1,1'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]di-2-naphthol ethanol hemisolvate
Meng, Tuan-Jie; Qin, Xiao-Qiang; Zhao, Wen-Xian; Huang, Xian-Qiang; Wei, Guo-Dong; Acta Crystallographica Section E 64 (2008) o1520–; doi:10.1107/S1600536808021740

data_2218958
_publ_section_title
;
 1,1'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]di-2-naphthol ethanol
 hemisolvate
;
_journal_coeditor_code           CV2421
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1520
_journal_paper_doi               10.1107/S1600536808021740
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H20 N2 O2, 0.5(C2 H6 O)'
_chemical_formula_moiety         'C28 H20 N2 O2, 0.5(C2 H6 O)'
_chemical_formula_sum            'C29 H23 N2 O2.5'
_chemical_formula_weight         439.50
_chemical_name_systematic
;
1,1'-[o-Phenylenebis(nitrilomethylidyne)]di-2-naphthol ethanol hemisolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.956(2)
_cell_length_b                   12.4742(13)
_cell_length_c                   18.189(2)
_cell_measurement_reflns_used    1646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.118
_cell_measurement_theta_min      2.849
_cell_volume                     4527.9(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART 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     0.71073
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21755
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.0937
_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^)+(0.026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1545
_reflns_number_total             4002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2421.cif
_cod_data_source_block           I
_cod_database_code               2218958
_cod_database_fobs_code          2218958