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

data_7119640
_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         '2(C48 H56 N4 O4 Pd2), C7 H8'
_chemical_formula_sum            'C103 H120 N8 O8 Pd4'
_chemical_formula_weight         2023.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.441(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.183(3)
_cell_length_b                   38.918(5)
_cell_length_c                   29.113(4)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.9455
_cell_measurement_theta_min      2.4108
_cell_volume                     23394(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_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  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_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  0.1116
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            241128
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             8336
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.228
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2321
_refine_ls_number_reflns         41325
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0690P)^2^+198.9685P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                23974
_reflns_number_total             41325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6cc08468k2.cif
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7119640
_shelx_res_checksum              80403
_shelx_fab_checksum              33289