4,7-Diphenyl-1,10-phenanthroline methanol hemisolvate
Martins, João P.; Martín-Ramos, Pablo; Sobral, Abílio J. F. N.; Ramos Silva, Manuela; Acta Crystallographica Section E 69 (2013) o1018–; doi:10.1107/S1600536813014682

data_2238160
_publ_section_title
;
 4,7-Diphenyl-1,10-phenanthroline methanol hemisolvate
;
_journal_coeditor_code           FY2098
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1018
_journal_paper_doi               10.1107/S1600536813014682
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H16 N2, 0.5C H4 O'
_chemical_formula_moiety         'C24 H16 N2, 0.5(C H4 O)'
_chemical_formula_sum            'C24.5 H18 N2 O0.5'
_chemical_formula_weight         348.41
_chemical_name_systematic
;
4,7-Diphenyl-1,10-phenanthroline methanol hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.797(2)
_cell_angle_beta                 99.921(3)
_cell_angle_gamma                92.056(3)
_cell_formula_units_Z            4
_cell_length_a                   7.2094(3)
_cell_length_b                   14.8067(6)
_cell_length_c                   18.1459(7)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8745
_cell_measurement_theta_min      3.0905
_cell_volume                     1785.99(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX 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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36139
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0921P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                3407
_reflns_number_total             6169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2098.cif
_cod_data_source_block           I
_cod_original_cell_volume        1785.99(12)
_cod_database_code               2238160
_cod_database_fobs_code          2238160