1-((<i>E</i>)-{(1<i>R</i>,2<i>R</i>)-2-[(<i>E</i>)-(2-Hydroxy-1-naphthyl)methyleneamino]cyclohexyl}iminiomethyl)naphthalen-2-olate: a Schiff base compound having both OH and NH character
Karabıyık, Hasan; Güzel, Bilgehan; Aygün, Muhittin; Boğa, Gülnaz; Büyükgüngör, Orhan; Acta Crystallographica Section C 63 (2007) o215–o218; doi:10.1107/S0108270107005689

data_2015886
_publ_section_title
;1-((<i>E</i>)-{(1<i>R</i>,2<i>R</i>)-2-[(<i>E</i>)-(2-Hydroxy-1-naphthyl)methyleneamino]cyclohexyl}iminiomethyl)naphthalen-2-olate:
 a Schiff base compound having both OH and NH character
;
_journal_coeditor_code           FA3062
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o215
_journal_page_last               o218
_journal_paper_doi               10.1107/S0108270107005689
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H26 N2 O2'
_chemical_formula_moiety         'C28 H26 N2 O2'
_chemical_formula_sum            'C28 H26 N2 O2'
_chemical_formula_weight         422.51
_chemical_name_systematic
;
1-((E)-{(1R,2R)-2-[(E)-(2-Hydroxy-1-
naphthyl)methyleneamino]cyclohexyl}iminiomethyl)naphthalen-2-olate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   9.4829(4)
_cell_length_b                   9.5307(4)
_cell_length_c                   25.3955(8)
_cell_measurement_reflns_used    29494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.60
_cell_volume                     2295.21(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37222
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic plate'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.5800
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.118
_refine_ls_abs_structure_details
'known absolute configuration of starting material'
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2186
_reflns_number_total             2922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3062.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 2ac 2 ab'
_cod_database_code               2015886
_cod_database_fobs_code          2015886