Co-crystals of iodopentafluorobenzene with nitrogen donors: 2-D molecular assemblies through halogen bonding and aryl?perfluoroaryl interactions
Aleksandra Wasilewska; Maria Gdaniec; Tadeusz Połoński; CrystEngComm 9 (2007) 203–; doi:10.1039/b617929k

data_7202647
_publ_section_title
;
 Co-crystals of iodopentafluorobenzene with nitrogen donors: 2-D
 molecular assemblies through halogen bonding and aryl?perfluoroaryl
 interactions
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              203
_journal_paper_doi               10.1039/b617929k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C6 F5 I, C7 H9 N'
_chemical_formula_sum            'C13 H9 F5 I N'
_chemical_formula_weight         401.11
_chemical_name_common
'2,6-dimethylpyridine pentafluoroiodobenzene 1/1 adduct'
_chemical_name_systematic
;
2,6-dimethylpyridine pentafluoroiodobenzene 1/1 adduct
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.881(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3936(9)
_cell_length_b                   15.4467(19)
_cell_length_c                   12.0105(13)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1371.5(3)
_computing_cell_refinement
;
Oxford Diffraction, CrysAlis Software, Version 1.171, 2004
;
_computing_data_collection
;
Oxford Diffraction, CrysAlis Software, Version 1.171, 2004
;
_computing_data_reduction
;
Oxford Diffraction, CrysAlis Software, Version 1.171, 2004
;
_computing_molecular_graphics
; Stereochemical Workstation (Siemens
Analytical X-Ray Instruments, Inc., 1989). Mercury, Version 1.3
(Bruno et al., 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Kuma KM4CCD \k geometry'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4193
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  .490
_exptl_absorpt_correction_T_min  .414
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0020(3)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                1306
_reflns_number_total             1396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b617929k.txt
_cod_data_source_block           1-3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7202647