Synthesis of Carboxylic Acid-Modified [FeFe]-Hydrogenase Model Complexes Amenable to Surface Immobilization
Thomas, Christine M.; Rüdiger, Olaf; Liu, Tianbiao; Carson, Cody E.; Hall, Michael B.; Darensbourg, Marcetta Y.; Organometallics 26 (2007) 3976–; doi:10.1021/om7003354

data_4073446
_publ_section_title
;
 Synthesis of Carboxylic Acid-Modified [FeFe]-Hydrogenase Model Complexes
 Amenable to Surface Immobilization
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3976
_journal_paper_doi               10.1021/om7003354
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C20 H19 Fe2 N O8 S2'
_chemical_formula_weight         577.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 104.516(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.701(9)
_cell_length_b                   26.87(2)
_cell_length_c                   9.429(8)
_cell_measurement_temperature    273(2)
_cell_volume                     2379(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.3907
_diffrn_reflns_av_sigmaI/netI    0.1988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22613
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.800
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1470
_refine_diff_density_max         1.119
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.271
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                3799
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7003354-file001.cif
_cod_data_source_block           ct04
_cod_original_cell_volume        2379(4)
_cod_database_code               4073446