4,4'-[1,1'-Binaphthalene-2,2'-diyldi(oxymethylene)]benzonitrile
Fu, Dai-Wei; Zhao, Hong; Acta Crystallographica Section E 63 (2007) o3206–o3206; doi:10.1107/S1600536807027596

data_2214275
_publ_section_title
;
 4,4'-[1,1'-Binaphthalene-2,2'-diyldi(oxymethylene)]benzonitrile
;
_journal_coeditor_code           IM2019
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3206
_journal_page_last               o3206
_journal_paper_doi               10.1107/S1600536807027596
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C36 H24 N2 O2'
_chemical_formula_moiety         'C36 H24 N2 O2'
_chemical_formula_sum            'C36 H24 N2 O2'
_chemical_formula_weight         516.57
_chemical_name_common
;
2,2'-bis(4-cyanobenzyloxy)-1.1'-binaphthalene
;
_chemical_name_systematic
;
4,4'-[1,1'-Binaphthalene-2,2'-diyldi(oxymethylene)]benzonitrile
;
_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           SHELXL-97
_cell_angle_alpha                104.696(2)
_cell_angle_beta                 91.999(2)
_cell_angle_gamma                98.995(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8350(10)
_cell_length_b                   10.1120(10)
_cell_length_c                   17.864(2)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.11
_cell_volume                     1348.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12114
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0527
_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^)+(0.04P)^2^+0.33P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                4098
_reflns_number_total             5312
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2019.cif
_cod_data_source_block           I
_cod_original_cell_volume        1348.0(3)
_cod_database_code               2214275
_cod_database_fobs_code          2214275