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_7048043
_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         'C28 H21 F2 N9 Pd, 2(F6 P)'
_chemical_formula_sum            'C28 H21 F14 N9 P2 Pd'
_chemical_formula_weight         917.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 98.024(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0292(9)
_cell_length_b                   11.2624(8)
_cell_length_c                   18.3984(12)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    150
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      4.434
_cell_volume                     3288.9(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54110
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.7480
_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    1.854
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0329P)^2^+4.5450P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                6009
_reflns_number_total             7553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt03373k2.cif
_cod_data_source_block           4c
_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.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7048043
_shelx_res_checksum              59052