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_7007516
_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_sum            'C47 H42 Br2 Fe2 O5 P2 S2'
_chemical_formula_weight         1084.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.750(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3219(9)
_cell_length_b                   22.8707(16)
_cell_length_c                   22.4947(17)
_cell_measurement_reflns_used    32469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.38
_cell_measurement_theta_min      3.68
_cell_volume                     4762.6(7)
_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 0.798
_diffrn_measured_fraction_theta_max 0.798
_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  0.1008
_diffrn_reflns_av_sigmaI/netI    0.3943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32469
_diffrn_reflns_theta_full        33.38
_diffrn_reflns_theta_max         33.38
_diffrn_reflns_theta_min         3.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         14784
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.3178
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                3150
_reflns_number_total             14784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b606659c.txt
_cod_data_source_block           run1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007516