Mononuclear Ruthenium(II) Complexes That Catalyze Water Oxidation
Huan-Wei Tseng; Ruifa Zong; James T. Muckerman; Randolph Thummel; Inorganic Chemistry 47 (2008) 11763–11773; doi:10.1021/ic8014817

data_4306659
_publ_section_title
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Mononuclear Ruthenium(II) Complexes That Catalyze Water Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11763
_journal_page_last               11773
_journal_paper_doi               10.1021/ic8014817
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C28 H20 N6 Cl Ru +, P F6 -, 0.5 H2 O'
_chemical_formula_sum            'C28 H21 Cl F6 N6 O0.5 P Ru'
_chemical_formula_weight         731.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.8331(11)
_cell_length_b                   8.7588(3)
_cell_length_c                   21.1705(8)
_cell_measurement_reflns_used    8130
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.92
_cell_volume                     5531.9(3)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13687
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark violet'
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular column'
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.4597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                3045
_reflns_number_total             5129
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic8014817_si_002.cif
_cod_data_source_block           Ru
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C28 H21 Cl F6 N6 O0.50 P Ru'
_cod_database_code               4306659