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_1519377
_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         'C10 H10 Ag N2, C F3 O3 S'
_chemical_formula_sum            'C11 H10 Ag F3 N2 O3 S'
_chemical_formula_weight         415.14
_chemical_name_systematic        '[bis(pyridine)silver]triflate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-19
_audit_creation_method
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Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.624(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9520(4)
_cell_length_b                   17.2940(6)
_cell_length_c                   10.7947(6)
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     1477.36(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8464
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0260P)^2^+2.0055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2194
_reflns_number_total             3698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01053e2.cif
_cod_data_source_block           5-Ag
_cod_depositor_comments
'Adding full bibliography for 1519367--1519381.cif.'
_cod_database_code               1519377
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.092) H2(0.099) H3(0.104) H4(0.103) H5(0.082) H6(0.082)
 H7(0.096) H8(0.094) H9(0.096) H10(0.083)
 Fixed X: H1(0.5782) H2(0.577) H3(0.7478) H4(0.9168) H5(0.9124) H6(0.6233)
 H7(0.6098) H8(0.7155) H9(0.8384) H10(0.8444)
 Fixed Y: H1(0.862) H2(0.7385) H3(0.6449) H4(0.6785) H5(0.8037) H6(1.0167)
 H7(1.1261) H8(1.242) H9(1.2435) H10(1.1319)
 Fixed Z: H1(0.6076) H2(0.6878) H3(0.6113) H4(0.4553) H5(0.3827) H6(0.149)
 H7(0.0266) H8(0.1097) H9(0.3142) H10(0.4308)
;
_olex2_submission_special_instructions 'No special instructions were received'