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_1552730
_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_sum            'C7 H10 I2 N2 O'
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_atom_sites_solution_secondary   difmap
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_cell_length_a                   8.2802(5)
_cell_length_b                   8.4250(5)
_cell_length_c                   9.0335(5)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2125
_cell_measurement_theta_min      3.0062
_cell_volume                     549.28(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
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_computing_structure_refinement
;  
SHELXL-2018/1 (Sheldrick, 2015, 2018), 
SHELXLE Rev882 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         33.210
_diffrn_reflns_theta_min         3.719
_diffrn_source                   'sealed tube X-ray source'
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_exptl_absorpt_correction_T_min  0.6826
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_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 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-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0489
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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^)+(0.0128P)^2^+0.3528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3161
_reflns_number_total             4172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b05549_si_002.cif
_cod_data_source_block           RS54_0m
_cod_database_code               1552730
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.574
_shelx_res_checksum              95697
_shelx_hkl_checksum              59689