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_1574973
_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         'C36 H64 Cu N3 Si3, C4'
_chemical_formula_sum            'C40 H64 Cu N3 Si3'
_chemical_formula_weight         734.75
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2hbsk6
_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
;
2023-11-20 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.979(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7756(10)
_cell_length_b                   9.2187(5)
_cell_length_c                   22.1281(12)
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.40
_cell_volume                     4328.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.1030
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            155660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.436
_diffrn_reflns_theta_min         1.889
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1258 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.9445. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0610P)^2^+2.1185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7997
_reflns_number_total             10866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00879d2.cif
_cod_data_source_block           a1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1574965--1574988.cif.'
_cod_database_code               1574973
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C30B)=1-FVAR(1)
 Sof(C30A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C11(H11), C8(H8), C14(H14)
3.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C6(H6), C4(H4), C36(H36), C33(H33), C35(H35), C34(H34)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C20(H20A,
 H20B,H20C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C),
 C25(H25A,H25B,H25C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C27(H27A,H27B,H27C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              54928
_olex2_submission_special_instructions 'No special instructions were received'