Intraligand charge-transfer excited States in re(i) complexes with donor-substituted dipyridophenazine ligands.
Larsen, Christopher B.; van der Salm, Holly; Clark, Charlotte A.; Elliott, Anastasia B. S.; Fraser, Michael G.; Horvath, Raphael; Lucas, Nigel T.; Sun, Xue-Zhong; George, Michael W.; Gordon, Keith C.; Inorganic chemistry 53 (2014) 1339–1354; doi:10.1021/ic402082m

data_4337423
_publ_section_title
;
 Intraligand charge-transfer excited States in re(i) complexes with
 donor-substituted dipyridophenazine ligands.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1339
_journal_page_last               1354
_journal_paper_doi               10.1021/ic402082m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H23 N5, C H Cl3'
_chemical_formula_sum            'C37 H24 Cl3 N5'
_chemical_formula_weight         644.96
_chemical_name_systematic
;
11-(4-Diphenylaminophenyl)dipyrido[3,2-a:2',3'-c]phenazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                cbl1201
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.675(9)
_cell_angle_beta                 83.516(9)
_cell_angle_gamma                76.627(9)
_cell_formula_units_Z            2
_cell_length_a                   6.047(2)
_cell_length_b                   10.171(2)
_cell_length_c                   25.288(6)
_cell_measurement_reflns_used    2248
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      22.912
_cell_measurement_theta_min      2.435
_cell_volume                     1501.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'enCIFer (2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa X8 ApexII'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24095
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0386P)^2^+0.9588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                3194
_reflns_number_total             5268
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic402082m_si_002.cif
_cod_data_source_block           dppz-NPh2
_cod_original_cell_volume        1501.5(5)
_cod_database_code               4337423