4,4'-Oxydibenzaldehyde
Xu, Wen-qing; Gao, Wen-yuan; Mei Xing; Acta Crystallographica Section E 62 (2006) o2710–o2711; doi:10.1107/S1600536806020885

data_2209374
_publ_section_title
;
 4,4'-Oxydibenzaldehyde
;
_journal_coeditor_code           AT2036
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2710
_journal_page_last               o2711
_journal_paper_doi               10.1107/S1600536806020885
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H10 O3'
_chemical_formula_moiety         'C14 H10 O3'
_chemical_formula_sum            'C14 H10 O3'
_chemical_formula_weight         226.22
_chemical_melting_point          341
_chemical_name_systematic
;
4,4'-Oxydibenzaldehyde
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.090(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.662(4)
_cell_length_b                   7.181(2)
_cell_length_c                   12.951(4)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.25
_cell_measurement_theta_min      3.26
_cell_volume                     1147.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5713
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.124
_refine_ls_extinction_coef       0.056(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                1059
_reflns_number_total             2020
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        1147.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209374
_cod_database_fobs_code          2209374