Stretching the phenazine MO in dppz: the effect of phenyl and phenyl-ethynyl groups on the photophysics of Re(i) dppz complexes.
van der Salm, Holly; Larsen, Christopher B.; McLay, James R. W.; Fraser, Michael G.; Lucas, Nigel T.; Gordon, Keith C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17775–17785; doi:10.1039/c4dt01415d

data_7031727
_publ_section_title
;
 Stretching the phenazine MO in dppz: the effect of phenyl and
 phenyl-ethynyl groups on the photophysics of Re(i) dppz complexes.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17775
_journal_page_last               17785
_journal_paper_doi               10.1039/c4dt01415d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H22 N4, C H Cl3'
_chemical_formula_sum            'C29 H23 Cl3 N4'
_chemical_formula_weight         533.88
_chemical_name_systematic
; 
 11-(4-tert-butylphenyl)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                cbl1304
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.746(4)
_cell_angle_beta                 82.237(3)
_cell_angle_gamma                77.711(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9069(2)
_cell_length_b                   10.5275(4)
_cell_length_c                   20.8395(10)
_cell_measurement_reflns_used    4774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9499
_cell_measurement_theta_min      4.2878
_cell_volume                     1251.96(9)
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_molecular_graphics    'Mercury (CCDC, 2013)'
_computing_publication_material  'enCIFer (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_crystal_treatment
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8447
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.12
_diffrn_reflns_theta_min         4.29
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  0.8720
_exptl_absorpt_correction_T_min  0.1208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.20
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_preparation
;
Crystals were grown by slow diffusion of petroleum into a 
chloroform solution at room temperature.
;
_exptl_crystal_size_max          1.04
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.062
_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     328
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0602P)^2^+0.6288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4243
_reflns_number_total             4900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01415d2.cif
_cod_data_source_block           1a
_cod_depositor_comments          'Adding full bibliography for 7031727.cif.'
_cod_database_code               7031727