Halogen bonding between entirely negative fluorine atoms? Evidence from the crystal packing of some gold(i) and gold(iii) complexes with extensively fluorinated m-terphenyl ligands and triphenylphosphane
Sava, Alexandru; Kegyes, Krisztina T.; Popuş, Bianca T.; Dan, Bernadette C.; Silvestru, Cristian; Raţ, Ciprian I.; CrystEngComm  (2020) –; doi:10.1039/D0CE00671H

data_7241439
_publ_section_title
;
 Halogen bonding between entirely negative fluorine atoms? Evidence from
 the crystal packing of some gold(i) and gold(iii) complexes with
 extensively fluorinated m-terphenyl ligands and triphenylphosphane
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00671H
_journal_year                    2020
_chemical_formula_sum            'C37 H16 Au Cl5 F13 P'
_chemical_formula_weight         1112.68
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.950(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3840(4)
_cell_length_b                   15.1675(6)
_cell_length_c                   24.3914(10)
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    200.1(3)
_cell_measurement_theta_max      30.6920
_cell_measurement_theta_min      2.0790
_cell_volume                     3813.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         1.682
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0223P)^2^+5.6076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5806
_reflns_number_total             6834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00671h2.cif
_cod_data_source_block           shI_3642_CrSi
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241439
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.356
_shelx_estimated_absorpt_t_max   0.845
_shelx_res_checksum              87183