Electron-poor hemilabile dicationic palladium NHC complexes - synthesis, structure and catalytic activity.
Schroeter, Felix; Císařová, Ivana; Soellner, Johannes; Herdtweck, Eberhardt; Strassner, Thomas; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16638–16650; doi:10.1039/c8dt03373k

data_7048042
_publ_section_title
;
 Electron-poor hemilabile dicationic palladium NHC complexes - synthesis,
 structure and catalytic activity.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16638
_journal_page_last               16650
_journal_paper_doi               10.1039/c8dt03373k
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C26 H18 F2 N8 Pd, 2(F6 P)'
_chemical_formula_sum            'C26 H18 F14 N8 P2 Pd'
_chemical_formula_weight         876.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-08-17 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.862(2)
_cell_angle_beta                 77.486(2)
_cell_angle_gamma                76.016(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8636(4)
_cell_length_b                   12.5184(7)
_cell_length_c                   16.0803(9)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.06
_cell_measurement_theta_min      4.735
_cell_volume                     1468.45(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon detector'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7447
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Numerical Mu From Formula
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0217P)^2^+1.1104P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                6795
_reflns_number_total             7447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt03373k2.cif
_cod_data_source_block           4d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048041--7048044.cif.
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_cod_database_code               7048042
_shelx_res_checksum              61109