New Dicarboxylic Acid Bipyridine Ligand for Ruthenium Polypyridyl Sensitization of TiO2
William B. Heuer; Hai-Long Xia; William Ward; Zhen Zhou; Wayne H. Pearson; Maxime A. Siegler; Amy A. Narducci Sarjeant; Maria Abrahamsson; Gerald J. Meyer; Inorganic Chemistry 51 (2012) 3981–3988; doi:10.1021/ic201395q

data_4328730
_publ_section_title
;
 New Dicarboxylic Acid Bipyridine Ligand for Ruthenium Polypyridyl
 Sensitization of TiO2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3981
_journal_page_last               3988
_journal_paper_doi               10.1021/ic201395q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         ' C38 H32 N6 O4 Ru, 2(F6 P) '
_chemical_formula_sum            'C38 H32 F12 N6 O4 P2 Ru'
_chemical_formula_weight         1027.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.201(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.744(4)
_cell_length_b                   30.697(11)
_cell_length_c                   12.589(4)
_cell_measurement_reflns_used    7886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      1.88
_cell_volume                     4171(2)
_computing_cell_refinement       'Apex2, (Bruker-AXS, 2007)'
_computing_data_collection       'Apex2, (Bruker-AXS, 2007)'
_computing_data_reduction        'Apex2, (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS Apex, Kappa II'
_diffrn_measurement_method       ' combination of omega and phi scans'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            74217
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
" SADABS:Area-Detector Absorption Correction, Bruker-AXS, 2005-2007' "
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       'flat plate'
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.021
_platon_squeeze_details
;
;
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0626P)^2^+4.6277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                6290
_reflns_number_total             7886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201395q_si_001_2.cif
_cod_data_source_block           Ru(bpy)2(defm)(PF6)2
_cod_original_cell_volume        4171(3)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      ' P 1 21/c 1 '
_cod_database_code               4328730