Microsecond Photoluminescence and Photoreactivity of a Metal-Centered Excited State in a Hexacarbene-Co(III) Complex.
Kaufhold, Simon; Rosemann, Nils W.; Chábera, Pavel; Lindh, Linnea; Bolaño Losada, Iria; Uhlig, Jens; Pascher, Torbjörn; Strand, Daniel; Wärnmark, Kenneth; Yartsev, Arkady; Persson, Petter; Journal of the American Chemical Society 143 (2021) 1307–1312; doi:10.1021/jacs.0c12151

data_4135515
_publ_section_title
;
 Microsecond Photoluminescence and Photoreactivity of a Metal-Centered
 Excited State in a Hexacarbene-Co(III) Complex.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1307
_journal_page_last               1312
_journal_paper_doi               10.1021/jacs.0c12151
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         '2(C36H40B2CoN12), 2(F6P), C7H8'
_chemical_formula_sum            'C79 H88 B4 Co2 F12 N24 P2'
_chemical_formula_weight         1824.77
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-05 # Formatted by publCIF

;
_cell_angle_alpha                91.166(3)
_cell_angle_beta                 94.315(3)
_cell_angle_gamma                90.523(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8868(3)
_cell_length_b                   11.3094(5)
_cell_length_c                   19.5352(7)
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.5080
_cell_measurement_theta_min      3.7590
_cell_volume                     2177.54(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_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.0433
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25057
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.308
_diffrn_reflns_theta_min         3.365
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10088
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0416P)^2^+1.6683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7788
_reflns_number_total             10088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12151_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4135515.cif.'
_cod_database_code               4135515
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              55485
_shelx_hkl_checksum              77426
_shelx_fab_checksum              29375