4,4'-Diethyl-2,2'-[(<i>N</i>-cyclohexylimino)bis(methylene)]diphenol
Wattanathana, Worawat; Veranitisagul, Chatchai; Kaewvilai, Attaphon; Laobuthee, Apirat; Koonsaeng, Nattamon; Acta Crystallographica Section E 68 (2012) o3050–; doi:10.1107/S1600536812040342

data_2236215
_publ_section_title
;
 4,4'-Diethyl-2,2'-[(<i>N</i>-cyclohexylimino)bis(methylene)]diphenol
;
_journal_coeditor_code           GG2100
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3050
_journal_paper_doi               10.1107/S1600536812040342
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H33 N O2'
_chemical_formula_moiety         'C24 H33 N O2'
_chemical_formula_sum            'C24 H33 N O2'
_chemical_formula_weight         367.51
_chemical_name_systematic
;
4,4'-Diethyl-2,2'-[(<i>N</i>-cyclohexylimino)bis(methylene)]diphenol
;
_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                82.140(4)
_cell_angle_beta                 73.960(4)
_cell_angle_gamma                81.676(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4224(12)
_cell_length_b                   10.3799(16)
_cell_length_c                   11.8143(18)
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.55
_cell_volume                     1093.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008 and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8721
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400.0
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.085P)^2^+0.1411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                3648
_reflns_number_total             5350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2100.cif
_cod_data_source_block           I
_cod_database_code               2236215
_cod_database_fobs_code          2236215