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_7202646
_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, C8 H11 N'
_chemical_formula_sum            'C14 H11 F5 I N'
_chemical_formula_weight         415.14
_chemical_name_common
'2,4,6-trimethylpyridine pentafluoroiodobenzene'
_chemical_name_systematic
;
2,4,6-trimethylpyridine pentafluoroiodobenzene
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5677(4)
_cell_length_b                   16.7343(6)
_cell_length_c                   11.6003(3)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1469.06(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5803
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0049(4)
_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   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.4024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                1191
_reflns_number_total             1501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b617929k.txt
_cod_data_source_block           1.2
_cod_database_code               7202646