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

data_7119639
_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 H48 Br2 N4 Pd2, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H52 B2 Br2 Cl4 F8 N4 Pd2'
_chemical_formula_weight         1348.94
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.011(3)
_cell_length_b                   24.099(4)
_cell_length_c                   14.460(2)
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.5620
_cell_measurement_theta_min      2.5355
_cell_volume                     5579.4(16)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            140795
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
The unit cell contains 4 disordered molecules of dichloromethane 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         1.097
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0083P)^2^+34.1708P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                4648
_reflns_number_total             5105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6cc08468k2.cif
_cod_data_source_block           compound_7
_cod_database_code               7119639
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              50536
_shelx_fab_checksum              46195