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_1552729
_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         'C8 H6 N2 O, I2'
_chemical_formula_sum            'C8 H6 I2 N2 O'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 95.818(4)
_cell_angle_gamma                90
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_cell_length_c                   11.9038(11)
_cell_measurement_reflns_used    5447
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1884
_cell_measurement_theta_min      3.5331
_cell_volume                     1032.7(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_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_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.933
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_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14227
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.933
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_diffrn_reflns_theta_max         33.273
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0125P)^2^+0.5846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2956
_reflns_number_total             3715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b05549_si_003.cif
_cod_data_source_block           RS58_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552729
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.444
_shelx_res_checksum              73600
_shelx_hkl_checksum              60791