Enhanced Photochemical Hydrogen Production by a Molecular Diiron Catalyst Incorporated into a Metal-Organic Framework
Sonja Pullen; Honghan Fei; Andreas Orthaber; Seth M. Cohen; Sascha Ott; Journal of the American Chemical Society 135 (2013) 16997–17003; doi:10.1021/ja407176p

data_4121106
_publ_contact_author_address
;Department of Chemistry, \%Angstr\"om Laboratories, 
Uppsala University.
Box 523, 75120 Uppsala, 
Sweden.      
;
_publ_contact_author_email       sascha.ott@kemi.uu.se
_publ_contact_author_fax         '+46 (0)18 - 471 6844'
_publ_contact_author_name        'Sascha Ott'
_publ_contact_author_phone       '+46 (0)18 - 471 7340'
_publ_section_title
;
 Enhanced Photochemical Hydrogen Production by a Molecular Diiron Catalyst
 Incorporated into a Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16997
_journal_page_last               17003
_journal_paper_doi               10.1021/ja407176p
_journal_volume                  135
_journal_year                    2013
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C14 H4 Fe2 O10 S2, C5 H12'
_chemical_formula_sum            'C19 H16 Fe2 O10 S2'
_chemical_formula_weight         580.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 107.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.641(7)
_cell_length_b                   9.564(5)
_cell_length_c                   20.250(10)
_cell_measurement_reflns_used    4431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      1.69
_cell_volume                     2336(2)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\w -scan'
_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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34815
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.370
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1485
_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^)+(0.0535P)^2^+96.0107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3283
_refine_ls_wR_factor_ref         0.3398
_reflns_number_gt                4431
_reflns_number_total             5831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja407176p_si_002.cif
_cod_data_source_block           Compound
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4121106