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_7218347
_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         'C18 H36 I4 N4, 2(F6 P)'
_chemical_formula_sum            'C18 H36 F12 I4 N4 P2'
_chemical_formula_weight         1106.05
_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             2014-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                84.830(6)
_cell_angle_beta                 86.312(6)
_cell_angle_gamma                74.381(6)
_cell_formula_units_Z            1
_cell_length_a                   7.3275(5)
_cell_length_b                   8.5017(6)
_cell_length_c                   13.4868(9)
_cell_measurement_reflns_used    3154
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.9079
_cell_measurement_theta_min      3.2932
_cell_volume                     805.16(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega -110.00  -20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -30.0000  120.0000 90

  2 omega  -45.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -60.0000 75

  3 omega  -46.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   30.0000   90.0000 73

  4 omega   23.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.8187 -125.0000   60.0000 75

  5 omega   29.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.8187  -99.0000 -180.0000 35

  6 omega   43.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 31

  7 omega   77.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  -60.0000 35

  8 omega   79.00  134.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000 -120.0000 55

  9 omega   43.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  120.0000 72

 10 omega   38.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 50

 11 omega   49.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 49

 12 omega   38.00   68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 30

 13 omega   38.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 31

 14 omega   73.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000  150.0000 26

 15 omega   52.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  120.0000 38

 16 omega  108.00  149.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000  150.0000 41

 17 omega   93.00  140.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  120.0000 47

 18 omega   43.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 28

 19 omega   95.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 83

 20 omega   89.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -109.0000  175.0000 25

 21 omega   53.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000 -120.0000 95

 22 omega   45.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000 -120.0000 31
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1270839000
_diffrn_orient_matrix_UB_12      0.0965201000
_diffrn_orient_matrix_UB_13      0.0816740000
_diffrn_orient_matrix_UB_21      -0.0671315000
_diffrn_orient_matrix_UB_22      0.1471261000
_diffrn_orient_matrix_UB_23      -0.0765357000
_diffrn_orient_matrix_UB_31      -0.1645689000
_diffrn_orient_matrix_UB_32      -0.0681446000
_diffrn_orient_matrix_UB_33      -0.0254829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.931
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    32.151
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.037
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.2328
_exptl_crystal_size_mid          0.1572
_exptl_crystal_size_min          0.1167
_refine_diff_density_max         2.290
_refine_diff_density_min         -2.884
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0946P)^2^+11.5204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2637
_reflns_number_total             2922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01866d2.cif
_cod_data_source_block           1-2I2_2PF6
_cod_depositor_comments
'Adding full bibliography for 7218347--7218353.cif.'
_cod_original_cell_volume        805.17(10)
_cod_database_code               7218347
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C18 H18 N4 F12 P2 I4'
_reflns_odcompleteness_completeness 99.81
_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. Uiso/Uaniso restraints and constraints
Uanis(F6A) \\sim Ueq, Uanis(F6B) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F3B)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F4B) \\sim Ueq, Uanis(F5B) \\sim Ueq,
Uanis(F5A) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.012
3. Others
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
4.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)
;
_olex2_submission_special_instructions 'No special instructions were received'