A single component white electroluminescent device fabricated from a metallo-organic terbium complex
Ilmi, Rashid; Khan, Muhammad S.; Sun, Weidong; Zhou, Liang; Wong, Wai-Yeung; Raithby, Paul R.; Journal of Materials Chemistry C 7 (2019) 13966–; doi:10.1039/C9TC04653D

data_7238018
_publ_section_title
;
 A single component white electroluminescent device fabricated from a
 metallo-organic terbium complex
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13966
_journal_paper_doi               10.1039/C9TC04653D
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C51 H40 F9 O9 P2 Tb'
_chemical_formula_sum            'C51 H40 F9 O9 P2 Tb'
_chemical_formula_weight         1188.69
_chemical_name_common            Tb2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-07-23 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.449(2)
_cell_angle_beta                 110.577(2)
_cell_angle_gamma                110.301(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9304(3)
_cell_length_b                   13.7121(3)
_cell_length_c                   16.7959(4)
_cell_measurement_reflns_used    18114
_cell_measurement_temperature    149.6(9)
_cell_measurement_theta_max      29.1770
_cell_measurement_theta_min      3.2890
_cell_volume                     2546.39(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.6(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00  18.00   1.00   17.68    --  -10.53 -57.00 -60.00  102
  2  \w    -21.00  88.00   1.00   17.68    --   11.70  77.00-150.00  109
  3  \w    -64.00  44.00   1.00   17.68    --   11.70 -77.00  90.00  108
  4  \w    -39.00  63.00   1.00   17.68    --  -10.53  57.00 -90.00  102
  5  \w     53.00  99.00   1.00   17.68    --   11.70-179.00 120.00   46
  6  \w    -16.00  85.00   1.00   17.68    --   11.70  57.00 120.00  101
  7  \w    -61.00 -29.00   1.00   17.68    --   11.70 -57.00 -30.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Gemini A-Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226270000
_diffrn_orient_matrix_UB_12      0.0369981000
_diffrn_orient_matrix_UB_13      -0.0185034000
_diffrn_orient_matrix_UB_21      0.0518691000
_diffrn_orient_matrix_UB_22      0.0428183000
_diffrn_orient_matrix_UB_23      0.0314403000
_diffrn_orient_matrix_UB_31      0.0298035000
_diffrn_orient_matrix_UB_32      0.0022978000
_diffrn_orient_matrix_UB_33      -0.0285425000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40032
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         4.192
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_recrystallization_method 'Recrystallised from methanol'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.8948
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11461
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.1076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9864
_reflns_number_total             11461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04653d2.cif
_cod_data_source_block           p18prr322
_cod_original_cell_volume        2546.39(11)
_cod_database_code               7238018
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.655
_shelx_estimated_absorpt_t_min   0.655
_shelx_res_checksum              28508