Electronic structures of cyclometalated palladium complexes in the higher oxidation states.
Nguyen, Bao N.; Adrio, Luis A.; Albrecht, Tim; White, Andrew J. P.; Newton, Mark A.; Nachtegaal, Maarten; Figueroa, Santiago J. A.; Hii, King Kuok Mimi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16586–16591; doi:10.1039/c5dt02104a

data_7036181
_publ_section_title
;
 Electronic structures of cyclometalated palladium complexes in the higher
 oxidation states.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16586
_journal_page_last               16591
_journal_paper_doi               10.1039/c5dt02104a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 N2 O4 Pd, 3(C H Cl3)'
_chemical_formula_sum            'C29 H25 Cl9 N2 O4 Pd'
_chemical_formula_weight         890.96
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2014-09-24 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.1400(19)
_cell_angle_beta                 87.1778(14)
_cell_angle_gamma                70.4519(19)
_cell_formula_units_Z            2
_cell_length_a                   9.26266(13)
_cell_length_b                   12.1740(3)
_cell_length_c                   16.6694(3)
_cell_measurement_reflns_used    11590
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.9472
_cell_measurement_theta_min      3.3087
_cell_volume                     1764.55(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19111
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         33.02
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         11645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                9352
_reflns_number_total             11645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02104a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036180--7036181.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7036181