Halogen Bonding and π...π Stacking Control Reactivity in the Solid State
Tullio Caronna; Rosalba Liantonio; Thomas A. Logothetis; Pierangelo Metrangolo; Tullio Pilati; Giuseppe Resnati; Journal of the American Chemical Society 126 (2004) 4500–4501; doi:10.1021/ja039884n

data_4112421
_publ_contact_author_address
; C.N.R.-Istituto di Scienze e Tecnologie Molecolari
  Via C. Golgi, 19
  20133 Milano
  Italy
;
_publ_contact_author_email       pila@istm.cnr.it
_publ_contact_author_fax         ++39-02-58354300
_publ_contact_author_name        'Dr. Tullio Pilati'
_publ_contact_author_phone       ++39-02-58354245
_publ_section_title
;
 Halogen Bonding and \p...\p Stacking Control Reactivity in the Solid
 State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4500
_journal_page_last               4501
_journal_paper_doi               10.1021/ja039884n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '(C29 H8 F16 I4 O4),2(C12 H10 N2)'
_chemical_formula_sum            'C53 H28 F16 I4 N4 O4'
_chemical_formula_weight         1596.39
_chemical_name_systematic
; 
pentaerythritol-tetrakis(2,3,5,6-tetrafluoro-4iodophenyl)ether.
trans-1,2-(4-pyridyl)ethylene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.900(2)
_cell_length_b                   10.3505(17)
_cell_length_c                   20.172(3)
_cell_measurement_reflns_used    6457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.325
_cell_measurement_theta_min      2.216
_cell_volume                     2670.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson,1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53977
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  0.676786
_exptl_absorpt_correction_T_min  0.594333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       'oblique prism'
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     481
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.4710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4737
_reflns_number_total             6166
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja039884nsi20040312_105255_1.cif
_cod_data_source_block           re68
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (96 times).

'_geom_angle_publ_flag' value 'NO'
changed to 'no' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (178
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (146 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4112421