^13^C and ^19^F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles
Szell, Patrick M. J.; Gabriel, Shaina A.; Gill, Russell D. D.; Wan, Shirley Y. H.; Gabidullin, Bulat; Bryce, David L.; Acta Crystallographica Section C 73 (2017) 157–167; doi:10.1107/S2053229616015023

data_2020826
_publ_section_title
;
 ^13^C and ^19^F solid-state NMR and X-ray crystallographic study of
 halogen-bonded frameworks featuring nitrogen-containing heterocycles
;
_journal_coeditor_code           YP3130
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              157
_journal_page_last               167
_journal_paper_doi               10.1107/S2053229616015023
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 F3 I3, C12 H8 N2'
_chemical_formula_moiety         'C6 F3 I3, C12 H8 N2'
_chemical_formula_sum            'C18 H8 F3 I3 N2'
_chemical_formula_weight         689.96
_chemical_melting_point          453
_chemical_name_systematic
;
1,10-Phenanthroline--1,3,5-trifluoro-2,4,6-triiodobenzene (1/1)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   14.0472(6)
_cell_length_c                   15.8147(6)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.78
_cell_volume                     1903.25(13)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
CIFTAB (Sheldrick, 1997)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and <i>WinGX</i> (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
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_exptl_crystal_size_mid          0.371
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_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+4.2879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                4397
_reflns_number_total             4752
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.261
_shelx_hkl_checksum              33103
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