Catalytic aerobic oxidation of substituted 8-methylquinolines in Pd(II)-2,6-pyridinedicarboxylic acid systems.
Zhang, Jing; Khaskin, Eugene; Anderson, Nicholas P; Zavalij, Peter Y; Vedernikov, Andrei N; Chemical communications (Cambridge, England)  (2008) 3625–3627; doi:10.1039/b803156h

data_7103275
_publ_section_title
;
 Catalytic aerobic oxidation of substituted 8-methylquinolines in
 Pd(II)-2,6-pyridinedicarboxylic acid systems.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3625
_journal_page_last               3627
_journal_paper_doi               10.1039/b803156h
_journal_year                    2008
_chemical_formula_moiety         'C21 H20 N2 O4 Pd, C H2 Cl2'
_chemical_formula_sum            'C22 H22 Cl2 N2 O4 Pd'
_chemical_formula_weight         555.72
_chemical_name_common            Pd-complex
_chemical_name_systematic
;
Pd-complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                95.7794(4)
_cell_angle_beta                 96.0116(4)
_cell_angle_gamma                100.7455(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8530(3)
_cell_length_b                   10.5424(3)
_cell_length_c                   10.9053(3)
_cell_measurement_reflns_used    13725
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.6
_cell_volume                     1098.39(5)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      610,610,610,1200,1200
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0037118
_diffrn_orient_matrix_UB_12      0.0943382
_diffrn_orient_matrix_UB_13      0.0021909
_diffrn_orient_matrix_UB_21      0.0011757
_diffrn_orient_matrix_UB_22      -0.0066522
_diffrn_orient_matrix_UB_23      -0.0919907
_diffrn_orient_matrix_UB_31      -0.1040649
_diffrn_orient_matrix_UB_32      -0.0228229
_diffrn_orient_matrix_UB_33      -0.0128651
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22144
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.89
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_id                'Vedern/JZhang jz-540a #2 @150K'
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6360
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+1.462P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                5880
_reflns_number_total             6360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803156h.txt
_cod_data_source_block           1596
_cod_depositor_comments
;
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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103275