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_4073447
_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            'C17 H23 Fe2 O12 P S2'
_chemical_formula_weight         626.16
_chemical_name_common            'diron hexacarbonyl'
_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                98.805(3)
_cell_angle_beta                 92.008(3)
_cell_angle_gamma                117.698(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3065(16)
_cell_length_b                   8.7654(16)
_cell_length_c                   19.337(4)
_cell_measurement_reflns_used    7460
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.7
_cell_volume                     1222.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        saint
_computing_molecular_graphics    pov
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.643
_diffrn_measured_fraction_theta_max 0.643
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7468
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.7093
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                2894
_reflns_number_total             3935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7003354-file001.cif
_cod_data_source_block           leo2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073447