(oxy)]bisbenzaldehyde
Artzner, F.; Albouy, P.-A.; Berruyer, G.; Veber, M.; Mérienne, C.; Robert, F.; Acta Crystallographica Section C 52 (1996) 3234–3236; doi:10.1107/S0108270196009973

data_2005706
_publ_contact_author
;
    Franck Artzner
    Laboratoire de Physique des Solides
    B\^atiment 510, Universite Paris Sud
    91405 ORSAY CEDEX
    France
;
_publ_section_title
;
 4,4'-[1,6-Hexanediylbis(oxy)]bisbenzaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3234
_journal_page_last               3236
_journal_paper_doi               10.1107/S0108270196009973
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C20 H22 O4'
_chemical_formula_sum            'C20 H22 O4'
_chemical_formula_weight         326.69
_chemical_name_systematic
;
4,4'-[1,6-Hexanediylbis(oxy)]-bisbenzaldehyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.48(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.268(5)
_cell_length_b                   9.826(7)
_cell_length_c                   16.572(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     852.3(11)
_computing_cell_refinement       'SET4 and CELDIM CAD-4 PC Software'
_computing_data_collection       'CAD-4 PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_molecular_graphics    CRYSTALS
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       ' Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1640
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.98
_refine_ls_extinction_coef       126
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.92
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1014
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.066
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1014
_reflns_number_total             1489
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1393.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        852.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005706