Photochemical CO2-reduction catalyzed by mono- and dinuclear phenanthroline-extended tetramesityl porphyrin complexes.
Matlachowski, Corinna; Schwalbe, Matthias; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6480–6489; doi:10.1039/c4dt03846k

data_7034356
_publ_section_title
;
 Photochemical CO2-reduction catalyzed by mono- and dinuclear
 phenanthroline-extended tetramesityl porphyrin complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6480
_journal_page_last               6489
_journal_paper_doi               10.1039/c4dt03846k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C93 H91 Cd8 N3 O3 S15'
_chemical_formula_weight         2678.79
_chemical_name_systematic        'Cd8S(SPh)14(DMF)3 cluster'
_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
_audit_update_record
;
2014-12-25 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.8390(10)
_cell_angle_beta                 96.9180(10)
_cell_angle_gamma                105.8390(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9033(3)
_cell_length_b                   18.5803(3)
_cell_length_c                   21.1933(4)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.38
_cell_volume                     5189.06(17)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD 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  0.0321
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96974
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.7199
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         23752
_refine_ls_number_restraints     1065
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+5.6607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                16917
_reflns_number_total             23752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03846k2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7034356--7034357.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7034356