Photochemistry and Photophysics of a Pd(II) Metalloporphyrin: Re(I) Tricarbonyl Bipyridine Molecular Dyad and its Activity Toward the Photoreduction of CO2 to CO
Jacob Schneider; Khuong Q. Vuong; James A. Calladine; Xue-Zhong Sun; Adrian C. Whitwood; Michael W. George; Robin N. Perutz; Inorganic Chemistry 50 (2011) 11877–11889; doi:10.1021/ic200243y

data_4326952
_publ_section_title
;
 Photochemistry and Photophysics of a Pd(II) Metalloporphyrin: Re(I)
 Tricarbonyl Bipyridine Molecular Dyad and its Activity Toward the
 Photoreduction of CO2 to CO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11877
_journal_page_last               11889
_journal_paper_doi               10.1021/ic200243y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H37 N8 O4 Pd Re S, C6 H6'
_chemical_formula_sum            'C66 H43 N8 O4 Pd Re S'
_chemical_formula_weight         1336.74
_chemical_name_systematic
; 
 ? 
;
_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                91.932(2)
_cell_angle_beta                 94.160(2)
_cell_angle_gamma                105.874(3)
_cell_formula_units_Z            2
_cell_length_a                   9.401(2)
_cell_length_b                   12.936(3)
_cell_length_c                   23.410(5)
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.65
_cell_volume                     2726.9(10)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logics diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21523
_diffrn_reflns_theta_full        24.16
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+7.3461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                6758
_reflns_number_total             9303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200243y_si_002.cif
_cod_data_source_block           ssi1051
_cod_database_code               4326952