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_7202649
_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 F 5I, C7 H9 N'
_chemical_formula_sum            'C13 H9 F5 I N'
_chemical_formula_weight         401.11
_chemical_name_common            '3,5-dimethylpyridine pentafluoroiodobenzene'
_chemical_name_systematic
;
3,5-dimethylpyridine pentafluoroiodobenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.479(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2792(5)
_cell_length_b                   12.9453(7)
_cell_length_c                   15.2214(11)
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1427.78(16)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2149
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.866
_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         2.736
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+15.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                2039
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b617929k.txt
_cod_data_source_block           1.4lt
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7202649