Effect of methylene spacers on the spectral, electrochemical, and structural properties of bis(4,4′-disubstituted-2,2′-bipyridyl) ruthenium(ii) dye analogues
Lense, Sheri; Hardcastle, Kenneth I.; MacBeth, Cora E.; Dalton Transactions  (2009) 7396–7401; doi:10.1039/b905551g

data_7002144
_publ_section_title
;
 Effect of methylene spacers on the spectral, electrochemical, and
 structural properties of
 bis(4,4&#x2032;-disubstituted-2,2&#x2032;-bipyridyl) ruthenium(ii) dye
 analogues
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7396
_journal_page_last               7401
_journal_paper_doi               10.1039/b905551g
_journal_year                    2009
_chemical_formula_moiety         'C38 H40 N6 O8 Ru S2'
_chemical_formula_sum            'C38 H40 N6 O8 Ru S2'
_chemical_formula_weight         873.95
_chemical_melting_point          decomp.
_chemical_name_common
'Bis(2,2'-bipyridine-4,4'-di(methyl propionate) (NCS)2 Ru(ii)'
_chemical_name_systematic
'Bis(2,2'-bipyridine-4,4'-di(methyl propionate) (NCS)2 Ru(II)'
_chemical_properties_physical    'hygroscopic, photo-sensitive'
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.297(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.507(3)
_cell_length_b                   15.487(2)
_cell_length_c                   17.678(2)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.17
_cell_measurement_theta_min      3.12
_cell_volume                     7753.8(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15363
_diffrn_reflns_theta_full        63.68
_diffrn_reflns_theta_max         63.68
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.783
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_recrystallization_method 'acetonitrile and ether'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                2842
_reflns_number_total             5353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905551g.txt
_cod_data_source_block           sl98s
_cod_original_cell_volume        7753.6(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7002144