Ruthenium Terpyridine Complexes Containing a Pyrrole-Tagged 2,2'-Dipyridylamine Ligand-Synthesis, Crystal Structure, and Electrochemistry
Kwong-Chak Cheung; Peng Guo; Ming-Him So; Zhong-Yuan Zhou; Lawrence Yoon Suk Lee; Kwok-Yin Wong; Inorganic Chemistry 51 (2012) 6468–6475; doi:10.1021/ic202459g

data_4329411
_publ_contact_author
;
 Professor Kwok-Yin Wong 
;
_publ_contact_author_email
;
bckywong@polyu.edu.hk
;
_publ_section_title
;
 Ruthenium Terpyridine Complexes Containing a Pyrrole-Tagged
 2,2'-Dipyridylamine Ligand-Synthesis, Crystal Structure, and
 Electrochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6468
_journal_page_last               6475
_journal_paper_doi               10.1021/ic202459g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C34 H35 F6 N7 O9 Ru S2'
_chemical_formula_weight         964.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7179(6)
_cell_length_b                   15.9440(11)
_cell_length_c                   25.4223(14)
_cell_measurement_reflns_used    4177
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.46
_cell_volume                     3923.8(4)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1673
_diffrn_reflns_av_sigmaI/netI    0.1624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47572
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT ver 7.34; Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      0
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9534
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                4159
_reflns_number_total             9534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202459g_si_003.cif
_cod_data_source_block           gary91
_cod_database_code               4329411