A New Class of Functionalized Terpyridyl Ligands as Building Blocks for Photosensitized Supramolecular Architectures. Synthesis, Structural, and Electronic Characterizations
Philippe Lainé; Fethi Bedioui; Philippe Ochsenbein; Valérie Marvaud; Michel Bonin; Edmond Amouyal; Journal of the American Chemical Society 124 (2002) 1364–1377; doi:10.1021/ja011069p

data_4114613
_publ_section_title
;
 A New Class of Functionalized Terpyridyl Ligands as Building Blocks for
 Photosensitized Supramolecular Architectures. Synthesis, Structural, and
 Electronic Characterizations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1364
_journal_page_last               1377
_journal_paper_doi               10.1021/ja011069p
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety
'C53 H38 N7 Ru ,(P F6)3 ,(C2 H3 N)0.8,(H2 O)0.5'
_chemical_formula_sum            'C54.6 H38 F18 N7.8 O0.5 P3 Ru'
_chemical_formula_weight         1347.31
_chemical_name_common            P0A/Ru
_chemical_name_systematic
;
 ?
;
_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                82.82(3)
_cell_angle_beta                 75.68(3)
_cell_angle_gamma                82.19(3)
_cell_formula_units_Z            2
_cell_length_a                   14.366(3)
_cell_length_b                   14.570(3)
_cell_length_c                   14.677(3)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      2.35
_cell_volume                     2935.6(11)
_computing_cell_refinement       'STOE IPDS'
_computing_data_collection       'STOE IPDS'
_computing_data_reduction        'STOE IPDS'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       '/f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18176
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    none
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.165
_refine_ls_goodness_of_fit_obs   1.322
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      1.137
_refine_ls_restrained_S_obs      1.278
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_obs          0.0617
_refine_ls_shift/esd_max         -0.040
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1503
_refine_ls_wR_factor_obs         0.1384
_reflns_number_observed          4920
_reflns_number_total             7203
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja011069p_2.cif
_cod_data_source_block           P0A/Ru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] 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^)+(0.0600P)^2^+0.0000P] 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        2935.6(10)
_cod_original_formula_sum        'C54.60 H38 F18 N7.80 O0.50 P3 Ru'
_cod_database_code               4114613