2,2'-{[(2,2'-Diethoxy-1,1'-binaphthalene-6,6'-diyl)bis(4,1-phenylene)]bis(methanylylidene)}dimalononitrile
Chen, Shikun; Acta Crystallographica Section E 68 (2012) o2852–; doi:10.1107/S1600536812037282

data_2236569
_publ_section_title
;
 2,2'-{[(2,2'-Diethoxy-1,1'-binaphthalene-6,6'-diyl)bis(4,1-phenylene)]bis(methanylylidene)}dimalononitrile
;
_journal_coeditor_code           QM2082
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2852
_journal_paper_doi               10.1107/S1600536812037282
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C44 H30 N4 O2'
_chemical_formula_moiety         'C44 H30 N4 O2'
_chemical_formula_sum            'C44 H30 N4 O2'
_chemical_formula_weight         646.72
_chemical_name_systematic
;
2,2'-{[(2,2'-Diethoxy-1,1'-binaphthalene-6,6'-diyl)bis(4,1-
phenylene)]bis(methanylylidene)}dimalononitrile
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4556(12)
_cell_length_b                   8.4556(12)
_cell_length_c                   46.991(9)
_cell_measurement_reflns_used    7189
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3453
_cell_measurement_theta_min      1.3000
_cell_volume                     3359.7(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Rigaku MM007HF diffractometer with  Saturn724+ CCD detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            11840
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1.0613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                1825
_reflns_number_total             1901
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2082.cif
_cod_data_source_block           I
_cod_original_cell_volume        3359.7(10)
_cod_database_code               2236569
_cod_database_fobs_code          2236569