3,3'-{1,1'-Methylenebis[naphthalene-2,1-diylbis(oxymethylene)]}dibenzonitrile
Xiao, Jie; Zhao, Hong; Acta Crystallographica Section E 64 (2008) o965–; doi:10.1107/S1600536808009793

data_2218582
_publ_section_title
3,3'-{1,1'-Methylenebis[naphthalene-2,1-diylbis(oxymethylene)]}dibenzonitrile
_journal_coeditor_code           ZL2104
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o965
_journal_paper_doi               10.1107/S1600536808009793
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C37 H26 N2 O2'
_chemical_formula_moiety         'C37 H26 N2 O2'
_chemical_formula_sum            'C37 H26 N2 O2'
_chemical_formula_weight         530.60
_chemical_name_systematic
;
3,3'-{1,1'-Methylenebis[naphthalene-2,1-diylbis(oxymethylene)]}dibenzonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.71(3)
_cell_angle_beta                 86.58(3)
_cell_angle_gamma                87.10(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3123(19)
_cell_length_b                   12.130(2)
_cell_length_c                   12.682(3)
_cell_measurement_reflns_used    7383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.18
_cell_volume                     1405.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13073
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556.0
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                2197
_reflns_number_total             5505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2104.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.9(5)
_cod_database_code               2218582
_cod_database_fobs_code          2218582