A metal-organic tetrahedron as a redox vehicle to encapsulate organic dyes for photocatalytic proton reduction.
Jing, Xu; He, Cheng; Yang, Yang; Duan, Chunying; Journal of the American Chemical Society 137 (2015) 3967–3974; doi:10.1021/jacs.5b00832

data_4129343
_publ_section_title
;
 A metal-organic tetrahedron as a redox vehicle to encapsulate organic
 dyes for photocatalytic proton reduction.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3967
_journal_page_last               3974
_journal_paper_doi               10.1021/jacs.5b00832
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C42 H67 Co N16 O4 S3'
_chemical_formula_weight         1015.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.404(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7120(8)
_cell_length_b                   24.680(2)
_cell_length_c                   21.6970(18)
_cell_measurement_temperature    296(2)
_cell_volume                     5196.0(7)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.2026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36384
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0787
_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 
 [0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0150*P+(0.0100P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                3342
_reflns_number_total             8094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b00832_si_004.cif
_cod_data_source_block           co1
_cod_original_cell_volume        5195.9(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4129343