Driving diverse bond functionalisation with <i>N</i>-heterocyclic silylene-coinage metal-aryl complexes.
Ghosh, Moushakhi; Gaurav, Kumar; Panwaria, Prakash; Panday, Rishukumar; Tothadi, Srinu; Khan, Shabana; Chemical science 16 (2025) 14518–14533; doi:10.1039/d5sc00879d

data_1574981
_publ_section_title
;
 Driving diverse bond functionalisation with <i>N</i>-heterocyclic
 silylene-coinage metal-aryl complexes.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              14518
_journal_page_last               14533
_journal_paper_doi               10.1039/d5sc00879d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C48 H68 Cl2 Cu2 N4 Si2'
_chemical_formula_sum            'C48 H68 Cl2 Cu2 N4 Si2'
_chemical_formula_weight         955.22
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2hbsm8
_audit_creation_date             2023-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.649(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1287(9)
_cell_length_b                   13.8838(14)
_cell_length_c                   17.7827(18)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.30
_cell_volume                     2492.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            122744
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.298
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0935 before and 0.0719 after correction. The Ratio of minimum to maximum transmission is 0.8623. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0832P)^2^+9.9242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3516
_reflns_number_total             4387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00879d2.cif
_cod_data_source_block           b1_a
_cod_depositor_comments
'Adding full bibliography for 1574965--1574988.cif.'
_cod_database_code               1574981
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(1)
 Fixed Sof: H5B(0.5) H5A(0.5) H7B(0.5) H7A(0.5) C6A(0.5) H6A(0.5) C6B(0.5)
 H6B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C18(H18), C4(H4), C5(H5B), C5(H5A), C7(H7B), C7(H7A),
 C6A(H6A), C6B(H6B)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C11(H11A,H11B,H11C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C10B(H10D,H10E,H10F), C14A(H14A,
 H14B,H14C), C14B(H14D,H14E,H14F), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F),
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              44197
_olex2_submission_special_instructions 'No special instructions were received'