Halogen-bond driven self-assembly of triangular macrocycles
Szell, Patrick M. J.; Siiskonen, Antti; Catalano, Luca; Cavallo, Gabriella; Terraneo, Giancarlo; Priimagi, Arri; Bryce, David L.; Metrangolo, Pierangelo; New Journal of Chemistry 42 (2018) 10467–; doi:10.1039/C8NJ00759D

data_7057095
_publ_section_title
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 Halogen-bond driven self-assembly of triangular macrocycles
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10467
_journal_paper_doi               10.1039/C8NJ00759D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C11 H15 I N2'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
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_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
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_cell_length_c                   8.6076(15)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      3.41
_cell_volume                     5070.3(14)
_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  SHELXL
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_computing_structure_solution
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SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.993
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_k_max       43
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         30.640
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_exptl_absorpt_coefficient_mu    2.495
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'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'thin irregular plate'
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.010
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_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 1351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0529P)^2^+13.8334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                3257
_reflns_number_total             3854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00759d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7057094--7057097.cif.'
_cod_original_cell_volume        5070.4(14)
_cod_database_code               7057095
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              18507