Competitive Benzene C−H Bond Activation versus Olefin Insertion in a (Monomethyl)palladium(II) β-Diketiminate Complex
Lin, Bo-Lin; Bhattacharyya, Koyel X.; Labinger, Jay A.; Bercaw, John E.; Organometallics 28 (2009) 4400–; doi:10.1021/om900171d

data_4069386
_publ_section_title
;
 Competitive Benzene C&#x2212;H Bond Activation versus Olefin Insertion in
 a (Monomethyl)palladium(II) \b-Diketiminate Complex
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4400
_journal_paper_doi               10.1021/om900171d
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C30 H40 N2 Pd'
_chemical_formula_sum            'C30 H40 N2 Pd'
_chemical_formula_weight         535.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0554(4)
_cell_length_b                   7.2730(2)
_cell_length_c                   11.8708(3)
_cell_measurement_reflns_used    24440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.62
_cell_measurement_theta_min      2.18
_cell_volume                     1299.83(6)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \f settings'
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36614
_diffrn_reflns_theta_full        45.01
_diffrn_reflns_theta_max         45.01
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     160
_refine_ls_number_reflns         10105
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                8998
_reflns_number_total             10105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900171d_si_002.cif
_cod_data_source_block           lbl04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pmn2(1)
_cod_database_code               4069386