Examples of Reductive Azo Cleavage and Oxidative Azo Bond Formation on Re2(CO)10 Template: Isolation and Characterization of Re(III) Complexes of New Azo-Aromatic Ligands
Nanda D. Paul; Subhas Samanta; Tapan K. Mondal; Sreebrata Goswami; Inorganic Chemistry 50 (2011) 7886–7893; doi:10.1021/ic201200r

data_4325968
_publ_section_title
;
 Examples of Reductive Azo Cleavage and Oxidative Azo Bond Formation on
 Re2(CO)10 Template: Isolation and Characterization of Re(III) Complexes
 of New Azo-Aromatic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7886
_journal_page_last               7893
_journal_paper_doi               10.1021/ic201200r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C47 H66 N5 O3 Re, C O'
_chemical_formula_sum            'C48 H66 N5 O4 Re'
_chemical_formula_weight         963.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                94.595(14)
_cell_angle_beta                 92.864(16)
_cell_angle_gamma                102.871(14)
_cell_formula_units_Z            2
_cell_length_a                   10.579(6)
_cell_length_b                   12.786(7)
_cell_length_c                   18.829(11)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      1.1
_cell_volume                     2469(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8364
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  0.7050
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0888P)^2^+4.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                6217
_reflns_number_total             8364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201200r_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4325968