Palladium(II) Complexes of a Sterically Bulky, Benzannulated N-Heterocyclic Carbene with Unusual Intramolecular C−H···Pd and Ccarbene···Br Interactions and Their Catalytic Activities
Huynh, Han Vinh; Han, Yuan; Ho, Joanne Hui Hui; Tan, Geok Kheng; Organometallics 25 (2006) 3267–; doi:10.1021/om060151w

data_4075241
_publ_section_title
;
 Palladium(II) Complexes of a Sterically Bulky, Benzannulated
 N-Heterocyclic Carbene with Unusual Intramolecular
 C&#x2212;H&#x00B7;&#x00B7;&#x00B7;Pd and
 Ccarbene&#x00B7;&#x00B7;&#x00B7;Br Interactions and Their Catalytic
 Activities
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_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3267
_journal_paper_doi               10.1021/om060151w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C31 H33 Br2 N2 P Pd'
_chemical_formula_weight         730.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.7220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5155(5)
_cell_length_b                   17.5035(7)
_cell_length_c                   16.4655(7)
_cell_measurement_reflns_used    6600
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.26
_cell_volume                     3020.3(2)
_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 0.695
_diffrn_measured_fraction_theta_max 0.695
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23338
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.336
_exptl_absorpt_correction_T_max  0.5551
_exptl_absorpt_correction_T_min  0.3091
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick  2001)'
_exptl_crystal_colour            29.27
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       2.
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                3621
_reflns_number_total             4831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060151wsi20060217_020209.cif
_cod_data_source_block           Complex_cis-4
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075241