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_1549937
_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_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C36 H44 Cu4 N16 O2 S2, 4(F6 P), 2(C2 H6 O S), C2 H3 N'
_chemical_formula_sum            'C42 H59 Cu4 F24 N17 O4 P4 S4'
_chemical_formula_weight         1828.38
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 90.293(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.950(2)
_cell_length_b                   11.6280(8)
_cell_length_c                   21.3978(16)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    106
_cell_measurement_theta_max      26.9848
_cell_measurement_theta_min      2.4368
_cell_volume                     6705.4(8)
_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      106
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            80700
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         14207
_refine_ls_number_restraints     599
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0870P)^2^+39.4392P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                12904
_reflns_number_total             14207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8sc01834k2.cif
_cod_data_source_block           annma37_2_0m-auto
_cod_depositor_comments
'Adding full bibliography for 1549936--1549939.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1549937
_shelx_res_checksum              13712