Copper Complexes of Nitrogen-Anchored Tripodal N-Heterocyclic Carbene Ligands
Xile Hu; Ingrid Castro-Rodriguez; Karsten Meyer; Journal of the American Chemical Society 125 (2003) 12237–12245; doi:10.1021/ja036880+

data_4114242
_publ_contact_author
;
        Karsten Meyer
        University of California, San Diego
        Department of Chemistry & Biochemistry
        9500 Gilman Dr. MC 0358
        La Jolla CA, 92093-0358
        United States of America
;
_publ_contact_author_email       kmeyer@ucsd.edu
_publ_contact_author_fax         '1 858 534 5383'
_publ_contact_author_phone       '1 858 822 4247'
_publ_section_title
;
 Copper Complexes of Nitrogen-Anchored Tripodal N-Heterocyclic Carbene
 Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12237
_journal_page_last               12245
_journal_paper_doi               10.1021/ja036880+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C27 H45 Cu N7, F6 P'
_chemical_formula_sum            'C27 H45 Cu F6 N7 P'
_chemical_formula_weight         676.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                95.194(6)
_cell_angle_beta                 102.968(6)
_cell_angle_gamma                92.142(6)
_cell_formula_units_Z            2
_cell_length_a                   9.586(4)
_cell_length_b                   11.901(4)
_cell_length_c                   14.205(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1570.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8778
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.684563
_exptl_absorpt_correction_type
'Spherical Harmonic Functions;"Blessing Acta Cryst.", A51 (1995) p.33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                3385
_reflns_number_total             4093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0368802Bsi20030624_032624.cif
_cod_data_source_block           sad
_cod_original_cell_volume        1569.9(10)
_cod_database_code               4114242