Diastereomeric complexes of 1,1'-binaphthyl-2,2'-diol and (<i>R</i>,<i>R</i>)-1,2-cyclohexanediamine
Fukushima, Shigeru; Hosomi, Hiroyuki; Ohba, Shigeru; Kawashima, Masatoshi; Acta Crystallographica Section C 55 (1999) 120–123; doi:10.1107/S010827019800105X

data_2008095
_publ_section_title
;
 Diastereomeric complexes of 1,1'-binaphthyl-2,2'-diol and
 (<i>R</i>,<i>R</i>)-1,2-cyclohexanediamine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              120
_journal_page_last               123
_journal_paper_doi               10.1107/S010827019800105X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C20 H14 O2, C6 H14 N2, C7 H8'
_chemical_formula_moiety         'C20 H14 O2, C6 H14 N2, C7 H8'
_chemical_formula_sum            'C33 H36 N2 O2'
_chemical_formula_weight         492.66
_chemical_name_common
;
(R)-1,1'-binaphthyl-2,2'-diol-(R,R)-1,2-cyclohexanediamine-toluene
(1/1/1)
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_type_scat_source           'International Tables Vol.IV(1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.406(2)
_cell_length_b                   14.313(2)
_cell_length_c                   15.299(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2716.6(7)
_computing_cell_refinement       'AFC/MSC Diffractometer Control System'
_computing_data_collection
'AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    'CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1763
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1536
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                1012
_reflns_number_total             1763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oa1035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 15 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008095