Evidence for the Formation of Terminal Hydrides by Protonation of an Asymmetric Iron Hydrogenase Active Site Mimic
Salah Ezzaher; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Roger Pichon; Nelly Kervarec; Inorganic Chemistry 46 (2007) 3426–3428; doi:10.1021/ic0703124

data_4308249
_publ_section_title
;
Evidence for the Formation of Terminal Hydrides by Protonation of an
Asymmetric Iron Hydrogenase Active Site Mimic
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3426
_journal_page_last               3428
_journal_paper_doi               10.1021/ic0703124
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C33.5 H32 B Cl F4 Fe2 O4 P2 S2'
_chemical_formula_weight         858.61
_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                90.000(3)
_cell_angle_beta                 95.608(3)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   11.9437(4)
_cell_length_b                   9.6134(3)
_cell_length_c                   31.1947(10)
_cell_measurement_temperature    170(2)
_cell_volume                     3564.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34050
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0473P)^2^+1.6193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                5792
_reflns_number_total             7334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0703124-file002.cif
_cod_data_source_block           sez5-q
_cod_original_formula_sum        'C33.50 H32 B Cl F4 Fe2 O4 P2 S2'
_cod_database_code               4308249