Synthesis and investigation of a <i>meta</i>[6]cycloparaphenylene gold(I) <i>N</i>-heterocyclic carbene complex.
Bernt, Felix; Leonhardt, Christopher M.; Schatz, Dominic; Wegner, Hermann A.; Chemical communications (Cambridge, England) 60 (2024) 3055–3058; doi:10.1039/d3cc06225b

data_7132693
_publ_section_title
;
 Synthesis and investigation of a <i>meta</i>[6]cycloparaphenylene gold(I)
 <i>N</i>-heterocyclic carbene complex.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3055
_journal_page_last               3058
_journal_paper_doi               10.1039/d3cc06225b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C57 H46 Au Br Cl8 N2'
_chemical_formula_weight         1319.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-27 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.815(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2999(5)
_cell_length_b                   14.4369(8)
_cell_length_c                   17.7726(9)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.45
_cell_volume                     2611.5(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker-AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CMOS-PHOTONIII-C14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            125126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.153
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method 'Vapour Diffusion'
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.059
_refine_diff_density_max         2.497
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0445P)^2^+20.3498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4793
_reflns_number_total             4990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc06225b2.cif
_cod_data_source_block           DC23101
_cod_depositor_comments
'Adding full bibliography for 7132692--7132693.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7132693
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4605
_shelx_hkl_checksum              68468