IMes-acac: hybrid combination of diaminocarbene and acetylacetonato sub-units into a new anionic ambidentate NHC ligand
Vincent Cesar; Valentina Mallardo; Adela Nano; Georges Dahm; Noel Lugan; Guy Lavigne; Stephane Bellemin-Laponnaz; Chem.Commun. 51 (2015) 5271–; doi:10.1039/C4cc08641D

data_7116794
_publ_section_title
;
 IMes-acac: hybrid combination of diaminocarbene and acetylacetonato
 sub-units into a new anionic ambidentate NHC ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              5271
_journal_paper_doi               10.1039/C4cc08641D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C50 H62 Cu N4 O2, B F4'
_chemical_formula_sum            'C50 H62 B Cu F4 N4 O2'
_chemical_formula_weight         901.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-31T08:37:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.931(5)
_cell_angle_beta                 91.874(5)
_cell_angle_gamma                102.560(5)
_cell_formula_units_Z            4
_cell_length_a                   10.373(5)
_cell_length_b                   18.414(5)
_cell_length_c                   26.739(5)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.58
_cell_measurement_theta_min      2.31
_cell_measurement_wavelength     0.71073
_cell_volume                     4940(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            252488
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.083
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Sheldrick, Bruker, 2000
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         20073
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0956P)^2^+6.7163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                16147
_reflns_number_total             20073
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc08641d2-2.cif
_cod_data_source_block           complex_4
_cod_database_code               7116794
_publcif_datablock.id            {409fa4f3-9645-409e-ac99-951d64c6d0ed}