Bis[4-(2-benzylidenepropylideneamino)phenyl] ether
Movahedi, Mansoor; Hadadzadeh, Hassan; Fejfarova, Karla; Dusek, Michal; Dehno Khalaji, Aliakbar; Acta Crystallographica Section E 65 (2009) o538–; doi:10.1107/S1600536809005005

data_2221009
_publ_section_title
;
 Bis[4-(2-benzylidenepropylideneamino)phenyl] ether
;
_journal_coeditor_code           BT2870
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o538
_journal_paper_doi               10.1107/S1600536809005005
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C32 H28 N2 O1'
_chemical_formula_moiety         'C32 H28 N2 O1'
_chemical_formula_sum            'C32 H28 N2 O'
_chemical_formula_weight         456.6
_chemical_name_systematic
;
Bis[4-(2-benzylidenepropylideneamino)phenyl] ether
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.022(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4737(3)
_cell_length_b                   55.929(3)
_cell_length_c                   6.0275(3)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    295
_cell_measurement_theta_max      61.2312
_cell_measurement_theta_min      3.1613
_cell_volume                     2519.5(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2008)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 20.7567
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction Gemini diffractometer with Atlas CCD detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0062
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            15440
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford Diffraction, 2008). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        61.2
_diffrn_reflns_theta_max         61.4
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.20333
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    112
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3428
_reflns_number_total             3838
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt2870.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H28 N2 O1'
_cod_database_code               2221009
_cod_database_fobs_code          2221009