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_7108152
_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 H11 N2 O2 F8 I2 1+, 2(C6 H4 Br2), I 1-'
_chemical_formula_sum            'C36 H19 Br4 F8 I3 N2 O2'
_chemical_formula_weight         1363.87
_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                92.354(3)
_cell_angle_beta                 94.750(3)
_cell_angle_gamma                98.469(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2497(4)
_cell_length_b                   11.8502(6)
_cell_length_c                   19.1570(10)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.56
_cell_volume                     2066.76(18)
_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      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.879
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37595
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    6.206
_exptl_absorpt_correction_T_max  0.3649
_exptl_absorpt_correction_T_min  0.2764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.454
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         13288
_refine_ls_number_restraints     691
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+21.9718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                9168
_reflns_number_total             13288
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc33682k.txt
_cod_data_source_block           jm062
_cod_original_cell_volume        2066.76(17)
_cod_database_code               7108152