Evaluating the Photophysical and Photochemical Characteristics of Green-Emitting Cerium(III) Mono-Cyclooctatetraenide Complexes
Pandey, Pragati; Yang, Qiaomu; Gau, Michael; Schelter, Eric J.; Dalton Transactions  (2023) –; doi:10.1039/D3DT00351E

data_7712748
_publ_section_title
;
 Evaluating the Photophysical and Photochemical Characteristics of
 Green-Emitting Cerium(III) Mono-Cyclooctatetraenide Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00351E
_journal_year                    2023
_chemical_formula_moiety         'C34 H48 Ce2 F6 O10 S2'
_chemical_formula_sum            'C34 H48 Ce2 F6 O10 S2'
_chemical_formula_weight         1075.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.481(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8941(7)
_cell_length_b                   12.7812(4)
_cell_length_c                   18.0563(6)
_cell_measurement_reflns_used    33598
_cell_measurement_temperature    160
_cell_measurement_theta_max      28.3300
_cell_measurement_theta_min      2.4020
_cell_volume                     4109.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -10.00  59.00   0.50    4.00    --    6.51  57.00 -30.00  138
  2  \w    -73.00   5.00   0.50    4.00    --    6.51 -19.00 120.00  156
  3  \w    -17.00  25.00   0.50    4.00    --    6.51  77.00  30.00   84
  4  \w    -25.00  17.00   0.50    4.00    --   -6.82 -77.00 -60.00   84
  5  \w    -28.00  10.00   0.50    4.00    --   -6.82  77.00 150.00   76
  6  \w    -19.00  25.00   0.50    4.00    --   -6.82  77.00  30.00   88
  7  \w    -30.00  -5.00   0.50    4.00    --   -6.82  77.00   0.00   50
  8  \w    -29.00   4.00   0.50    4.00    --   -6.82  77.00-120.00   66
  9  \w    -30.00  16.00   0.50    4.00    --   -6.82  77.00-180.00   92
 10  \w    -23.00  16.00   0.50    4.00    --   -6.82 -77.00 150.00   78
 11  \w    -13.00  18.00   0.50    4.00    --   -6.82  37.00-150.00   62
 12  \w     40.00  66.00   0.50    4.00    --   -6.82  37.00-150.00   52
 13  \w    -82.00   6.00   0.50    4.00    --   -6.82 -37.00  30.00  176
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0389887000
_diffrn_orient_matrix_UB_12      0.0025412000
_diffrn_orient_matrix_UB_13      0.0269989000
_diffrn_orient_matrix_UB_21      0.0037831000
_diffrn_orient_matrix_UB_22      0.0422999000
_diffrn_orient_matrix_UB_23      -0.0232682000
_diffrn_orient_matrix_UB_31      -0.0072402000
_diffrn_orient_matrix_UB_32      0.0358383000
_diffrn_orient_matrix_UB_33      0.0256017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       bar
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10185
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+6.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                8601
_reflns_number_total             10185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00351e2.cif
_cod_data_source_block           40494_CeCOT-OTf-THF
_cod_database_code               7712748
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.483
_shelx_res_checksum              76486
_shelx_hkl_checksum              95854
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.633