The many flavours of halogen bonds – message from experimental electron density and Raman spectroscopy
Wang, Ruimin; George, Janine; Potts, Shannon Kimberly; Kremer, Marius; Dronskowski, Richard; Englert, Ulli; Acta Crystallographica Section C Structural Chemistry 75 (2019) –; doi:10.1107/S205322961901132X

data_2021751
_publ_section_title
;
 The many flavours of halogen bonds -- message from experimental electron
 density and Raman spectroscopy
;
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S205322961901132X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C6 F4 I2, C6 H12 N2'
_chemical_formula_sum            'C12 H12 F4 I2 N2'
_chemical_formula_weight         514.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     other
_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             '11-Mar-19 T13:02:50-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                107.3260(12)
_cell_angle_beta                 92.9637(12)
_cell_angle_gamma                104.7718(12)
_cell_formula_units_Z            2
_cell_length_a                   6.77971(9)
_cell_length_b                   10.82624(17)
_cell_length_c                   11.36217(17)
_cell_measurement_reflns_used    66670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.69
_cell_measurement_theta_min      3.13
_cell_volume                     762.42(2)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Stoe & Cie Stadivari goniometer with Pilatus 200k area detector'
_diffrn_measurement_method       'fine slice omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            143675
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.498
_diffrn_reflns_theta_min         3.138
_diffrn_source                   'XENOCS microsource'
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_T_max  0.6908
_exptl_absorpt_correction_T_min  0.2445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (X-Area 1.78)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_description       rod
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0050(6)
_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   0.994
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         12807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.00006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9751
_reflns_number_total             12807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rh3011sup4.txt
_cod_data_source_block           s1mm
_cod_database_code               2021751
_shelx_estimated_absorpt_t_min   0.400
_shelx_estimated_absorpt_t_max   0.885