The first two examples of halogen bonding with a sigma hole-donating fluorine in Csp3-F…Osp3 interaction from polyfluorinated trans-dihalo-palladium(II) di-substituted pyridine complexes
Elakkat, Vijayanath; Chang, Chu-Jun; Chen, Jun-Yu; Fang, Yung-Cheng; Shen, Chia-Rui; LIU, Ling-Kang; Lu, Norman; Chemical Communications  (2019) –; doi:10.1039/C9CC06731K

data_7124320
_publ_section_title
;
 The first two examples of halogen bonding with a sigma hole-donating
 fluorine in Csp3-F&#x2026;Osp3 interaction from polyfluorinated
 trans-dihalo-palladium(II) di-substituted pyridine complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06731K
_journal_year                    2019
_chemical_formula_moiety         'C18 H18 Cl2 F8 N2 O2 Pd'
_chemical_formula_sum            'C18 H18 Cl2 F8 N2 O2 Pd'
_chemical_formula_weight         623.64
_chemical_melting_point          411.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-08-23 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.6250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0691(2)
_cell_length_b                   18.6278(5)
_cell_length_c                   8.7985(3)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.19
_cell_volume                     1091.30(6)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 740)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11039
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethyl sulfoxide, water'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0137P)^2^+0.6841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2195
_reflns_number_total             2398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06731k2.cif
_cod_data_source_block           i16265
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7124320
_shelxl_version_number           2013-4
_shelx_res_checksum              21328