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_4329410
_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_moiety
; 
Ru(C32H29N7Cl) .(ClO4) .1/2(CH3CN)
;
_chemical_formula_sum            'C33 H30.5 Cl2 N7.5 O4 Ru'
_chemical_formula_weight         768.12
_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-97
_cell_angle_alpha                78.695(3)
_cell_angle_beta                 81.211(2)
_cell_angle_gamma                72.176(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8351(10)
_cell_length_b                   13.8215(17)
_cell_length_c                   15.3083(18)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1736.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker CCD Detector'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7838
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT ver 7.34; Bruker SADABS'
_exptl_crystal_colour            gloden
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.092
_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     441
_refine_ls_number_reflns         7838
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                5727
_reflns_number_total             7838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202459g_si_002.cif
_cod_data_source_block           ckc1
_cod_original_formula_sum        'C33 H30.50 Cl2 N7.50 O4 Ru'
_cod_database_code               4329410