Influence of a Pendant Amine in the Second Coordination Sphere on Proton Transfer at a Dissymmetrically Disubstituted Diiron System Related to the [2Fe]H Subsite of [FeFe]H2ase
Salah Ezzaher; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Nelly Kervarec; Inorganic Chemistry 48 (2009) 2–4; doi:10.1021/ic801369u

data_4301090
_publ_contact_author_address
;Laboratoire de chimie,
electrochimie moleculaire et chimie analytique (UMR 6521)
Universite de Bretagne occidentale
6, avenue Victor Le Gorgeu
CS 93837
F-29238 BREST cedex 3
FRANCE 
;
_publ_contact_author_email       philippe.schollhammer@univ-brest.fr
_publ_contact_author_name        'Schollhammer, Philippe'
_publ_section_title
;
Influence of a Pendant Amine in the Second Coordination Sphere on Proton
Transfer at a Dissymmetrically Disubstituted Diiron System Related to the
[2Fe]H Subsite of [FeFe]H2ase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2
_journal_page_last               4
_journal_paper_doi               10.1021/ic801369u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H33 Fe2 N O4 P2 S2'
_chemical_formula_sum            'C34 H33 Fe2 N O4 P2 S2'
_chemical_formula_weight         757.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2008-04-23T16:34:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.16(2)
_cell_angle_beta                 74.89(2)
_cell_angle_gamma                60.26(3)
_cell_formula_units_Z            2
_cell_length_a                   11.142(4)
_cell_length_b                   11.212(3)
_cell_length_c                   16.449(3)
_cell_measurement_reflns_used    702
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.8741
_cell_measurement_theta_min      3.2295
_cell_volume                     1720.4(10)
_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      300(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method
;
stepped phi-scan over 360 deg.,
step 1 deg., exposure time 90 s,
detector distance 45 mm, detector angle 0 deg
;
_diffrn_orient_matrix_UB_11      -0.0183774725
_diffrn_orient_matrix_UB_12      0.0524235066
_diffrn_orient_matrix_UB_13      0.0268290765
_diffrn_orient_matrix_UB_21      -0.0638929552
_diffrn_orient_matrix_UB_22      -0.0017927281
_diffrn_orient_matrix_UB_23      0.019279192
_diffrn_orient_matrix_UB_31      0.034411187
_diffrn_orient_matrix_UB_32      -0.0508521372
_diffrn_orient_matrix_UB_33      0.0301612678
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1911
_diffrn_reflns_av_unetI/netI     0.1944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9457
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         3.23
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_interval_count 50
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate // (100)'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0782
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                1492
_reflns_number_total             2515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801369u_si_002_1.cif
_cod_data_source_block           kl1-a-compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1720.6(8)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4301090