H/D Exchange Reactions in Dinuclear Iron Thiolates as Activity Assay Models of Fe-H2ase
Xuan Zhao; Irene P. Georgakaki; Matthew L. Miller; Jason C. Yarbrough; Marcetta Y. Darensbourg; Journal of the American Chemical Society 123 (2001) 9710–9711; doi:10.1021/ja0167046

data_4115712
_publ_section_title
;
 H/D Exchange Reactions in Dinuclear Iron Thiolates as Activity Assay
 Models of Fe-H2ase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9710
_journal_page_last               9711
_journal_paper_doi               10.1021/ja0167046
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C13 H25 F6 Fe2 O4 P3 S2'
_chemical_formula_weight         628.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3060(8)
_cell_length_b                   18.0371(11)
_cell_length_c                   20.5305(13)
_cell_measurement_temperature    110(2)
_cell_volume                     4777.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29016
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.654
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             2544
_refine_diff_density_max         4.657
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10827
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                6668
_reflns_number_total             10827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0167046_s3_2.cif
_cod_data_source_block           (compound3H+)ipg4mb
_cod_database_code               4115712