<i>N</i>,<i>N</i>'-Bis[3,5-bis(2,6-diisopropylphenyl)phenyl]butane-2,3-diimine
Lohr, Tracy L.; Piers, Warren E.; Parvez, Masood; Acta Crystallographica Section E 67 (2011) o2281–; doi:10.1107/S1600536811031254

data_2231596
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis[3,5-bis(2,6-diisopropylphenyl)phenyl]butane-2,3-diimine
;
_journal_coeditor_code           LH5297
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2281
_journal_paper_doi               10.1107/S1600536811031254
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C64 H80 N2'
_chemical_formula_moiety         'C64 H80 N2'
_chemical_formula_sum            'C64 H80 N2'
_chemical_formula_weight         877.30
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis[3,5-bis(2,6-diisopropylphenyl)phenyl]butane-2,3-diimine
;
_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
_cell_angle_alpha                101.456(18)
_cell_angle_beta                 97.471(13)
_cell_angle_gamma                99.505(17)
_cell_formula_units_Z            1
_cell_length_a                   8.512(3)
_cell_length_b                   11.513(3)
_cell_length_c                   16.501(6)
_cell_measurement_reflns_used    6423
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      1.0
_cell_volume                     1540.8(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10648
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
During the refinement of the structure, a difference map showed
electron density peaks representing a highly disordered molecule of
solvent used for crystallization (ethyl acetate) with partial
ooccupancy which could not be modeled successfully.
The program PLATON (Spek, 2009) indicated potential solvent accessible
voids of 250.8 \%A^3^, representing 19 e's per unit cell.
The sub-routine SQUEEZE in PLATON was used to remove the contribution
of the electron density from the observed data. The crystal density,
F(000) value, the molar mass are given without contribution of this
electron density.
;
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+0.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                4274
_reflns_number_total             5610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5297.cif
_cod_data_source_block           I
_cod_database_code               2231596
_cod_database_fobs_code          2231596