Direct Observation of C‒H Cyclopalladation at Tertiary Positions Enabled by an Exo-Directing Group
Ren, Zhi; Dong, Guangbin; Organometallics 35 (2016) 1057–; doi:10.1021/acs.organomet.6b00185

data_4086458
_publ_section_title
;
 Direct Observation of C--H Cyclopalladation at Tertiary Positions Enabled
 by an Exo-Directing Group
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1057
_journal_paper_doi               10.1021/acs.organomet.6b00185
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C14 H15 N O2, Pd, (C6 H5)3 P'
_chemical_formula_sum            'C32 H30 N O2 P Pd'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_gamma                93.408(3)
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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_computing_publication_material  'Shelxl-2014/7, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
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_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
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_diffrn_source                   'sealed microfocus tube'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model
;
_exptl_crystal_colour            yellow-orange
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_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5283
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0207
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+1.0035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5220
_reflns_number_total             5283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00185_si_004.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086458--4086459.cif.
;
_cod_database_code               4086458
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.364
_shelx_estimated_absorpt_t_max   0.664
_shelx_res_checksum              7594
_shelx_hkl_checksum              35226