Heteronuclear phosphorescent iridium(iii) complexes with tunable photophysical and excited-state properties by chelating BF2 moiety for application in bioimaging
Sun, Huibin; Yang, Lijuan; Yang, Huiran; Liu, Shujuan; Xu, Wenjuan; Liu, Xiangmei; Tu, Zhenzhen; Su, Haiquan; Zhao, Qiang; Huang, Wei; RSC Advances 3 (2013) 8766–; doi:10.1039/c3ra40639c

data_7238977
_publ_section_title
;
 Heteronuclear phosphorescent iridium(iii) complexes with tunable
 photophysical and excited-state properties by chelating BF2 moiety for
 application in bioimaging
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              8766
_journal_paper_doi               10.1039/c3ra40639c
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C29 H21 B Cl2 F2 Ir N3 O3'
_chemical_formula_weight         771.40
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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            4
_cell_length_a                   12.522(3)
_cell_length_b                   22.397(5)
_cell_length_c                   9.999(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2804.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26210
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_T_max  0.4500
_exptl_absorpt_correction_T_min  0.4004
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+1.4289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5640
_reflns_number_total             6371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra40639c.txt
_cod_data_source_block           a
_cod_original_cell_volume        2804.3(10)
_cod_database_code               7238977