A New Family of Ru Complexes for Water Oxidation
Ruifa Zong; Randolph P. Thummel; Journal of the American Chemical Society 127 (2005) 12802–12803; doi:10.1021/ja054791m

data_4111957
_publ_section_title
;
 A New Family of Ru Complexes for Water Oxidation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12802
_journal_page_last               12803
_journal_paper_doi               10.1021/ja054791m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C37 H37 N7 O Ru 2+, 2 P F6 -, 1.5 C3 H6 O'
_chemical_formula_sum            'C41.5 H46 F12 N7 O2.5 P2 Ru'
_chemical_formula_weight         1073.86
_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                 100.510(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8445(8)
_cell_length_b                   23.8182(13)
_cell_length_c                   26.3260(14)
_cell_measurement_reflns_used    4384
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      1.57
_cell_volume                     9151.9(9)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21242
_diffrn_reflns_theta_full        23.52
_diffrn_reflns_theta_max         23.52
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark blue'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       'Thick column'
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00004(3)
_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   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.267
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+111.5915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                4594
_reflns_number_total             6975
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ja054791msi20050715_125220.cif
_cod_data_source_block           k836
_cod_original_formula_sum        'C41.50 H46 N7 O2.50 F12 P2 Ru'
_cod_database_code               4111957