Dehydrogenation of Inert Alkyl Groups via Remote C−H Activation: Converting a Propyl Group into a π-Allylic Complex
Giri, Ramesh; Maugel, Nathan; Foxman, Bruce M.; Yu, Jin-Quan; Organometallics 27 (2008) 1667–; doi:10.1021/om8000444

data_4071235
_publ_section_title
;
 Dehydrogenation of Inert Alkyl Groups via Remote C&#x2212;H Activation:
 Converting a Propyl Group into a \p-Allylic Complex
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1667
_journal_paper_doi               10.1021/om8000444
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C17 H21.00 Cl1 N2 O2 Pd1'
_chemical_formula_sum            'C17 H21 Cl N2 O2 Pd'
_chemical_formula_weight         427.22
_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
_audit_creation_date             07-06-04
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 97.645(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4408(5)
_cell_length_b                   9.9882(4)
_cell_length_c                   14.8055(6)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1676.83(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'KappaCCD ApexII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25441
_diffrn_reflns_theta_full        29.578
_diffrn_reflns_theta_max         30.182
_diffrn_reflns_theta_min         2.119
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8508
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.007960
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0493
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0493
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4146
_reflns_number_total             4950
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.16
_oxford_diffrn_Wilson_scale      8.71
_oxford_refine_ls_scale          0.34780(17)
_oxford_structure_analysis_title 'RG in P2(1)/n'
_cod_data_source_file            om8000444-1d.cif
_cod_data_source_block           CRYSTALS_RG_1269
_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      'P 1 21/n 1 '
_cod_original_formula_sum        'C17 H21.00 Cl1 N2 O2 Pd1'
_cod_database_code               4071235