Complete Family of Mono-, Bi-, and Trinuclear ReI(CO)3Cl Complexes of the Bridging Polypyridyl Ligand 2,3,8,9,14,15-Hexamethyl-5,6,11,12,17,18-hexaazatrinapthalene: Syn/Anti Isomer Separation, Characterization, and Photophysics
Michael G. Fraser; Charlotte A. Clark; Raphael Horvath; Samuel J. Lind; Allan G. Blackman; Xue-Zhong Sun; Michael W. George; Keith C. Gordon; Inorganic Chemistry 50 (2011) 6093–6106; doi:10.1021/ic200136t

data_4325482
_publ_section_title
;
 Complete Family of Mono-, Bi-, and Trinuclear ReI(CO)3Cl Complexes of the
 Bridging Polypyridyl Ligand
 2,3,8,9,14,15-Hexamethyl-5,6,11,12,17,18-hexaazatrinapthalene: Syn/Anti
 Isomer Separation, Characterization, and Photophysics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6093
_journal_page_last               6106
_journal_paper_doi               10.1021/ic200136t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C38 H26 Cl8 N6 O6 Re2'
_chemical_formula_weight         1318.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.732(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.274(6)
_cell_length_b                   17.815(6)
_cell_length_c                   18.039(7)
_cell_measurement_reflns_used    5753
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.48
_cell_volume                     4344(3)
_computing_cell_refinement       'ApexII and SAINT (Bruker, 2001)'
_computing_data_collection       'ApexII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'phi and omega 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50489
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    6.113
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.635424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       Block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+17.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                7358
_reflns_number_total             8074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200136t_si_002_1.cif
_cod_data_source_block           shelxl
_cod_database_code               4325482