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_4325483
_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            'C40 H26 Cl5 N6 O9 Re3'
_chemical_formula_weight         1470.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.731(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.002(2)
_cell_length_b                   22.581(3)
_cell_length_c                   11.2320(15)
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.42
_cell_volume                     4543.0(10)
_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      91(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'phi and omega scnas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            70514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    8.327
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.329434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.077
_refine_diff_density_min         -3.287
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0477P)^2^+89.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                4482
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200136t_si_002_2.cif
_cod_data_source_block           shelxl2
_cod_original_cell_volume        4543.0(11)
_cod_database_code               4325483