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_4113386
_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            'C15 H26 F3 Fe2 O7 P2 S3'
_chemical_formula_weight         645.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                117.955(4)
_cell_angle_beta                 97.071(4)
_cell_angle_gamma                91.898(4)
_cell_formula_units_Z            4
_cell_length_a                   11.046(2)
_cell_length_b                   16.325(4)
_cell_length_c                   16.485(4)
_cell_measurement_temperature    110(2)
_cell_volume                     2591.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11591
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.538
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1316
_refine_diff_density_max         2.606
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          1.389
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                5301
_reflns_number_total             7398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0280168-3_s1_2.cif
_cod_data_source_block           mdxzb
_cod_original_cell_volume        2591.6(10)
_cod_database_code               4113386