Isolation of Neutral Mononuclear Copper Complexes Stabilized by Two Cyclic (Alkyl)(amino)carbenes.
Weinberger, David S.; Amin Sk, Nurul; Mondal, Kartik Chandra; Melaimi, Mohand; Bertrand, Guy; Stückl, A Claudia; Roesky, Herbert W.; Dittrich, Birger; Demeshko, Serhiy; Schwederski, Brigitte; Kaim, Wolfgang; Jerabek, Paul; Frenking, Gernot; Journal of the American Chemical Society 136 (2014) 6235–6238; doi:10.1021/ja502521b

data_4121696
_publ_section_title
;
 Isolation of Neutral Mononuclear Copper Complexes Stabilized by Two
 Cyclic (Alkyl)(amino)carbenes.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6235
_journal_page_last               6238
_journal_paper_doi               10.1021/ja502521b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C27 H39 Cu0.5 N'
_chemical_formula_weight         409.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                70.38(3)
_cell_angle_beta                 74.26(3)
_cell_angle_gamma                75.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.567(2)
_cell_length_b                   10.594(2)
_cell_length_c                   11.848(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1184.5(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.894
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24014
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         28.636
_diffrn_reflns_theta_min         1.626
_exptl_absorpt_coefficient_mu    0.348
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             445
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0513P)^2^+0.2393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7676
_reflns_number_total             8201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja502521b_si_004.cif
_cod_data_source_block           cu
_cod_depositor_comments
'Adding full bibliography for 4121695--4121697.cif.'
_cod_original_formula_sum        'C27 H39 Cu0.50 N'
_cod_database_code               4121696
_shelxl_version_number           2013-4
_shelx_res_checksum              58757
_shelx_hkl_checksum              29143