Bio-inspired hydrogenase models: mixed-valence triion complexes as proton reduction catalysts
Shishir Ghosh; Graeme Hogarth; Katherine B.Holt; Shariff E. Kabir; Ahibur Rahaman; David G. Unwin; Chem.Commun. 47 (2011) 11222–; doi:10.1039/c1cc13249k

data_7106937
_publ_section_title
;
 Bio-inspired hydrogenase models: mixed-valence triion complexes as proton
 reduction catalysts
;
_journal_name_full               Chem.Commun.
_journal_page_first              11222
_journal_paper_doi               10.1039/c1cc13249k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C28 H23 Fe3 O6 P S4'
_chemical_formula_weight         782.22
_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                90.571(7)
_cell_angle_beta                 90.498(14)
_cell_angle_gamma                109.469(8)
_cell_formula_units_Z            2
_cell_length_a                   8.799(5)
_cell_length_b                   11.268(6)
_cell_length_c                   16.543(9)
_cell_measurement_temperature    150(2)
_cell_volume                     1546.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12859
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+23.3869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2787
_reflns_number_gt                5013
_reflns_number_total             6918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc13249k.txt
_cod_data_source_block           str0734
_cod_original_cell_volume        1546.2(14)
_cod_original_sg_symbol_H-M      P1bar
_cod_database_code               7106937