Syntheses, crystal structures, photophysics and cation-binding studies of luminescent functionalized ruthenium polypyridine complexes with orthometallated aminocarbene ligands
Yam, Vivian Wing-Wah; Ko, Chi-Chiu; Chu, Ben Wai-Kin; Zhu, Nianyong; Dalton Transactions  (2003) 3914–; doi:10.1039/b307429c

data_7013403
_publ_section_title
;
 Syntheses, crystal structures, photophysics and cation-binding studies
 of luminescent functionalized ruthenium polypyridine complexes with
 orthometallated aminocarbene ligands
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              3914
_journal_paper_doi               10.1039/b307429c
_journal_year                    2003
_chemical_formula_moiety         'C39 H35 Br F3 N5 O3 Ru S'
_chemical_formula_sum            'C39 H35 Br F3 N5 O3 Ru S'
_chemical_formula_weight         891.76
_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                69.68(3)
_cell_angle_beta                 82.28(3)
_cell_angle_gamma                74.50(3)
_cell_formula_units_Z            2
_cell_length_a                   10.536(2)
_cell_length_b                   13.332(3)
_cell_length_c                   14.986(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1900.2(8)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_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    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.691
_diffrn_measured_fraction_theta_max 0.691
_diffrn_measurement_device_type  Mar300
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8494
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                3416
_reflns_number_total             4807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307429c.txt
_cod_data_source_block           mar831
_cod_original_cell_volume        1900.2(7)
_cod_database_code               7013403