A new chiral Schiff base: (<i>R</i>)-<i>N,N</i>'-bis(3,5-di-<i>tert</i>-butylsalicylidene)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2,2'-diamine
Jia, Xian; Li, Xingshu; Zhou, Zhongyuan; Acta Crystallographica Section E 58 (2002) o183–o184; doi:10.1107/S160053680200082X

data_2200992
_publ_section_title
;A new chiral Schiff base:
 (<i>R</i>)-<i>N,N</i>'-bis(3,5-di-<i>tert</i>-butylsalicylidene)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2,2'-diamine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o183
_journal_page_last               o184
_journal_paper_doi               10.1107/S160053680200082X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C50 H64 N2 O2'
_chemical_formula_moiety         'C50 H64 N2 O2'
_chemical_formula_sum            'C50 H64 N2 O2'
_chemical_formula_weight         725.03
_chemical_name_systematic
;
(R)-N,N'-bis(3,5-di-tert-butylsalicylidene)-5,5',6,6',7,7',8,8'-octahydro-
1,1'-binaphthyl-2,2'-diamine
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                   10.6183(11)
_cell_length_b                   10.6183(11)
_cell_length_c                   39.629(6)
_cell_measurement_reflns_used    1782
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4468.1(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SHELXTL-NT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_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     .71073
_diffrn_reflns_av_R_equivalents  .1026
_diffrn_reflns_av_sigmaI/netI    .1202
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            30648
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    .064
_exptl_absorpt_correction_T_max  .9885
_exptl_absorpt_correction_T_min  .9872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .18
_refine_diff_density_max         .184
_refine_diff_density_min         -.187
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   4(3)
_refine_ls_extinction_coef       .0014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .998
_refine_ls_R_factor_all          .1892
_refine_ls_R_factor_gt           .0530
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1202
_refine_ls_wR_factor_ref         .1488
_reflns_number_gt                1824
_reflns_number_total             5130
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6003.cif
_cod_data_source_block           I
_cod_database_code               2200992