4-<i>tert</i>-Butyl-2-{[(<i>E</i>)-2,6-diisopropylphenylimino]methyl}-6-(1-phenylethyl)phenol
Jin Cui; Mingjie Zhang; Jie Zhu; Naijing Cui; Bo Liu; Acta Crystallographica Section E 63 (2007) o4400–o4400; doi:10.1107/S1600536807051306

data_2215854
_publ_section_title
4-<i>tert</i>-Butyl-2-{[(<i>E</i>)-2,6-diisopropylphenylimino]methyl}-6-(1-phenylethyl)phenol
_journal_coeditor_code           CS2047
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4400
_journal_page_last               o4400
_journal_paper_doi               10.1107/S1600536807051306
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C31 H39 N O'
_chemical_formula_moiety         'C31 H39 N O'
_chemical_formula_sum            'C31 H39 N O'
_chemical_formula_weight         441.63
_chemical_melting_point          400
_chemical_name_systematic
4-tert-Butyl-2-{[(E)-2,6-diisopropylphenylimino]methyl}-6-(1-phenylethyl)phenol
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.273(4)
_cell_length_b                   9.5496(18)
_cell_length_c                   11.115(2)
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.28
_cell_volume                     2682.6(8)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13332
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.117
_refine_ls_abs_structure_details 'None, Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0512P)^2^+0.4436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1964
_reflns_number_total             2505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2047.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215854
_cod_database_fobs_code          2215854