Synthesis of the first rNHC (remote N-heterocyclic carbene) complexes with no heteroatom in the carbene carbon-containing ring.
Schuster, Oliver; Raubenheimer, Helgard G.; Inorganic chemistry 45 (2006) 7997–7999; doi:10.1021/ic060963k

data_4350483
_publ_section_title
;
 Synthesis of the first rNHC (remote N-heterocyclic carbene) complexes
 with no heteroatom in the carbene carbon-containing ring.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7997
_journal_page_last               7999
_journal_paper_doi               10.1021/ic060963k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C50 H45 Cl5 F3 N O3 P2 Pd S'
_chemical_formula_weight         1142.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                80.788(5)
_cell_angle_beta                 75.116(5)
_cell_angle_gamma                72.122(5)
_cell_formula_units_Z            2
_cell_length_a                   11.033(3)
_cell_length_b                   13.351(4)
_cell_length_c                   18.598(5)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.236
_cell_measurement_theta_min      2.500
_cell_volume                     2509.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13256
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.3665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                7036
_reflns_number_total             9277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060963ksi20060530_113542.cif
_cod_data_source_block           os9
_cod_original_cell_volume        2510.0(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350483