A hybrid carbocyclic/N-heterocyclic carbene ligand.
Jandl, Christian; Pöthig, Alexander; Chemical communications (Cambridge, England) 53 (2017) 2098–2101; doi:10.1039/c6cc08468k

data_7119638
_publ_section_title
;
 A hybrid carbocyclic/N-heterocyclic carbene ligand.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2098
_journal_page_last               2101
_journal_paper_doi               10.1039/c6cc08468k
_journal_volume                  53
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C44 H50 Br2 N4 Pd2'
_chemical_formula_sum            'C44 H50 Br2 N4 Pd2'
_chemical_formula_weight         1007.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.780(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4798(14)
_cell_length_b                   16.3475(13)
_cell_length_c                   17.1405(14)
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0397
_cell_measurement_theta_min      2.4175
_cell_volume                     4579.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69130
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.196
_platon_squeeze_details
;
The unit cell contains 4 disordered molecules of diethyl ether on a special
position which were treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0195P)^2^+5.7318P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                5184
_reflns_number_total             5676
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c6cc08468k2.cif
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7119638
_shelx_res_checksum              64738
_shelx_fab_checksum              33935