A bench stable formal Cu(iii) <i>N</i>-heterocyclic carbene accessible from simple copper(ii) acetate.
Ghavami, Zohreh S.; Anneser, Markus R.; Kaiser, Felix; Altmann, Philipp J.; Hofmann, Benjamin J.; Schlagintweit, Jonas F.; Grivani, Gholamhossein; Kühn, Fritz E; Chemical science 9 (2018) 8307–8314; doi:10.1039/c8sc01834k

data_1549939
_publ_section_title
;
 A bench stable formal Cu(iii) <i>N</i>-heterocyclic carbene accessible
 from simple copper(ii) acetate.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8307
_journal_page_last               8314
_journal_paper_doi               10.1039/c8sc01834k
_journal_volume                  9
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C32 H32 Cu3 N16 O2, 3(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C37 H36 Cl4 Cu3 F9 N16 O11 S3'
_chemical_formula_weight         1480.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.359(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8276(18)
_cell_length_b                   17.576(2)
_cell_length_c                   22.488(3)
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.0983
_cell_measurement_theta_min      2.4879
_cell_volume                     5420.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            220273
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.6920
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.164
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         11053
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0839
_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^)+(0.0571P)^2^+47.3126P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                9637
_reflns_number_total             11053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8sc01834k2.cif
_cod_data_source_block           mo_annma42_0m-auto
_cod_depositor_comments
'Adding full bibliography for 1549936--1549939.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1549939
_shelx_res_checksum              69158