Halogen bonding in fluorine: experimental charge density study on intermolecular FF and FS donor-acceptor contacts
Mysore S. Pavan; Karothu Durga Prasad; T. N. Guru Row; Chem.Commun. 49 (2013) 7558–; doi:10.1039/c3cc43513j

data_7109625
_publ_section_title
;
 Halogen bonding in fluorine: experimental charge density study on
 intermolecular FF and FS donor-acceptor contacts
;
_journal_name_full               Chem.Commun.
_journal_page_first              7558
_journal_paper_doi               10.1039/c3cc43513j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C18 H2 F10 N2 S2'
_chemical_formula_sum            'C18 H2 F10 N2 S2'
_chemical_formula_weight         500.36
_chemical_name_common            4,4'-bis(perfluorophenyl)-2,2'-bithiazole
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '25-Apr-04 T10:44:13-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90.574(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.94427(5)
_cell_length_b                   9.9334(1)
_cell_length_c                   16.7690(1)
_cell_measurement_reflns_used    45754
_cell_measurement_temperature    110
_cell_measurement_theta_max      52.0816
_cell_measurement_theta_min      2.3783
_cell_volume                     823.541(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11909
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        50.14
_diffrn_reflns_theta_max         50.13
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         119009
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.197
_refine_ls_extinction_coef       0.130(9)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         7649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
where
     calc w2 = q/[s^2^(Fo^2^) + (0.04 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.03
_reflns_number_gt                7649
_reflns_number_total             8693
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3cc43513j.txt
_cod_data_source_block           FF
_cod_original_cell_volume        823.540(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7109625