A stable and true-blue emissive hexacoordinate Si(IV) N-heterocyclic carbene complex and its use in organic light-emitting diodes.
Thierry, Thibault; Giuso, Valerio; Polo, Federico; Mercandelli, Pierluigi; Chen, Yi-Ting; Chang, Chih-Hao; Mauro, Matteo; Bellemin-Laponnaz, Stéphane; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6445–6450; doi:10.1039/d4dt00420e

data_7715426
_publ_section_title
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 A stable and true-blue emissive hexacoordinate Si(IV) N-heterocyclic
 carbene complex and its use in organic light-emitting diodes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6445
_journal_page_last               6450
_journal_paper_doi               10.1039/d4dt00420e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C70 H88 N4 O4 Si,2.5 C H2 Cl2'
_chemical_formula_sum            'C72.5 H93 Cl5 N4 O4 Si2'
_chemical_formula_weight         1317.93
_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_block_doi                 10.5517/ccdc.csd.cc2gp2js
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-05 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                97.1410(10)
_cell_angle_beta                 98.7510(10)
_cell_angle_gamma                113.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2142(4)
_cell_length_b                   14.1437(4)
_cell_length_c                   21.9569(7)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.72
_cell_volume                     3648.47(19)
_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 2018/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            139273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.941
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         17472
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+2.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15089
_reflns_number_total             17472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00420e2.cif
_cod_data_source_block           esbtt221005sq
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715426.cif.
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_cod_original_formula_sum        'C72.50 H93 Cl5 N4 O4 Si2'
_cod_database_code               7715426
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              39042
_shelx_fab_checksum              9347