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_1575216
_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         'C58 H79 N4 Ni P Zn, C3 H7'
_chemical_formula_sum            'C61 H86 N4 Ni P Zn'
_chemical_formula_weight         1030.38
_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_creation_date             2024-10-09
_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                98.574(2)
_cell_angle_beta                 98.849(2)
_cell_angle_gamma                105.039(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4773(7)
_cell_length_b                   12.3292(7)
_cell_length_c                   21.4352(12)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.90
_cell_volume                     2837.1(3)
_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 0.996
_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  0.0740
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.829
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.7656.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         13016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0326P)^2^+4.6601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10331
_reflns_number_total             13016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03342j2.cif
_cod_data_source_block           Complex_9
_cod_depositor_comments
'Adding full bibliography for 1575210--1575219.cif.'
_cod_database_code               1575216
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.821
_shelx_estimated_absorpt_t_min   0.790
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C41(H41), C56(H56), C31(H31), C44(H44), C53(H53), C32(H32), C27(H27), C28(H28)
1.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C61(H61A,H61B), C60(H60A,H60B), C30(H30A,
 H30B), C26(H26A,H26B), C25(H25A,H25B), C29(H29A,H29B)
1.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C4(H4), C38(H38), C18(H18), C9(H9), C39(H39), C20(H20), C11(H11),
 C51(H51), C50(H50), C49(H49)
1.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C2(H2A,H2B,H2C), C15(H15A,H15B,H15C), C13(H13A,H13B,
 H13C), C42(H42A,H42B,H42C), C23(H23A,H23B,H23C), C6(H6A,H6B,H6C), C24(H24A,
 H24B,H24C), C14(H14A,H14B,H14C), C59(H59A,H59B,H59C), C55(H55A,H55B,H55C),
 C43(H43A,H43B,H43C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C57(H57A,H57B,
 H57C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C)
;
_shelx_res_checksum              48703
_olex2_submission_special_instructions 'No special instructions were received'