Chiral, Hemilabile Palladium(II) Complexes of Tridentate Oxazolidines, Including C2-Symmetric "Pincers"
Elizabeth T. J. Strong; Steven A. Cardile; Allison L. Brazeau; Michael C. Jennings; Robert McDonald; Nathan D. Jones; Inorganic Chemistry 47 (2008) 10575–10586; doi:10.1021/ic8011926

data_4306340
_publ_contact_author_address
;
Department of Chemistry
The University of Western Ontario
London, Ontario
CANADA N6A 5B7
;
_publ_contact_author_email       njones26@uwo.ca
_publ_contact_author_fax         '(519) 661-3022'
_publ_contact_author_name        'Dr. Nathan D. Jones'
_publ_contact_author_phone       '(519) 661-2111 ext. 84456'
_publ_section_title
;
Chiral, Hemilabile Palladium(II) Complexes of Tridentate Oxazolidines,
Including C2-Symmetric "Pincers"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10575
_journal_page_last               10586
_journal_paper_doi               10.1021/ic8011926
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H22 Cl2 N2 O Pd'
_chemical_formula_sum            'C22 H22 Cl2 N2 O Pd'
_chemical_formula_weight         507.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'June 26th, 2008'
_audit_creation_method
'from SHELXL97 CIF and IUCr SHELXL97-template'
_audit_update_record             '  compilation of CIF files'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8400(3)
_cell_length_b                   14.8979(6)
_cell_length_c                   9.4679(3)
_cell_measurement_reflns_used    6264
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.04
_cell_volume                     1073.74(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13034
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1587 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+0.8390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                3353
_reflns_number_total             3563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8011926_si_003_1.cif
_cod_data_source_block           13bmaj
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4306340