Reactions Starting from Diiron Propanedithiolate [(μ-SCH2)2CH(OH)]Fe2(CO)6Leading to Malonyl-, PPh3-, and [60]Fullerene-Containing Compounds Relevant to the Active Site of FeFe-Hydrogenases
Song, Li-Cheng; Liu, Xu-Feng; Ming, Jiang-Bo; Ge, Jian-Hua; Xie, Zhao-Jun; Hu, Qing-Mei; Organometallics 29 (2010) 610–; doi:10.1021/om9009526

data_4067430
_publ_section_title
;
 Reactions Starting from Diiron Propanedithiolate
 [(\m-SCH2)2CH(OH)]Fe2(CO)6Leading to Malonyl-, PPh3-, and
 [60]Fullerene-Containing Compounds Relevant to the Active Site of
 FeFe-Hydrogenases
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              610
_journal_paper_doi               10.1021/om9009526
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C21 H12 Fe4 O16 S4'
_chemical_formula_sum            'C21 H12 Fe4 O16 S4'
_chemical_formula_weight         871.95
_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                72.226(11)
_cell_angle_beta                 72.158(10)
_cell_angle_gamma                66.825(9)
_cell_formula_units_Z            2
_cell_length_a                   9.3710(16)
_cell_length_b                   12.755(2)
_cell_length_c                   14.676(3)
_cell_measurement_reflns_used    4185
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.5
_cell_volume                     1500.5(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14256
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.7743
_exptl_absorpt_correction_T_min  0.7151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                4277
_reflns_number_total             5273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9009526_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4067430