Chelation assistance as a tool for the selective preparation of an imidazole-based mesoionic palladium carbene complex
Arturo Juzgado; M. Mercedes Lorenzo-Garcia; Myriam Barrejon; Ana M. Rodriguez; Julian Rodriguez-Lopez; Sonia Merino; Juan Tejeda; Chem.Commun. 50 (2014) 15313–; doi:10.1039/C4cc07732F

data_7116047
_publ_section_title
;
 Chelation assistance as a tool for the selective preparation of an
 imidazole-based mesoionic palladium carbene complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              15313
_journal_paper_doi               10.1039/C4cc07732F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C15 H13 Cl2 N3 Pd'
_chemical_formula_sum            'C15 H13 Cl2 N3 Pd'
_chemical_formula_weight         412.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.632(2)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1220(5)
_cell_length_b                   6.9090(3)
_cell_length_c                   10.9590(5)
_cell_measurement_reflns_used    3809
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      23.347
_cell_measurement_theta_min      2.465
_cell_volume                     744.80(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia)'
_computing_publication_material  'WINGX v2013.3 (Farrugia)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12709
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         3.133
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1312
_reflns_number_total             1492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc07732f2.cif
_cod_data_source_block           4
_cod_database_code               7116047
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2013-4
_shelx_res_checksum              54698