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_7132692
_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            'C44 H36 Br Cl2 N3'
_chemical_formula_weight         757.57
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.941(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5477(17)
_cell_length_b                   14.2729(13)
_cell_length_c                   16.1793(16)
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      2.28
_cell_volume                     3585.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_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  0.1070
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            457779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         1.938
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.215
_refine_diff_density_max         2.213
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         11920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+8.9879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9553
_reflns_number_total             11920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc06225b2.cif
_cod_data_source_block           DK23066_a
_cod_depositor_comments
'Adding full bibliography for 7132692--7132693.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132692
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              97211
_shelx_hkl_checksum              88213