Counterion influence on the N–I–N halogen bond
Bedin, Michele; Karim, Alavi; Reitti, Marcus; Carlsson, Anna-Carin C.; Topić, Filip; Cetina, Mario; Pan, Fangfang; Havel, Vaclav; Al-Ameri, Fatima; Sindelar, Vladimir; Rissanen, Kari; Gräfenstein, Jürgen; Erdélyi, Máté; Chem. Sci. 6 (2015) 3746–; doi:10.1039/C5SC01053E

data_1519372
_publ_section_title
;
 Counterion influence on the N--I--N halogen bond
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              3746
_journal_paper_doi               10.1039/C5SC01053E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C10 H10 I N2 +, N O3 -'
_chemical_formula_sum            'C10 H10 I N3 O3'
_chemical_formula_weight         347.11
_chemical_name_systematic        '[bis(pyridine)iodine]nitrate'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.491(4)
_cell_angle_beta                 94.725(4)
_cell_angle_gamma                117.637(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0864(3)
_cell_length_b                   7.4613(3)
_cell_length_c                   13.5366(6)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      29.2710
_cell_measurement_theta_min      5.8090
_cell_volume                     614.97(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_unetI/netI     0.030
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.410
_diffrn_reflns_theta_min         3.167
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3322
_reflns_number_total             5116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01053e2.cif
_cod_data_source_block           7-I
_cod_depositor_comments
'Adding full bibliography for 1519367--1519381.cif.'
_cod_database_code               1519372
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.693
_shelx_res_checksum              51728
_shelx_hkl_checksum              16555