Syntheses and Thermolysis of Arylpalladium Hydroxide Complexes: Implications for C(sp2)‒OH Bond-Forming Reductive Elimination To Generate Phenol Derivatives
Hayashi, Yumi; Wada, Shinji; Yamashita, Makoto; Nozaki, Kyoko; Organometallics 31 (2012) 1073–; doi:10.1021/om201142s

data_4068137
_publ_section_title
;
 Syntheses and Thermolysis of Arylpalladium Hydroxide Complexes:
 Implications for C(sp2)--OH Bond-Forming Reductive Elimination To
 Generate Phenol Derivatives
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1073
_journal_paper_doi               10.1021/om201142s
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C39 H59 I N O3 P Pd'
_chemical_formula_weight         854.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.975(5)
_cell_angle_beta                 98.133(5)
_cell_angle_gamma                97.338(5)
_cell_formula_units_Z            2
_cell_length_a                   11.387(4)
_cell_length_b                   11.486(4)
_cell_length_c                   15.199(5)
_cell_measurement_reflns_used    4814
_cell_measurement_temperature    103.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0357
_cell_volume                     1926.7(11)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'RIGAKU/MSC Meacury CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             876
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+4.0355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                5266
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201142s_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_cell_volume        1926.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068137