Perfluorocarbon−Hydrocarbon Self-Assembly: First Crystalline Halogen-Bonded Complex Involving Bromoperfluoroalkanes
Liantonio, Rosalba; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea; Crystal Growth & Design 3 (2003) 799–; doi:10.1021/cg034098f

data_4505760
_publ_section_title
;
 Perfluorocarbon&#x2212;Hydrocarbon Self-Assembly:&#x2009; First
 Crystalline Halogen-Bonded Complex Involving Bromoperfluoroalkanes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              799
_journal_paper_doi               10.1021/cg034098f
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         '(C10 H16 N2), (C8 Br2 F16)'
_chemical_formula_sum            'C18 H16 Br2 F16 N2'
_chemical_formula_weight         724.15
_chemical_name_systematic
; 
 4,4,4',4'-tetramethyl-p-phenylenediamine. 1,8-dibromoperfluorooctane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.881(3)
_cell_angle_beta                 92.386(3)
_cell_angle_gamma                90.412(3)
_cell_formula_units_Z            1
_cell_length_a                   5.5807(10)
_cell_length_b                   6.1359(10)
_cell_length_c                   18.425(3)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      40.723
_cell_measurement_theta_min      4.431
_cell_volume                     629.55(18)
_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      291(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.783789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                1700
_reflns_number_total             2476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034098fsi20030627_115116.cif
_cod_data_source_block           re29
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505760