Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.; The journal of physical chemistry. A 123 (2019) 7113–7123; doi:10.1021/acs.jpca.9b05549

data_1552726
_publ_section_title
;
 Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of
 Halogen-Bond Acceptors in Halogen Bonding.
;
_journal_issue                   32
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7113
_journal_page_last               7123
_journal_paper_doi               10.1021/acs.jpca.9b05549
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C6 H7 N O, I2'
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_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev924 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_min         2.712
_diffrn_source                   'sealed tube X-ray source'
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_exptl_absorpt_correction_T_min  0.418788
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_exptl_absorpt_process_details
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5016
_refine_ls_number_restraints     0
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_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^)+(0.0240P)^2^+1.3590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4449
_reflns_number_total             5016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b05549_si_006.cif
_cod_data_source_block           RS76_0m
_cod_original_cell_volume        474.69(10)
_cod_database_code               1552726
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.235
_shelx_estimated_absorpt_t_max   0.827
_shelx_res_checksum              7386
_shelx_hkl_checksum              70594