Synthesis, Structure, and Photoinduced Catalysis of [FeFe]-Hydrogenase Active Site Models Covalently Linked to a Porphyrin or Metalloporphyrin Moiety†
Song, Li-Cheng; Wang, Liang-Xing; Tang, Ming-Yi; Li, Chang-Gong; Song, Hai-Bin; Hu, Qing-Mei; Organometallics 28 (2009) 3834–; doi:10.1021/om900141x

data_4069330
_publ_section_title
;
 Synthesis, Structure, and Photoinduced Catalysis of [FeFe]-Hydrogenase
 Active Site Models Covalently Linked to a Porphyrin or Metalloporphyrin
 Moiety&#x2020;
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3834
_journal_paper_doi               10.1021/om900141x
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C54 H39 Fe2 N5 O8 S2 Zn'
_chemical_formula_sum            'C54 H39 Fe2 N5 O8 S2 Zn'
_chemical_formula_weight         1127.09
_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                109.077(8)
_cell_angle_beta                 110.158(13)
_cell_angle_gamma                102.100(2)
_cell_formula_units_Z            4
_cell_length_a                   17.693(15)
_cell_length_b                   17.919(15)
_cell_length_c                   19.180(17)
_cell_measurement_reflns_used    9150
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.3
_cell_volume                     5026(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37545
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         17379
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0865
_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^)+(0.0594P)^2^+16.4189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                12810
_reflns_number_total             17379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900141x_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5026(7)
_cod_database_code               4069330