2,2'-[2,3-Bis(1-formyl-2-naphthyloxymethyl)but-2-ene-1,4-diyldioxy]bis(naphthalene-1-carbaldehyde)
Ustabaş, Reşat; Çoruh, Ufuk; Er, Mustafa; Serbest, Kerim; Vázquez-López, Ezequiel M.; Acta Crystallographica Section E 62 (2006) o5006–o5007; doi:10.1107/S1600536806040797

data_2210968
_publ_section_title
2,2'-[2,3-Bis(1-formyl-2-naphthyloxymethyl)but-2-ene-1,4-diyldioxy]bis(naphthalene-1-carbaldehyde)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5006
_journal_page_last               o5007
_journal_paper_doi               10.1107/S1600536806040797
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C50 H36 O8'
_chemical_formula_moiety         'C50 H36 O8'
_chemical_formula_sum            'C50 H36 O8'
_chemical_formula_weight         764.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.896(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.598(2)
_cell_length_b                   19.448(5)
_cell_length_c                   12.541(3)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.96
_cell_volume                     1819.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.1719
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0042P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                1046
_reflns_number_total             3190
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dn2074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               2210968
_cod_database_fobs_code          2210968