Dynamic ligation at the first amine-coordinated iron hydrogenase active site mimic
Sascha Ott; Jesper Ekstrom; Reiner Lomoth; Lennart Schwartz; Chemical Communications  (2006) –; doi:10.1039/b608260b

data_7101478
_publ_section_title
;
Dynamic ligation at the first amine-coordinated iron
hydrogenase active site mimic
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b608260b
_journal_year                    2006
_chemical_formula_moiety         'C11 H15 Fe2 N O5 S2'
_chemical_formula_sum            'C11 H15 Fe2 N O5 S2'
_chemical_formula_weight         417.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.856(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2794(12)
_cell_length_b                   13.6313(14)
_cell_length_c                   12.1349(13)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      4.1
_cell_volume                     1706.4(3)
_computing_cell_refinement       'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD(Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type
'Xcalibur-3 kappa-diffractometer with Sapphire-III CCD'
_diffrn_measurement_method       '\w scans at different \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28673
_diffrn_reflns_theta_full        33.06
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         3.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red (Stoe, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3597
_reflns_number_total             5528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b608260b.txt
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7101478