(<i>S</i>)-(+)-2,2'-Bis(2-hydroxy-3-methoxybenzylideneamino)-1,1'-binaphthyl
Chai, Wen-Li; Bi, Wei-Yu; Lü, Xing-Qiang; Song, Ji-Rong; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) o3060–o3060; doi:10.1107/S1600536807025937

data_2214211
_publ_section_title
;
 (<i>S</i>)-(+)-2,2'-Bis(2-hydroxy-3-methoxybenzylideneamino)-1,1'-binaphthyl
;
_journal_coeditor_code           HB2421
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3060
_journal_page_last               o3060
_journal_paper_doi               10.1107/S1600536807025937
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C36 H28 N2 O4'
_chemical_formula_moiety         'C36 H28 N2 O4'
_chemical_formula_sum            'C36 H28 N2 O4'
_chemical_formula_weight         552.60
_chemical_name_systematic
;
(<i>S</i>)-(+)-2,2'-Bis(2-hydroxy-3-methoxybenzylideneamino)-1,1'-binaphthyl
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3285(6)
_cell_length_b                   11.3285
_cell_length_c                   23.8370(10)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.5
_cell_volume                     3059.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15298
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.058
_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^)+(0.1153P)^2^+0.6898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.203
_reflns_number_gt                1190
_reflns_number_total             1629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2421.cif
_cod_data_source_block           I
_cod_database_code               2214211
_cod_database_fobs_code          2214211