Facile interconversion of mesitylcopper into a CuMes-Cu<sub>2</sub>bis(amidinate) triangle and a tetracuprous Möbius strip.
Dowling, Keri; Kruczyński, Tomasz; Dutta, Sanjay; Le, D. P. Ngan; Gozem, Samer; McMillen, Colin D.; Bhuvanesh, Nattamai; Stollenz, Michael; Chemical communications (Cambridge, England) 60 (2024) 11136–11139; doi:10.1039/d4cc03935a

data_7133730
_publ_section_title
;
 Facile interconversion of mesitylcopper into a
 CuMes-Cu<sub>2</sub>bis(amidinate) triangle and a tetracuprous
 M&#xf6;bius strip.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11136
_journal_page_last               11139
_journal_paper_doi               10.1039/d4cc03935a
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C25 H38 N6'
_chemical_formula_weight         422.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9087(2)
_cell_length_b                   10.6914(3)
_cell_length_c                   29.7770(8)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.56
_cell_measurement_theta_min      2.97
_cell_volume                     2517.80(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15607
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.610
_diffrn_reflns_theta_min         2.968
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       column
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 1933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                4811
_reflns_number_total             5099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03935a3.cif
_cod_data_source_block           LH2
_cod_depositor_comments
'Adding full bibliography for 7133729--7133731.cif.'
_cod_database_code               7133730
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              5439
_shelx_hkl_checksum              17961