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_1549936
_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         'C20 H26 Cu N8 O, 3(F6 P)'
_chemical_formula_sum            'C20 H26 Cu F18 N8 O P3'
_chemical_formula_weight         892.95
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 127.476(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.923(2)
_cell_length_b                   11.8528(11)
_cell_length_c                   15.482(3)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.2621
_cell_measurement_theta_min      2.2391
_cell_volume                     3338.3(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      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  0.0684
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19163
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
The unit cell contains 4 disordered molecules of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0461P)^2^+57.8523P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                2420
_reflns_number_total             3111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8sc01834k2.cif
_cod_data_source_block           mo_annma45_0ma-auto_sq
_cod_depositor_comments
'Adding full bibliography for 1549936--1549939.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1549936
_shelx_res_checksum              84993
_shelx_fab_checksum              30500