A photoactive basket-like metal-organic tetragon worked as an enzymatic molecular flask for light driven H2 production
Cheng He; Jian Wang; Liang Zhao; Tao Liu; Jing Zhang; Chunying Duan; Chem.Commun. 49 (2013) 627–; doi:10.1039/c2cc37853a

data_7108762
_publ_section_title
;
 A photoactive basket-like metal-organic tetragon worked as an enzymatic
 molecular flask for light driven H2 production
;
_journal_name_full               Chem.Commun.
_journal_page_first              627
_journal_paper_doi               10.1039/c2cc37853a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C222 H238 Ce4 N42 O44'
_chemical_formula_weight         4759.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.943(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.452(7)
_cell_length_b                   21.717(4)
_cell_length_c                   35.226(7)
_cell_measurement_temperature    293(2)
_cell_volume                     27549(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0932
_diffrn_reflns_av_sigmaI/netI    0.1887
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67910
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         24206
_refine_ls_number_restraints     688
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                8128
_reflns_number_total             24206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37853a.txt
_cod_data_source_block           Ce-ZL
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108762