A Simple Design for Strongly Emissive Sky-Blue Phosphorescent Neutral Rhenium Complexes: Synthesis, Photophysics, and Electroluminescent Devices
Chu, Wing-Kin; Ko, Chi-Chiu; Chan, Kin-Cheung; Yiu, Shek-Man; Wong, Fu-Lung; Lee, Chun-Sing; Roy, V. A. L.; Chemistry of Materials 26 (2014) 2544–; doi:10.1021/cm4038654

data_4001938
_publ_section_title
;
 A Simple Design for Strongly Emissive Sky-Blue Phosphorescent Neutral
 Rhenium Complexes: Synthesis, Photophysics, and Electroluminescent
 Devices
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2544
_journal_paper_doi               10.1021/cm4038654
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'C34 H8 B F15 N3 O3 Re'
_chemical_formula_sum            'C34 H8 B F15 N3 O3 Re'
_chemical_formula_weight         988.44
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-17
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6594(4)
_cell_length_b                   15.9973(4)
_cell_length_c                   11.2462(3)
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.0263
_cell_measurement_theta_min      3.1190
_cell_volume                     3177.08(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -74.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2868  -57.0000 -180.0000 66

  2 omega  -43.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2868   37.0000  150.0000 35

  3 omega   -7.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337   37.0000 -120.0000 38

  4 omega   54.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337 -148.0000   77.0000 31
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0388805000
_diffrn_orient_matrix_UB_12      -0.0132519000
_diffrn_orient_matrix_UB_13      0.0061196000
_diffrn_orient_matrix_UB_21      0.0088055000
_diffrn_orient_matrix_UB_22      -0.0614262000
_diffrn_orient_matrix_UB_23      0.0023929000
_diffrn_orient_matrix_UB_31      0.0049570000
_diffrn_orient_matrix_UB_32      0.0052437000
_diffrn_orient_matrix_UB_33      0.0438506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+3.0597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                2637
_reflns_number_total             2893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm4038654_si_002.cif
_cod_data_source_block           090312a_chu
_cod_depositor_comments          'Adding full bibliography for 4001938.cif.'
_cod_database_code               4001938
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30