Bio-inspired, side-on attachment of a ruthenium photosensitizer to an iron hydrogenase active site model.
Ekström, Jesper; Abrahamsson, Maria; Olson, Carol; Bergquist, Jonas; Kaynak, Filiz B.; Eriksson, Lars; Sun, Licheng; Becker, Hans-Christian; Akermark, Björn; Hammarström, Leif; Ott, Sascha; Dalton transactions (Cambridge, England : 2003)  (2006) 4599–4606; doi:10.1039/b606659c

data_7007517
_publ_section_title
;
 Bio-inspired, side-on attachment of a ruthenium photosensitizer to an
 iron hydrogenase active site model.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4599
_journal_page_last               4606
_journal_paper_doi               10.1039/b606659c
_journal_year                    2006
_chemical_formula_moiety         'C31 H29 Fe2 O5 P S2 Si'
_chemical_formula_sum            'C31 H29 Fe2 O5 P S2 Si'
_chemical_formula_weight         716.42
_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                90.09(5)
_cell_angle_beta                 92.35(7)
_cell_angle_gamma                90.09(6)
_cell_formula_units_Z            2
_cell_length_a                   13.001(13)
_cell_length_b                   8.539(5)
_cell_length_c                   14.994(10)
_cell_measurement_reflns_used    16952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.76
_cell_measurement_theta_min      4.24
_cell_volume                     1663(2)
_computing_cell_refinement       'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD(Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.681
_diffrn_measurement_device_type
'Xcalibur-3 kappa-diffractometer with Sapphire-III CCD'
_diffrn_measurement_method       '\w scans at different \f'
_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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1808
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16952
_diffrn_reflns_theta_full        31.76
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         4.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_process_details   'X-RED (Stoe, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.2356
_refine_ls_R_factor_gt           0.1015
_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^)+(0.1719P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3295
_reflns_number_gt                2716
_reflns_number_total             7707
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b606659c.txt
_cod_data_source_block           j2b2r2
_cod_database_code               7007517