4,4',5,5'-Tetramethyl-2,2'-[1,1'-(propane-1,3-diyldinitrilo)diethylidyne]diphenol
Yeap, Chin Sing; Kia, Reza; Fun, Hoong-Kun; Acta Crystallographica Section E 64 (2008) o1854–; doi:10.1107/S1600536808027220

data_2219229
_publ_section_title
4,4',5,5'-Tetramethyl-2,2'-[1,1'-(propane-1,3-diyldinitrilo)diethylidyne]diphenol
_journal_coeditor_code           AT2621
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1854
_journal_paper_doi               10.1107/S1600536808027220
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H30 N2 O2'
_chemical_formula_moiety         'C23 H30 N2 O2'
_chemical_formula_sum            'C23 H30 N2 O2'
_chemical_formula_weight         366.49
_chemical_name_systematic
4,4',5,5'-Tetramethyl-2,2'-[1,1'-(propane-1,3-diyldinitrilo)diethylidyne]diphenol
_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                 102.090(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6398(12)
_cell_length_b                   5.1264(2)
_cell_length_c                   13.3856(5)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      3.13
_cell_volume                     1921.67(14)
_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), PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22388
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+1.4537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                2125
_reflns_number_total             2955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2621.cif
_cod_data_source_block           I
_cod_original_cell_volume        1921.67(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219229
_cod_database_fobs_code          2219229