Synthesis, Structure, and Photophysical Characterization of Blue-Green Luminescent Zinc Complexes Containing 2-Iminophenanthropyrrolyl Ligands
Clara S. B. Gomes; Pedro T. Gomes; M. Teresa Duarte; Roberto E. Di Paolo; António L. Maçanita; Maria José Calhorda; Inorganic Chemistry 48 (2009) 11176–11186; doi:10.1021/ic901519s

data_4303712
_publ_contact_author_address
;Centro de Qu\'imica Estrutural,
Departamento de Engenharia Qu\'imica e Biol\'ogica 
Instituto Superior T\'ecnico 
Av. Rovisco Pais 
1049-001 Lisboa 
Portugal
;
_publ_contact_author_email       pedro.t.gomes@ist.utl.pt
_publ_contact_author_fax         '+351-218419612 or 218464455/7)'
_publ_contact_author_name        'Prof. Pedro. T. Gomes'
_publ_contact_author_phone       +351-218419612
_publ_section_title
;
Synthesis, Structure, and Photophysical Characterization of Blue-Green
Luminescent Zinc Complexes Containing 2-Iminophenanthropyrrolyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11176
_journal_page_last               11186
_journal_paper_doi               10.1021/ic901519s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C58 H54 N4 Zn'
_chemical_formula_sum            'C58 H54 N4 Zn'
_chemical_formula_weight         872.42
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 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                 108.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.105(8)
_cell_length_b                   12.486(7)
_cell_length_c                   24.603(13)
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.75
_cell_volume                     4691(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP and Mercury'
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3488
_diffrn_reflns_av_sigmaI/netI    0.4057
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37322
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.62
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0053(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.3027
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2250
_reflns_number_gt                2782
_reflns_number_total             7901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901519s_si_002_2.cif
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4303712