Electron-transfer-catalyzed rearrangement of unsymmetrically substituted diiron dithiolate complexes related to the active site of the [FeFe]-hydrogenases.
Ezzaher, Salah; Capon, Jean-François; Gloaguen, Frédéric; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean; Inorganic chemistry 46 (2007) 9863–9872; doi:10.1021/ic701327w

data_4339634
_publ_section_title
;
 Electron-transfer-catalyzed rearrangement of unsymmetrically substituted
 diiron dithiolate complexes related to the active site of the
 [FeFe]-hydrogenases.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9863
_journal_page_last               9872
_journal_paper_doi               10.1021/ic701327w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C35 H35 Fe2 N O4 P2 S2, C H2 CL2'
_chemical_formula_sum            'C36 H37 Cl2 Fe2 N O4 P2 S2'
_chemical_formula_weight         856.33
_chemical_name_systematic
;
 azadithiolate complex
;
_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             2007-06-14T16:07:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.029(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1813(7)
_cell_length_b                   22.9345(15)
_cell_length_c                   15.1949(10)
_cell_measurement_reflns_used    3270
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.5594
_cell_measurement_theta_min      2.9855
_cell_volume                     3858.3(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_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                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'K-geometry diffractometer, CCD detector'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method
;
        stepped phi-scan over 180 deg
;
_diffrn_orient_matrix_UB_11      0.0168397923
_diffrn_orient_matrix_UB_12      0.0016920009
_diffrn_orient_matrix_UB_13      0.0467090589
_diffrn_orient_matrix_UB_21      -0.034158346
_diffrn_orient_matrix_UB_22      -0.0254880681
_diffrn_orient_matrix_UB_23      0.0055346238
_diffrn_orient_matrix_UB_31      0.0514901776
_diffrn_orient_matrix_UB_32      -0.0174374566
_diffrn_orient_matrix_UB_33      -0.0033894911
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.105
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9335
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.7907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism, axis [1 0 0]'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                3465
_reflns_number_total             5389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701327w-file006.cif
_cod_data_source_block           sez15-b0
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4339634