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_7106936
_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            'C50 H38 Fe3 O5.5 P2 S4'
_chemical_formula_weight         1084.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.520(16)
_cell_length_b                   13.484(9)
_cell_length_c                   30.207(18)
_cell_measurement_temperature    150(2)
_cell_volume                     10359(11)
_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 0.991
_diffrn_measured_fraction_theta_max 0.942
_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  0.2646
_diffrn_reflns_av_sigmaI/netI    0.3200
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41674
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0092(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.2394
_refine_ls_R_factor_gt           0.1027
_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^)+(0.0984P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2551
_reflns_number_gt                5012
_reflns_number_total             12131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc13249k.txt
_cod_data_source_block           str0732
_cod_original_cell_volume        10360(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C50 H38 Fe3 O5.50 P2 S4'
_cod_database_code               7106936