First insights into the protonation of dissymetrically disubstituted di-iron azadithiolate models of the [FeFe]H2ases active site.
Ezzaher, Salah; Orain, Pierre-Yves; Capon, Jean-François; Gloaguen, Frédéric; Pétillon, François Y; Roisnel, Thierry; Schollhammer, Philippe; Talarmin, Jean; Chemical communications (Cambridge, England)  (2008) 2547–2549; doi:10.1039/b801373j

data_7103149
_publ_section_title
;
 First insights into the protonation of dissymetrically disubstituted
 di-iron azadithiolate models of the [FeFe]H2ases active site.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2547
_journal_page_last               2549
_journal_paper_doi               10.1039/b801373j
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H19 Fe2 N3 O4 S2'
_chemical_formula_sum            'C21 H19 Fe2 N3 O4 S2'
_chemical_formula_weight         553.21
_chemical_name_common            iPr-phen
_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             2007-12-25T15:32:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.315(7)
_cell_angle_beta                 89.583(8)
_cell_angle_gamma                73.043(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4906(13)
_cell_length_b                   10.2311(15)
_cell_length_c                   12.8702(19)
_cell_measurement_reflns_used    7420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.24
_cell_measurement_wavelength     0.71073
_cell_volume                     1095.0(3)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      0.0562442
_diffrn_orient_matrix_UB_12      0.0636068
_diffrn_orient_matrix_UB_13      -0.0502828
_diffrn_orient_matrix_UB_21      -0.0728583
_diffrn_orient_matrix_UB_22      0.0281339
_diffrn_orient_matrix_UB_23      -0.0667078
_diffrn_orient_matrix_UB_31      -0.0619495
_diffrn_orient_matrix_UB_32      0.0872062
_diffrn_orient_matrix_UB_33      0.014693
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16375
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    1.55
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0237P)^2^+2.5635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                4198
_reflns_number_total             4963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801373j.txt
_cod_data_source_block           ipr-phen
_cod_database_code               7103149