Ruthenium-terpyridine complexes with multiple ethynylpyrenyl or ethynyltoluyl subunits: X-ray structure, redox, and spectroscopic properties.
Goze, Christine; Sabatini, Cristiana; Barbieri, Andrea; Barigelletti, Francesco; Ziessel, Raymond; Inorganic chemistry 46 (2007) 7341–7350; doi:10.1021/ic070149c

data_4338883
_publ_section_title
;
 Ruthenium-terpyridine complexes with multiple ethynylpyrenyl or
 ethynyltoluyl subunits: X-ray structure, redox, and spectroscopic
 properties.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7341
_journal_page_last               7350
_journal_paper_doi               10.1021/ic070149c
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'chemical synthesis'
_chemical_formula_structural     '[Ru C102 N6 H54]2+, 2(PF6)-,(C7H8)'
_chemical_formula_sum            'C123 H78 F12 N6 P2 Ru'
_chemical_formula_weight         2030.92
_chemical_name_common            'Ru(II) complex, toluene solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.97(5)
_cell_angle_beta                 108.77(5)
_cell_angle_gamma                107.19(5)
_cell_formula_units_Z            2
_cell_length_a                   17.131(3)
_cell_length_b                   18.134(3)
_cell_length_c                   18.725(3)
_cell_measurement_temperature    177(2)
_cell_volume                     4659(5)
_computing_cell_refinement       'DENZO-HKL (Otwinowski,1997)'
_computing_data_reduction        'CCP4   (CCP4,1994)'
_computing_molecular_graphics    'R3M (Riche,1983), ORTEP (Johnson,1965)'
_computing_publication_material  'SHELX-93   (Sheldrick,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      177(2)
_diffrn_measurement_device       ' Mar345 image plate system'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'curvator miror Si (III)'
_diffrn_radiation_source         monochromatic
_diffrn_radiation_type           'synchrotron DCI'
_diffrn_radiation_wavelength     0.97200
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27608
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  120
_diffrn_standards_number         27608
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/esd_mean        0.018
_refine_ls_shift/su_max          0.090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1753P)^2^+13.9268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2792
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                5079
_reflns_number_total             7693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070149c-file001.cif
_cod_data_source_block           RU(II)-complex-CG96
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1753P)^2^+13.9268P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1753P)^2^+13.9268P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4658(3)
_cod_database_code               4338883