Preparation, Characterization, Redox Properties, and UV−Vis−NIR Spectra of Binuclear Ruthenium Complexes [{(Phtpy)(PPh3)2Ru}2{C⋮C−(CHCH)m−C⋮C}]n+(Phtpy = 4‘-phenyl-2,2‘:6‘,2‘ ‘-terpyridine)
Gao, Li-Bin; Liu, Sheng-Hua; Zhang, Li-Yi; Shi, Lin-Xi; Chen, Zhong-Ning; Organometallics 25 (2006) 506–; doi:10.1021/om050765l

data_4074668
_publ_section_title
;
 Preparation, Characterization, Redox Properties, and
 UV&#x2212;Vis&#x2212;NIR Spectra of Binuclear Ruthenium Complexes
 [{(Phtpy)(PPh3)2Ru}2{C&#x22EE;C&#x2212;(CHCH)m&#x2212;C&#x22EE;C}]n+(Phtpy
 =
 4&#x2018;-phenyl-2,2&#x2018;:6&#x2018;,2&#x2018;&#x00A0;&#x2018;-terpyridine)
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              506
_journal_paper_doi               10.1021/om050765l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C59 H46 F6 N3 O0.5 P3 Ru'
_chemical_formula_weight         1112.97
_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                 131.978(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.214(3)
_cell_length_b                   13.1766(8)
_cell_length_c                   28.174(2)
_cell_measurement_reflns_used    7674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0494
_cell_volume                     10822.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8941
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+30.5163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                8513
_reflns_number_total             9498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050765lsi20050903_112406.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C59 H46 F6 N3 O0.50 P3 Ru'
_cod_database_code               4074668