N⋯I halogen bonding supported stabilization of a discrete pseudo-linear [I12]2−polyiodide
Peuronen, Anssi; Rinta, Heikki; Lahtinen, Manu; CrystEngComm 17 (2015) 1736–; doi:10.1039/C4CE01866D

data_7218351
_publ_section_title
;
 N&#x22EF;I halogen bonding supported stabilization of a discrete
 pseudo-linear [I12]2&#x2212;polyiodide
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1736
_journal_paper_doi               10.1039/C4CE01866D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C20 H40 I4 N4, 2(F6 P)'
_chemical_formula_sum            'C20 H40 F12 I4 N4 P2'
_chemical_formula_weight         1134.10
_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     iterative
_audit_creation_date             2014-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                96.851(5)
_cell_angle_beta                 90.584(5)
_cell_angle_gamma                111.270(7)
_cell_formula_units_Z            1
_cell_length_a                   8.1603(6)
_cell_length_b                   9.2796(8)
_cell_length_c                   11.8828(5)
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.8610
_cell_measurement_theta_min      5.1490
_cell_volume                     831.14(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega -107.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  150.0000 92

  2 omega  -64.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  -60.0000 94

  3 omega  -75.00  -44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  178.0000  -90.0000 31

  4 omega    2.00   79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.8187  -99.0000   60.0000 77

  5 omega  107.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 69

  6 omega   41.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000 -150.0000 75

  7 omega   73.00  149.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000 -150.0000 76

  8 omega   65.00  111.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000    0.0000 46

  9 omega   49.00   95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 46

 10 omega   45.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 42

 11 omega   90.00  175.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -60.0000 85

 12 omega   45.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 44

 13 omega   48.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000 -150.0000 72

 14 omega   38.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 65

 15 omega   89.00  172.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1131105000
_diffrn_orient_matrix_UB_12      0.1396148000
_diffrn_orient_matrix_UB_13      0.0860605000
_diffrn_orient_matrix_UB_21      -0.1684410000
_diffrn_orient_matrix_UB_22      0.0167250000
_diffrn_orient_matrix_UB_23      0.0468665000
_diffrn_orient_matrix_UB_31      -0.0035354000
_diffrn_orient_matrix_UB_32      -0.1119305000
_diffrn_orient_matrix_UB_33      0.0866316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5124
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.979
_diffrn_reflns_theta_min         3.753
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    31.229
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.2031
_exptl_crystal_size_mid          0.1225
_exptl_crystal_size_min          0.0821
_refine_diff_density_max         1.566
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2602
_reflns_number_total             3050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01866d2.cif
_cod_data_source_block           2-2I2_2PF6
_cod_depositor_comments
'Adding full bibliography for 7218347--7218353.cif.'
_cod_original_cell_volume        831.15(10)
_cod_database_code               7218351
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C20 H40 N4 F12 P2 I4'
_reflns_odcompleteness_completeness 98.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_olex2_submission_special_instructions 'No special instructions were received'