Trigonal NHC bis-pyridyl silver(I) complexes: a beacon of light in the darkness of light-emitting electrochemical cells?
Giobbio, Ginevra; Greffier, Lucie; Lipinski, Sophia; Montrieul, Anaïs; Lohier, Jean-François; Linares, Mathieu; Costa, Rubén D; Gaillard, Sylvain; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18607–18615; doi:10.1039/d4dt02473g

data_7717224
_publ_section_title
;
 Trigonal NHC bis-pyridyl silver(I) complexes: a beacon of light in the
 darkness of light-emitting electrochemical cells?
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18607
_journal_page_last               18615
_journal_paper_doi               10.1039/d4dt02473g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C39 H49 Ag F6 N5 P'
_chemical_formula_sum            'C39 H49 Ag F6 N5 P'
_chemical_formula_weight         840.67
_chemical_name_systematic
;
(1,3-bis(2,6-di-iso-propylphenyl)imidazol-2-ylidene) (3,3\^a\/E?-dimethyl-2,2\^a\/E?-dipyridylamine) silver hexafluorophosphate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   17.8148(5)
_cell_length_c                   28.1724(9)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.71
_cell_volume                     7935.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            77541
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_min         2.249
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2016/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.6144
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         11620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+4.8990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9118
_reflns_number_total             11620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02473g2.cif
_cod_data_source_block           giobbio2_0m_a
_cod_depositor_comments          'Adding full bibliography for 7717224.cif.'
_cod_database_code               7717224
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10497
_shelx_hkl_checksum              94920