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_4131940
_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         'C62 H104 Ce I2 Li N6 O2, C5 H12'
_chemical_formula_sum            'C67 H116 Ce I2 Li N6 O2'
_chemical_formula_weight         1438.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.547(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8203(17)
_cell_length_b                   15.8035(12)
_cell_length_c                   20.8531(18)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.78
_cell_volume                     6861.1(10)
_computing_data_collection       'Bruker APEX3 v2016.1-0'
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_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            226632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         2.340
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       prism
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         15800
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0352P)^2^+64.8912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                13720
_reflns_number_total             15800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13339_si_002.cif
_cod_data_source_block           40102
_cod_database_code               4131940