Acid-base equilibria of various oxidation states of aqua-ruthenium complexes with 1,10-phenanthroline-5,6-dione in aqueous media.
Fujihara, Tetsuaki; Wada, Tohru; Tanaka, Koji; Dalton transactions (Cambridge, England : 2003)  (2004) 645–652; doi:10.1039/b312310c

data_7013691
_publ_section_title
;
 Acid-base equilibria of various oxidation states of aqua-ruthenium
 complexes with 1,10-phenanthroline-5,6-dione in aqueous media.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              645
_journal_page_last               652
_journal_paper_doi               10.1039/b312310c
_journal_year                    2004
_chemical_formula_sum            'C30 H32 Cl1.5 F3 N5 O13.5 P0.5 Ru'
_chemical_formula_weight         905.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Wed Dec 24 13:50:20 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90.451(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.010(3)
_cell_length_b                   8.4218(7)
_cell_length_c                   26.360(2)
_cell_measurement_reflns_used    7142
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7327.9(11)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.2580
_diffrn_measured_fraction_theta_max 0.2580
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29185
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.66
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.751
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     456
_refine_ls_number_reflns         4272
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.0128
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                4272
_reflns_number_total             8930
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b312310c.txt
_cod_data_source_block
'[Ru(trpy)(PDA)(OH2)]_1.5(ClO4)_0.5(PF6)_3.5(H2O)'
_cod_original_cell_volume        7327(1)
_cod_original_formula_sum        'C30 H32 Cl1.50 F3 N5 O13.50 P0.50 Ru '
_cod_database_code               7013691