Synthesis and Characterization of Luminescent Rhenium(I) Tricarbonyl Diimine Complexes with a Triarylboron Moiety and the Study of Their Fluoride Ion-Binding Properties
Siu-Tung Lam; Nianyong Zhu; Vivian Wing-Wah Yam; Inorganic Chemistry 48 (2009) 9664–9670; doi:10.1021/ic900803a

data_4303366
_publ_section_title
;
Synthesis and Characterization of Luminescent Rhenium(I) Tricarbonyl
Diimine Complexes with a Triarylboron Moiety and the Study of Their
Fluoride Ion-Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9664
_journal_page_last               9670
_journal_paper_doi               10.1021/ic900803a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C53 H50 B N2 O3 Re'
_chemical_formula_sum            'C53 H50 B N2 O3 Re'
_chemical_formula_weight         959.96
_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-97
_cell_angle_alpha                107.81(2)
_cell_angle_beta                 98.15(2)
_cell_angle_gamma                92.75(2)
_cell_formula_units_Z            2
_cell_length_a                   9.463(2)
_cell_length_b                   13.821(2)
_cell_length_c                   20.383(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2500.6(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Smart CCD 1000'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15223
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.676319
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.200
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9170
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1566P)^2^+8.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                7707
_reflns_number_total             9170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900803a_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2500.6(8)
_cod_database_code               4303366