Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores.
Qiao, Yusen; Sergentu, Dumitru-Claudiu; Yin, Haolin; Zabula, Alexander V.; Cheisson, Thibault; McSkimming, Alex; Manor, Brian C.; Carroll, Patrick J.; Anna, Jessica M.; Autschbach, Jochen; Schelter, Eric J.; Journal of the American Chemical Society 140 (2018) 4588–4595; doi:10.1021/jacs.7b13339

data_4131941
_publ_section_title
;
 Understanding and Controlling the Emission Brightness and Color of
 Molecular Cerium Luminophores.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4588
_journal_page_last               4595
_journal_paper_doi               10.1021/jacs.7b13339
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C81 H132 Ce N9'
_chemical_formula_sum            'C81 H132 Ce N9'
_chemical_formula_weight         1372.07
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   44.203(5)
_cell_length_b                   44.203(5)
_cell_length_c                   26.080(3)
_cell_measurement_reflns_used    9311
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.98
_cell_volume                     44131(9)
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            168600
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_description       prism
_exptl_crystal_F_000             13302
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 7952 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         22056
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+74.5411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                18822
_reflns_number_total             22056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13339_si_002.cif
_cod_data_source_block           40120
_cod_original_cell_volume        44131(11)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4131941
_platon_squeeze_void_probe_radius 1.20