[Pd(NHC)(PR3)] (NHC = N-heterocyclic carbene) catalysed alcohol oxidation using molecular oxygen.
Jurčík, Václav; Schmid, Thibault E.; Dumont, Quentin; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12619–12623; doi:10.1039/c2dt30133d

data_7030310
_publ_section_title
;
 [Pd(NHC)(PR3)] (NHC = N-heterocyclic carbene) catalysed alcohol oxidation
 using molecular oxygen.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12619
_journal_page_last               12623
_journal_paper_doi               10.1039/c2dt30133d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C45 H71 N2 O2 P Pd, C H2 Cl2, C6 H6, 0.5(C5 H12)'
_chemical_formula_sum            'C54.5 H85 Cl2 N2 O2 P Pd'
_chemical_formula_weight         1008.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.148(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.578(7)
_cell_length_b                   26.279(12)
_cell_length_c                   16.698(9)
_cell_measurement_reflns_used    10511
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     5557(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       '\w scans'
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.151
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10183
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+22.8400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                8149
_reflns_number_total             10183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30133d.txt
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C54.50 H85 Cl2 N2 O2 P Pd'
_cod_database_code               7030310