The Active Site Model for Iron-Only Hydrogenases Coordinatively Bonded to a Metalloporphyrin Photosensitizer
Song, Li-Cheng; Tang, Ming-Yi; Mei, Shu-Zhen; Huang, Jin-Hua; Hu, Qing-Mei; Organometallics 26 (2007) 1575–; doi:10.1021/om070133u

data_4073172
_publ_section_title
;
 The Active Site Model for Iron-Only Hydrogenases Coordinatively Bonded to
 a Metalloporphyrin Photosensitizer
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1575
_journal_paper_doi               10.1021/om070133u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C70 H44 Cl4 Fe2 N6 O7 S2 Zn'
_chemical_formula_sum            'C70 H44 Cl4 Fe2 N6 O7 S2 Zn'
_chemical_formula_weight         1464.10
_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                94.493(4)
_cell_angle_beta                 98.338(4)
_cell_angle_gamma                107.800(4)
_cell_formula_units_Z            2
_cell_length_a                   11.076(3)
_cell_length_b                   11.521(3)
_cell_length_c                   27.595(7)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.5
_cell_volume                     3289.1(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25898
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         12850
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                6966
_reflns_number_total             12850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070133usi20070210_110733.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3289.0(15)
_cod_database_code               4073172