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_7048044
_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 H24 Cl N8 Pd, F6 P'
_chemical_formula_sum            'C28 H24 Cl F6 N8 P Pd'
_chemical_formula_weight         759.37
_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
;
2018-10-23 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.055(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4023(5)
_cell_length_b                   20.9123(8)
_cell_length_c                   12.4921(4)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.95
_cell_volume                     3267.4(2)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_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_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon II detector'
_diffrn_detector_type            'Charge-Integrating Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            143203
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0231P)^2^+3.1774P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                7387
_reflns_number_total             8113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt03373k2.cif
_cod_data_source_block           js_fs1995_k3_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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               7048044
_shelx_res_checksum              50805
_shelx_fab_checksum              35015