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_7057094
_publ_section_title
;
 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         'C6 H5 I N2, C2 H3 N'
_chemical_formula_sum            'C8 H8 I N3'
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   12.462(2)
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_cell_measurement_theta_min      3.08
_cell_volume                     984.2(3)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6457
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    3.205
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_exptl_absorpt_correction_T_min  0.5215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1756
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_refine_ls_R_factor_all          0.0212
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.9507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1677
_reflns_number_total             1756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00759d2.cif
_cod_data_source_block           2_solvate
_cod_depositor_comments
'Adding full bibliography for 7057094--7057097.cif.'
_cod_original_cell_volume        984.3(3)
_cod_database_code               7057094
_shelx_estimated_absorpt_t_min   0.333
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_shelx_res_checksum              41694