Activation of Alkenes and H2 by [Fe]-H2ase Model Complexes
Xuan Zhao; Chao-Yi Chiang; Matthew L. Miller; Marilyn V. Rampersad; Marcetta Y. Darensbourg; Journal of the American Chemical Society 125 (2003) 518–524; doi:10.1021/ja0280168

data_4113385
_publ_section_title
;
 Activation of Alkenes and H2 by [Fe]-H2ase Model Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              518
_journal_page_last               524
_journal_paper_doi               10.1021/ja0280168
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C14 H28 F6 Fe2 N O3 P3 S2'
_chemical_formula_weight         641.10
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.112(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.516(4)
_cell_length_b                   28.565(6)
_cell_length_c                   10.116(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5061.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.1663
_diffrn_reflns_av_sigmaI/netI    0.2975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31847
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.561
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             2608
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.688
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.688
_refine_ls_R_factor_all          0.2285
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.676
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1829P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2816
_reflns_number_gt                3656
_reflns_number_total             11635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0280168-3_s1_1.cif
_cod_data_source_block           xz6bmb
_cod_original_cell_volume        5061.8(17)
_cod_database_code               4113385