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_1551487
_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         'C6 F4 I2, C16 H20 N6 O2'
_chemical_formula_sum            'C22 H20 F4 I2 N6 O2'
_chemical_formula_weight         730.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.188(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6214(7)
_cell_length_b                   9.4623(15)
_cell_length_c                   28.332(5)
_cell_measurement_reflns_used    6351
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.6493
_cell_measurement_theta_min      2.5834
_cell_volume                     1238.7(3)
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
  1 omega  -65.00  -15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849  -57.0000    0.0000 50

  2 omega  -87.00   -1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849  -38.0000   90.0000 86

  3 omega  -69.00  -35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849   19.0000  -60.0000 34

  4 omega  -26.00   42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849   19.0000  -60.0000 68

  5 omega   77.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0099  179.0000 -150.0000 26

  6 omega  -95.00   -5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849  -57.0000   30.0000 90

  7 omega  -48.00   42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849   57.0000 -180.0000 90

  8 omega  -99.00   18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849  -19.0000 -180.0000 117

  9 omega -103.00  -78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.3849 -179.0000 -120.0000 25

 10 omega   56.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0099  179.0000  150.0000 47

 11 omega   -3.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0099   77.0000  -60.0000 100

 12 omega   47.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0099 -169.0000  -31.0000 56

 13 omega   56.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0099  179.0000   90.0000 47
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0034495000
_diffrn_orient_matrix_UB_12      -0.0310782000
_diffrn_orient_matrix_UB_13      -0.0228055000
_diffrn_orient_matrix_UB_21      0.0638635000
_diffrn_orient_matrix_UB_22      0.0616337000
_diffrn_orient_matrix_UB_23      -0.0094678000
_diffrn_orient_matrix_UB_31      0.1396256000
_diffrn_orient_matrix_UB_32      -0.0289004000
_diffrn_orient_matrix_UB_33      0.0043232000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24747
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.616
_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    1.9578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.7121
_exptl_crystal_size_mid          0.1213
_exptl_crystal_size_min          0.0594
_refine_diff_density_max         1.510095
_refine_diff_density_min         -2.082888
_refine_diff_density_rms         0.252296
_refine_ls_d_res_high            0.660276
_refine_ls_d_res_low             7.867876
_refine_ls_goodness_of_fit_ref   1.281629
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281629
_refine_ls_R_factor_all          0.051855
_refine_ls_R_factor_gt           0.043799
_refine_ls_shift/su_max          0.0712
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+1.4898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070696
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              0
_reflns_number_gt                3827
_reflns_number_total             4264
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            nchem.1496-s3.cif
_cod_data_source_block           ld4820
_cod_database_code               1551487