The synthesis of a di-N-heterocyclic carbene-amido complex of palladium(II).
Douthwaite, Richard E; Houghton, Jennifer; Kariuki, Benson M; Chemical communications (Cambridge, England)  (2004) 698–699; doi:10.1039/b314814a

data_7102520
_publ_section_title
;
 The synthesis of a di-N-heterocyclic carbene-amido complex of
 palladium(II).
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              698
_journal_page_last               699
_journal_paper_doi               10.1039/b314814a
_journal_year                    2004
_chemical_formula_moiety         'C18 H31 Cl1 N5 Pd, Cl1'
_chemical_formula_sum            'C18 H31 Cl2 N5 Pd'
_chemical_formula_weight         494.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.159(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5628(15)
_cell_length_b                   10.3135(15)
_cell_length_c                   17.2307(18)
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.87
_cell_measurement_theta_min      3.52
_cell_volume                     2230.9(5)
_computing_cell_refinement       'SAINT+ v6.22 (Bruker)'
_computing_data_collection       'SMART v5.625 (Bruker)'
_computing_data_reduction        'SAINT+ v6.22 (Bruker)'
_computing_molecular_graphics    'XSHELL v4.02 (Bruker)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart 6000 CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_sigmaI/netI    0.1712
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4802
_diffrn_reflns_theta_full        40.87
_diffrn_reflns_theta_max         40.87
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    8.998
_exptl_absorpt_correction_T_max  0.7148
_exptl_absorpt_correction_T_min  0.1234
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs in Saintplus'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.2224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                1055
_reflns_number_total             1407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314814a.txt
_cod_data_source_block           red
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7102520