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_4339635
_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         'C39 H35 Fe2 N O4 P2 S2'
_chemical_formula_sum            'C39 H35 Fe2 N O4 P2 S2'
_chemical_formula_weight         819.44
_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             2007-05-09T16:59:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.859(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0438(6)
_cell_length_b                   22.4200(14)
_cell_length_c                   14.8519(9)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.0677
_cell_measurement_theta_min      2.7203
_cell_volume                     3651.0(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'K-geometry diffractometer, CCD detector'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method
;
        stepped phi-scan over 360 deg
;
_diffrn_orient_matrix_UB_11      0.0365949144
_diffrn_orient_matrix_UB_12      0.0102967813
_diffrn_orient_matrix_UB_13      0.0394344421
_diffrn_orient_matrix_UB_21      -0.0295879554
_diffrn_orient_matrix_UB_22      0.0281108313
_diffrn_orient_matrix_UB_23      -0.0045223165
_diffrn_orient_matrix_UB_31      -0.0443835423
_diffrn_orient_matrix_UB_32      -0.0102390669
_diffrn_orient_matrix_UB_33      0.027164441
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14883
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.84
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate // (0 0 1)'
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3151
_reflns_number_total             4968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701327w-file005.cif
_cod_data_source_block           sez11-b
_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               4339635