N-Heterocyclic Carbene Ligands in Nonsymmetric Diiron Models of Hydrogenase Active Sites
Morvan, Didier; Capon, Jean-François; Gloaguen, Frédéric; Le Goff, Alan; Marchivie, Mathieu; Michaud, François; Schollhammer, Philippe; Talarmin, Jean; Yaouanc, Jean-Jacques; Pichon, Roger; Kervarec, Nelly; Organometallics 26 (2007) 2042–; doi:10.1021/om061173l

data_4072974
_publ_section_title
;
 N-Heterocyclic Carbene Ligands in Nonsymmetric Diiron Models of
 Hydrogenase Active Sites
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2042
_journal_paper_doi               10.1021/om061173l
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C17 H21 B Cl2 F4 Fe2 N4 O4 S2'
_chemical_formula_weight         678.91
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-11-17T15:31:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 124.231(4)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   13.9259(6)
_cell_length_b                   13.7185(5)
_cell_length_c                   16.7211(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2641.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30889
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+3.2566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                4102
_reflns_number_total             4481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061173lsi20061222_014312.cif
_cod_data_source_block           lcarb2h
_cod_original_cell_volume        2641.09(18)
_cod_database_code               4072974