Zinc substituted carbenes: synthesis, structure, and ambiphilic reactivity.
Jiang, Shengjie; Wang, Ganping; Cai, Yanping; Maron, Laurent; Xu, Xin; Chemical science 16 (2025) 15462–15468; doi:10.1039/d5sc03342j

data_1575213
_publ_section_title
;
 Zinc substituted carbenes: synthesis, structure, and ambiphilic
 reactivity.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15462
_journal_page_last               15468
_journal_paper_doi               10.1039/d5sc03342j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C74 H94 Au N4 P2 Zn, C2 F6 N O4 S2, 2(C6 H6)'
_chemical_formula_sum            'C88 H106 Au F6 N5 O4 P2 S2 Zn'
_chemical_formula_weight         1800.17
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-14 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                85.5900(10)
_cell_angle_beta                 86.8060(10)
_cell_angle_gamma                84.5170(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2738(4)
_cell_length_b                   16.5149(5)
_cell_length_c                   19.8649(6)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.48
_cell_volume                     4316.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0940
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.230
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.1029 after correction.
The Ratio of minimum to maximum transmission is 0.6997.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         19686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0632P)^2^+17.4229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16920
_reflns_number_total             19686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03342j2.cif
_cod_data_source_block           Complex_8
_cod_depositor_comments
'Adding full bibliography for 1575210--1575219.cif.'
_cod_database_code               1575213
_shelx_shelxl_version_number     2018/3
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C42(H42), C39(H39), C24(H24), C54(H54), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C20(H20), C8(H8), C70(H70), C74(H74), C65(H65), C21(H21), C37(H37),
 C62(H62), C3(H3), C22(H22), C9(H9), C71(H71), C61(H61), C66(H66), C73(H73),
 C36(H36), C72(H72), C10(H10), C67(H67), C68(H68), C60(H60), C49(H49), C48(H48),
  C58(H58), C59(H59), C47(H47), C35(H35), C86(H86), C85(H85), C84(H84),
 C83(H83), C88(H88), C87(H87), C79(H79), C80(H80), C81(H81), C82(H82), C77(H77),
  C78(H78)
2.d Fitted hexagon refined as free rotating group:
 C86(C85,C84,C83,C88,C87), C79(C80,C81,C82,C77,C78)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C1(H1A,H1B,H1C),
 C44(H44A,H44B,H44C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C52(H52A,H52B,
 H52C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C26(H26A,H26B,H26C), C29(H29A,
 H29B,H29C), C43(H43A,H43B,H43C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C),
 C17(H17A,H17B,H17C), C53(H53A,H53B,H53C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              11839
_olex2_submission_special_instructions 'No special instructions were received'