2-[(<i>E</i>)-(1,10-Phenanthrolin-5-yl)iminomethyl]phenol methanol monosolvate
Öztürk Yíldírím, Sema; Demirhan, Nebahat; Elmalí, Fikriye; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o1173–o1174; doi:10.1107/S1600536812011890

data_2234299
_publ_section_title
;
 2-[(<i>E</i>)-(1,10-Phenanthrolin-5-yl)iminomethyl]phenol methanol
 monosolvate
;
_journal_coeditor_code           JJ2127
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1173
_journal_page_last               o1174
_journal_paper_doi               10.1107/S1600536812011890
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H13 N3 O, C H4 O'
_chemical_formula_moiety         'C19 H13 N3 O, C H4 O'
_chemical_formula_sum            'C20 H17 N3 O2'
_chemical_formula_weight         331.37
_chemical_name_systematic
;
2-[(<i>E</i>)-(1,10-Phenanthrolin-5-yl)iminomethyl]phenol methanol monosolvate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_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                 101.961(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9398(12)
_cell_length_b                   4.6680(5)
_cell_length_c                   14.7818(18)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      75.1995
_cell_measurement_theta_min      3.0533
_cell_volume                     805.98(16)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_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      123.0(10)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3176
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.1995
_diffrn_reflns_theta_min         3.0533
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007), using a multi-faceted crystal
model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             348
_exptl_crystal_size_max          1.1511
_exptl_crystal_size_mid          0.8362
_exptl_crystal_size_min          0.0640
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details
;Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>,
876--881, 303 Friedel pairs
;
_refine_ls_abs_structure_Flack   -1.5(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1885
_reflns_number_total             1960
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2127.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2234299
_cod_database_fobs_code          2234299