Reactivity Differences of Palladium(II) Dimers Bearing Heterocyclic Carbenes with Two, One, or No α-Nitrogen Atoms toward Isocyanides
Han, Yuan; Yuan, Dan; Teng, Qiaoqiao; Huynh, Han Vinh; Organometallics 30 (2011) 1224–; doi:10.1021/om101169x

data_4064177
_publ_section_title
;
 Reactivity Differences of Palladium(II) Dimers Bearing Heterocyclic
 Carbenes with Two, One, or No \a-Nitrogen Atoms toward Isocyanides
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1224
_journal_paper_doi               10.1021/om101169x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C20 H36 Cl8 I4 N4 Pd2'
_chemical_formula_weight         1336.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.564(17)
_cell_angle_beta                 75.026(16)
_cell_angle_gamma                80.789(16)
_cell_formula_units_Z            1
_cell_length_a                   9.306(8)
_cell_length_b                   10.916(8)
_cell_length_c                   10.961(9)
_cell_measurement_reflns_used    2456
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.27
_cell_volume                     984.9(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6632
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.609
_exptl_absorpt_correction_T_max  0.6557
_exptl_absorpt_correction_T_min  0.1407
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.951
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+2.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3411
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101169x_si_001.cif
_cod_data_source_block           7555
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        984.9(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064177