On an Electrode Modified by a Supramolecular Ruthenium Mixed Valence (RuII/RuIII) Diphosphine-Porphyrin Assembly
Dinelli, Luis R.; Von Poelhsitz, Gustavo; Castellano, Eduardo E.; Ellena, Javier; Galembeck, Sérgio E.; Batista, Alzir A.; Inorganic Chemistry 48 (2009) 4692–4700; doi:10.1021/ic702471d

data_4302162
_publ_section_title
;
 On an Electrode Modified by a Supramolecular Ruthenium Mixed Valence
 (RuII/RuIII) Diphosphine-Porphyrin Assembly
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4692
_journal_page_last               4700
_journal_paper_doi               10.1021/ic702471d
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H33 Cl3 N P2 Ru'
_chemical_formula_sum            'C33 H33 Cl3 N P2 Ru'
_chemical_formula_weight         712.96
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-06-01T16:39:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.259(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.194(3)
_cell_length_b                   11.0531(9)
_cell_length_c                   35.705(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      20.0
_cell_measurement_wavelength     1.54184
_cell_volume                     12366.7(19)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.15022E-1
_diffrn_orient_matrix_UB_12      -0.13033E-1
_diffrn_orient_matrix_UB_13      -0.02127
_diffrn_orient_matrix_UB_21      0.28056E-1
_diffrn_orient_matrix_UB_22      0.14518E-1
_diffrn_orient_matrix_UB_23      0.18375E-1
_diffrn_orient_matrix_UB_31      0.00237
_diffrn_orient_matrix_UB_32      -0.88344E-1
_diffrn_orient_matrix_UB_33      0.6156E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            10917
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    7.652
_exptl_absorpt_correction_T_max  0.5973
_exptl_absorpt_correction_T_min  0.3263
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.000070(5)
_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   1.03
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                8442
_reflns_number_total             10727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702471d_si_002.cif
_cod_data_source_block           s93
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4302162
_exptl_absorpt_correction_t_ave  0.4835
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1