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_7241436
_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_moiety         'C36 H15 Au F13 P'
_chemical_formula_sum            'C36 H15 Au F13 P'
_chemical_formula_weight         922.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                77.107(2)
_cell_angle_beta                 69.802(2)
_cell_angle_gamma                85.275(2)
_cell_formula_units_Z            4
_cell_length_a                   13.8553(13)
_cell_length_b                   14.7279(14)
_cell_length_c                   17.3368(16)
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.33
_cell_volume                     3236.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         1.566
_exptl_absorpt_coefficient_mu    4.697
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.340
_refine_diff_density_max         3.280
_refine_diff_density_min         -0.725
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9488
_reflns_number_total             11567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00671h2.cif
_cod_data_source_block           275ale
_cod_database_code               7241436
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.298
_shelx_res_checksum              53631