Halogen-bonding-triggered supramolecular gel formation
Lorenzo Meazza; Jonathan A. Foster; Katharina Fucke; Pierangelo Metrangolo; Giuseppe Resnati; Jonathan W. Steed; Nature Chemistry 5 (2013) 42–47; doi:10.1038/nchem.1496

data_1551486
_publ_section_title
;
 Halogen-bonding-triggered supramolecular gel formation
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              42
_journal_page_last               47
_journal_paper_doi               10.1038/nchem.1496
_journal_volume                  5
_journal_year                    2013
_chemical_formula_moiety         '2(C3 F2 I), C24 H28 N6 O2, 2(H2 O)'
_chemical_formula_sum            'C30 H32 F4 I2 N6 O4'
_chemical_formula_weight         870.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.140(8)
_cell_angle_beta                 83.243(11)
_cell_angle_gamma                78.306(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3339(10)
_cell_length_b                   15.5864(14)
_cell_length_c                   17.6362(17)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.9639
_cell_measurement_theta_min      2.6637
_cell_volume                     1693.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.728
_diffrn_measurement_details
;
  1 omega  -88.00    6.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366  -38.0000 -180.0000 94

  2 omega  -87.00    0.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366  -38.0000  -90.0000 87

  3 omega    7.00   59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5616 -100.0000   60.0000 52

  4 omega  -48.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.9366   77.0000 -120.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1089638000
_diffrn_orient_matrix_UB_12      -0.0050672000
_diffrn_orient_matrix_UB_13      0.0089331000
_diffrn_orient_matrix_UB_21      -0.0082124000
_diffrn_orient_matrix_UB_22      -0.0046218000
_diffrn_orient_matrix_UB_23      -0.0393683000
_diffrn_orient_matrix_UB_31      0.0361559000
_diffrn_orient_matrix_UB_32      -0.0459634000
_diffrn_orient_matrix_UB_33      0.0033367000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1555
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10953
_diffrn_reflns_theta_full        1.00
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.6703
_exptl_crystal_size_mid          0.0905
_exptl_crystal_size_min          0.0459
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.423
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                3716
_reflns_number_total             6580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1496-s2.cif
_cod_data_source_block           ld_28
_cod_original_cell_volume        1693.0(3)
_cod_database_code               1551486
_chemical_oxdiff_formula         'C10 H10 N4 O2 F4 I2'
_reflns_odcompleteness_completeness 86.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32