Electrochemiluminescence of Ruthenium(II) Complexes Functionalized with Crown Ether Pendants and Effects of Cation Binding
Mei-Jin Li; Zuofeng Chen; Nianyong Zhu; Vivian Wing-Wah Yam; Yanbing Zu; Inorganic Chemistry 47 (2008) 1218–1223; doi:10.1021/ic7019582

data_4304464
_publ_section_title
;
Electrochemiluminescence of Ruthenium(II) Complexes Functionalized with
Crown Ether Pendants and Effects of Cation Binding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1218
_journal_page_last               1223
_journal_paper_doi               10.1021/ic7019582
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C50 H40 Cl2 Ru1'
_chemical_formula_sum            'C42 H44.25 Cl3 N8.75 O11.5 Ru'
_chemical_formula_weight         1063.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.258(6)
_cell_length_b                   15.656(3)
_cell_length_c                   20.218(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     9578(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1413
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28802
_diffrn_reflns_theta_full        25.61
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7634
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                3979
_reflns_number_total             7634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7019582-file001.cif
_cod_data_source_block           mar1341a
_cod_original_formula_sum        'C42 H44.25 Cl3 N8.75 O11.50 Ru'
_cod_database_code               4304464