Hydrogen and halogen bonding drive the orthogonal self-assembly of an organic framework possessing 2D channels
Javier Marti-Rujas; Luca Colombo; Jian Lu; Archan Dey; Giancarlo Terraneo; Pierangelo Metrangolo; Tullio Pilati; Giuseppe Resnati; Chem.Commun. 48 (2012) 8207–; doi:10.1039/c2cc33682k

data_7108153
_publ_section_title
;
 Hydrogen and halogen bonding drive the orthogonal self-assembly of an
 organic framework possessing 2D channels
;
_journal_name_full               Chem.Commun.
_journal_page_first              8207
_journal_paper_doi               10.1039/c2cc33682k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C24 H10 F8 I2 N2 O2'
_chemical_formula_sum            'C24 H10 F8 I2 N2 O2'
_chemical_formula_weight         764.14
_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                68.372(2)
_cell_angle_beta                 74.546(3)
_cell_angle_gamma                85.996(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3175(6)
_cell_length_b                   10.3237(6)
_cell_length_c                   13.5796(7)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.15
_cell_volume                     1169.78(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E.,
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXTL
_computing_structure_refinement
'SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'
_computing_structure_solution
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003).
J. Appl. Cryst. 36, 1103.)
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). TWINABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.285
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0950P)^2^+1.4625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4438
_reflns_number_total             5060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc33682k.txt
_cod_data_source_block           lc63
_cod_database_code               7108153