4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenol acetone solvate
Eltayeb, Naser Eltaher; Teoh, Siang Guan; Chantrapromma, Suchada; Fun, Hoong-Kun; Adnan, Rohana; Acta Crystallographica Section E 64 (2008) o576–o577; doi:10.1107/S1600536808003905

data_2217740
_publ_section_title
;4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenol
 acetone solvate
;
_journal_coeditor_code           CI2559
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o576
_journal_page_last               o577
_journal_paper_doi               10.1107/S1600536808003905
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C36 H48 N2 O2, C3 H6 O'
_chemical_formula_moiety         'C36 H48 N2 O2, C3 H6 O'
_chemical_formula_sum            'C39 H54 N2 O3'
_chemical_formula_weight         598.84
_chemical_name_common
;2,2'-{1,2-phenylenebis(nitrilomethylidyne)}bis(4,6-di-<i>tert</i>-butylphenol)
acetone
 solvate
;
_chemical_name_systematic
;
4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-[1,2-
phenylenebis(nitrilomethylidyne)]diphenol acetone solvate
;
_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                82.0680(10)
_cell_angle_beta                 86.3200(10)
_cell_angle_gamma                65.7640(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0008(2)
_cell_length_b                   12.0020(3)
_cell_length_c                   17.0366(4)
_cell_measurement_reflns_used    8384
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.87
_cell_volume                     1846.76(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detecto
;
_diffrn_measurement_method       \w
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26090
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0599
_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^)+(0.085P)^2^+0.5109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                5874
_reflns_number_total             8384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2559.cif
_cod_data_source_block           I
_cod_database_code               2217740
_cod_database_fobs_code          2217740