Synthesis of Homoleptic and Heteroleptic Bis-N-heterocylic Carbene Group 11 Complexes
Lazreg, Faïma; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.; Organometallics 34 (2015) 419–; doi:10.1021/om500882t

data_4085260
_publ_section_title
;
 Synthesis of Homoleptic and Heteroleptic Bis-N-heterocylic Carbene Group
 11 Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              419
_journal_paper_doi               10.1021/om500882t
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C48 H62 Ag B F4 N4'
_chemical_formula_sum            'C48 H62 Ag B F4 N4'
_chemical_formula_weight         889.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                72.428(6)
_cell_angle_beta                 84.524(8)
_cell_angle_gamma                65.788(6)
_cell_formula_units_Z            6
_cell_length_a                   17.0015(11)
_cell_length_b                   20.0677(8)
_cell_length_c                   23.3459(17)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.25
_cell_volume                     6921.8(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74520
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         1.162
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2796.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.88
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1609
_refine_ls_number_reflns         24713
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1170P)^2^+52.8928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3037
_reflns_number_gt                17920
_reflns_number_total             24713
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500882t_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4085255--4085264.cif.'
_cod_original_cell_volume        6921.9(8)
_cod_database_code               4085260