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_4072973
_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 H20 Fe2 N4 O4 S2'
_chemical_formula_weight         520.19
_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_date             2006-07-20T17:22:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.751(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8669(5)
_cell_length_b                   10.3183(4)
_cell_length_c                   15.4042(5)
_cell_measurement_reflns_used    10191
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      33.1525
_cell_measurement_theta_min      3.2949
_cell_volume                     2044.18(13)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'Sapphire 2 (CCD)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'X-CALIBUR-2 CCD 4-circle diffractometer'
_diffrn_measurement_method
;
4 omega-scans with kappa -79 deg (chi -58.3 deg), phi 0, 90, 180, 270 deg
        1 phi-scan
;
_diffrn_orient_matrix_UB_11      -0.053372777
_diffrn_orient_matrix_UB_12      -0.0166373041
_diffrn_orient_matrix_UB_13      0.0019142001
_diffrn_orient_matrix_UB_21      0.0069103036
_diffrn_orient_matrix_UB_22      -0.0149610921
_diffrn_orient_matrix_UB_23      0.0447599215
_diffrn_orient_matrix_UB_31      -0.0120390356
_diffrn_orient_matrix_UB_32      0.0649823835
_diffrn_orient_matrix_UB_33      0.0107821347
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25717
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.3
_diffrn_standards_interval_count 50
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.90803
_exptl_absorpt_correction_T_min  0.68287
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
        fragment of rhombic plate
        main faces <1 0 0>
        lateral faces <1 1 1>
        truncates <0 0 1>
        volume 0.00273 mm3
;
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3574
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061173lsi20061222_014248.cif
_cod_data_source_block           lcarb2c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4072973