Reactivity of Ortho-Palladated Phenol Derivatives with Unsaturated Molecules. Carbodiimide Insertion into a C−Pd Bond and/or O−H Phenol Addition to a Carbodiimide
Vicente, José; Abad, José Antonio; López-Sáez, María-José; Jones, Peter G.; Organometallics 25 (2006) 1851–; doi:10.1021/om0601652

data_4075261
_publ_section_title
;
 Reactivity of Ortho-Palladated Phenol Derivatives with Unsaturated
 Molecules. Carbodiimide Insertion into a C&#x2212;Pd Bond and/or
 O&#x2212;H Phenol Addition to a Carbodiimide
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1851
_journal_paper_doi               10.1021/om0601652
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C30 H35 F3 N4 O4 Pd S'
_chemical_formula_weight         711.08
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.774(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.677(2)
_cell_length_b                   13.7723(11)
_cell_length_c                   20.4054(16)
_cell_measurement_reflns_used    5813
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.3
_cell_volume                     6067.3(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w- & \f-scan'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57320
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                6756
_reflns_number_total             8890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601652si20060221_051434.cif
_cod_data_source_block           nurazor
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (41
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6067.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4075261