Probing the Solvent Dependent Photophysics of fac-[Re(CO)3(dppz-X2)Cl] (dppz-X2= 11,12-X2-dipyrido[3,2-a:2',3'-c]phenazine); X = CH3, H, F, Cl, CF3)
Marina K. Kuimova; Wassim Z. Alsindi; Alexander J. Blake; E. Stephen Davies; Daniele J. Lampus; Pavel Matousek; Jonathan McMaster; Anthony W. Parker; Michael Towrie; Xue-Zhong Sun; Claire Wilson; Michael W. George; Inorganic Chemistry 47 (2008) 9857–9869; doi:10.1021/ic800753f

data_4305817
_publ_section_title
;
Probing the Solvent Dependent Photophysics of fac-[Re(CO)3(dppz-X2)Cl]
(dppz-X2= 11,12-X2-dipyrido[3,2-a:2',3'-c]phenazine); X = CH3, H, F,
Cl, CF3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9857
_journal_page_last               9869
_journal_paper_doi               10.1021/ic800753f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H8 Cl3 N4 O3 Re, 0.5(C4 H8 O)'
_chemical_formula_sum            'C23 H12 Cl3 N4 O3.5 Re'
_chemical_formula_weight         692.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.958(2)
_cell_length_b                   18.054(2)
_cell_length_c                   13.530(2)
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.25
_cell_volume                     4360.6(9)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
'enCIFer (Allen et al., 2004; PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13248
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs v2.03; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.09
_refine_diff_density_min         -1.57
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+14.15P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                4176
_reflns_number_total             4906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic800753f_si_002_1.cif
_cod_data_source_block           (3)
_cod_original_cell_volume        4360.6(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H12 Cl3 N4 O3.50 Re'
_cod_database_code               4305817