2,2',6,6'-Tetraethyl-4,4'-methylenedibenzonitrile
Yuan, Jingjing; Zhu, Yanping; Acta Crystallographica Section E 66 (2010) o1523–; doi:10.1107/S1600536810020052

data_2226393
_publ_section_title
;
 2,2',6,6'-Tetraethyl-4,4'-methylenedibenzonitrile
;
_journal_coeditor_code           CV2718
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1523
_journal_paper_doi               10.1107/S1600536810020052
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H26 N2'
_chemical_formula_moiety         'C23 H26 N2'
_chemical_formula_sum            'C23 H26 N2'
_chemical_formula_weight         330.46
_chemical_name_common            4,4'-methylenebis(2,6-diethylbenzonitrile)
_chemical_name_systematic
;
2,2',6,6'-Tetraethyl-4,4'-methylenedibenzonitrile
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.016(3)
_cell_length_b                   9.3218(19)
_cell_length_c                   13.977(3)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.23
_cell_volume                     1882.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8636
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.196
_refine_ls_extinction_coef       0.0066(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                1405
_reflns_number_total             2055
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2718.cif
_cod_data_source_block           I
_cod_original_cell_volume        1882.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226393
_cod_database_fobs_code          2226393