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_1519381
_publ_section_title
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 Counterion influence on the N--I--N halogen bond
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_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         'C20 H12 Ag N2, 2.5(C H2 Cl2), N O3'
_chemical_formula_sum            'C22.5 H17 Ag Cl5 N3 O3'
_chemical_formula_weight         662.51
_chemical_name_systematic
'[(1,2-bis(pyridin-2-ylethynyl)benzene)silver]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   mixed
_audit_creation_date             2014-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                116.693(4)
_cell_angle_beta                 90.960(3)
_cell_angle_gamma                90.319(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2198(3)
_cell_length_b                   13.3083(5)
_cell_length_c                   14.6862(5)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.8440
_cell_measurement_theta_min      3.7420
_cell_volume                     1260.40(9)
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1245834000
_diffrn_orient_matrix_UB_12      -0.0698770000
_diffrn_orient_matrix_UB_13      0.0354436000
_diffrn_orient_matrix_UB_21      -0.0731939000
_diffrn_orient_matrix_UB_22      -0.1088839000
_diffrn_orient_matrix_UB_23      -0.0899960000
_diffrn_orient_matrix_UB_31      0.1570855000
_diffrn_orient_matrix_UB_32      0.0072618000
_diffrn_orient_matrix_UB_33      -0.0666080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9133
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         66.747
_diffrn_reflns_theta_min         3.369
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.562
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.2855
_exptl_crystal_size_mid          0.2568
_exptl_crystal_size_min          0.1696
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0638P)^2^+2.1264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4251
_reflns_number_total             4436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01053e2.cif
_cod_data_source_block           12-Ag
_cod_depositor_comments
'Adding full bibliography for 1519367--1519381.cif.'
_cod_original_cell_volume        1260.39(9)
_cod_original_formula_sum        'C22.50 H17 Ag Cl5 N3 O3'
_cod_database_code               1519381
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C25 H20 N4 Ag1 O3 Cl4'
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H22A,H22B} of C22, {H21A,H21B} of C21
 At 1.5 times of:
  {H23A,H23B} of C23
2. Others
 Fixed Sof: C23(0.5) H23A(0.5) H23B(0.5)
3.a Riding coordinates:
 C23(H23A,H23B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20)
;