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_2008096
_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'
_chemical_formula_moiety         'C20 H14 O2, C6 H14 N2'
_chemical_formula_sum            'C26 H28 N2 O2'
_chemical_formula_weight         400.52
_chemical_name_common
;
(S)-2,2'-dihydroxy-1,1'-binaphthyl (R,R)-1,2-cyclohexanediamine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'International Tables Vol.IV(1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 111.530(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.0560(10)
_cell_length_b                   13.5520(10)
_cell_length_c                   10.8220(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1099.1(2)
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2817
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2263
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.0032
_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         0.065
_reflns_number_gt                1542
_reflns_number_total             2638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oa1035.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008096