##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'SHELXL-2018/1'
_journal_date_recd_electronic     2020-04-21
_journal_date_accepted     2020-04-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2020
_journal_volume     76
_journal_issue      6
_journal_page_first     780
_journal_page_last     784
_journal_paper_category     GM
_journal_paper_doi     10.1107/S205698902000585X
_journal_coeditor_code     HB7908
_publ_contact_author_name     'Dr Ganna A. Senchyk'
_publ_contact_author_address
;
Inorganic Chemistry Department
National Taras Shevchenko University of Kyiv
Volodymyrska Str. 64/13
Kyiv 01601
Ukraine
;
_publ_contact_author_email     senchyk.ganna@gmail.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
4,4'-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium)
pentafluoridooxidovanadate(V)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Senchyk, Ganna A.' ?
;
Inorganic Chemistry Department
National Taras Shevchenko University of Kyiv
Volodymyrska Str. 64/13
01601 Kyiv
Ukraine
;
    'Lysenko, Andrey B.' ?
;
Inorganic Chemistry Department
National Taras Shevchenko University of Kyiv
Volodymyrska Str. 64/13
01601 Kyiv
Ukraine
;
    'Krautscheid, Harald' ?
;
Institute of Inorganic Chemistry
Leipzig University
Johannisallee 29
D-04103 Leipzig
Germany
;
    'Domasevitch, Kostiantyn V.' ?
;
Inorganic Chemistry Department
National Taras Shevchenko University of Kyiv
Volodymyrska Str. 64/13
01601 Kyiv
Ukraine
;
_publ_section_synopsis
;
In the structure of the title salt, second-order Jahn--Teller distortion of the
coordination octahedra around V ions is reflected by coexistence of short
V---O bonds and trans-positioned long V---F bonds, with four equatorial
V---F distances being intermediate in magnitude. Hydrogen bonding of the
anions is restricted to F-atom acceptors only, with particularly strong
N--H...F interactions [N...F = 2.5072(15) Å] established by axial and
cis-positioned equatorial F atoms.
;
data_I
_audit_creation_method     'SHELXL-2018/1'
_chemical_name_systematic
;
4,4'-(Propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium)
pentafluoridooxidovanadate(V)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C7 H12 N6 2+, F5 O V 2-'
_chemical_formula_sum     'C7 H12 F5 N6 O V'
_chemical_formula_iupac     '(C7 H12 N6) [V F5 O]'
_chemical_formula_weight     342.17
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     6.5915(4)
_cell_length_b     12.1969(10)
_cell_length_c     15.5669(10)
_cell_angle_alpha     90
_cell_angle_beta     97.617(8)
_cell_angle_gamma     90
_cell_volume     1240.47(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8000
_cell_measurement_theta_min     3.221
_cell_measurement_theta_max     28.114
_cell_measurement_temperature     213(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.250
_exptl_crystal_size_mid     0.220
_exptl_crystal_size_min     0.200
_exptl_crystal_density_diffrn     1.832
_exptl_crystal_F_000     688
_exptl_absorpt_coefficient_mu     0.869
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_absorpt_correction_T_min     0.2718
_exptl_absorpt_correction_T_max     0.3025
_diffrn_ambient_temperature     213(2)
_diffrn_source     'fine-focus sealed tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Stoe Image plate diffraction system'
_diffrn_measurement_method     'φ oscillation scans'
_diffrn_reflns_number     10733
_diffrn_reflns_av_R_equivalents     0.0282
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_theta_min     3.221
_diffrn_reflns_theta_max     28.114
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.980
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_refine_special_details     ?
_reflns_number_total     2965
_reflns_number_gt     2513
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0317
_refine_ls_R_factor_gt     0.0279
_refine_ls_wR_factor_gt     0.0788
_refine_ls_wR_factor_ref     0.0799
_refine_ls_goodness_of_fit_ref     1.006
_refine_ls_restrained_S_all     1.006
_refine_ls_number_reflns     2965
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0603P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.367
_refine_diff_density_min     -0.278
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'V' 'V' 0.3005 0.5294
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_cell_refinement
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Diamond (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX  (Farrugia, 2012)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    V V1 0.13004(4) 0.20736(2) 0.37557(2) 0.02234(9) Uani d 1 . .
    O O1 -0.0838(2) 0.25118(10) 0.33158(9) 0.0429(3) Uani d 1 . .
    F F1 0.41341(13) 0.14981(7) 0.43607(6) 0.0320(2) Uani d 1 . .
    F F2 0.18077(15) 0.11480(7) 0.29038(6) 0.0361(2) Uani d 1 . .
    F F3 0.28439(17) 0.31538(8) 0.33574(7) 0.0422(2) Uani d 1 . .
    F F4 0.14112(15) 0.29233(6) 0.47771(6) 0.0310(2) Uani d 1 . .
    F F5 0.03593(14) 0.09762(7) 0.43649(6) 0.0329(2) Uani d 1 . .
    N N1 0.27600(18) -0.00076(9) 0.03807(8) 0.0250(2) Uani d 1 . .
    H H1N 0.317783 -0.068386 0.043251 0.038 Uiso calc 1 . .
    N N2 0.2150(2) 0.04943(10) -0.03920(8) 0.0290(3) Uani d 1 . .
    N N3 0.19669(16) 0.16124(9) 0.07027(8) 0.0214(2) Uani d 1 . .
    N N4 0.88170(17) 0.52627(10) 0.14823(8) 0.0260(3) Uani d 1 . .
    H H2N 0.961582 0.566665 0.121121 0.039 Uiso calc 1 . .
    N N5 0.8618(2) 0.53656(11) 0.23383(9) 0.0333(3) Uani d 1 . .
    N N6 0.66746(17) 0.40329(9) 0.17358(8) 0.0237(2) Uani d 1 . .
    C C1 0.2642(2) 0.06477(11) 0.10324(10) 0.0262(3) Uani d 1 . .
    H H1 0.296938 0.047489 0.162296 0.031 Uiso calc 1 . .
    C C2 0.1676(2) 0.14804(11) -0.01688(10) 0.0283(3) Uani d 1 . .
    H H2 0.119140 0.203342 -0.056412 0.034 Uiso calc 1 . .
    C C3 0.7655(2) 0.44809(10) 0.11223(9) 0.0238(3) Uani d 1 . .
    H H3 0.752834 0.426919 0.053704 0.029 Uiso calc 1 . .
    C C4 0.7297(2) 0.46124(12) 0.24712(10) 0.0312(3) Uani d 1 . .
    H H4 0.682993 0.448455 0.300737 0.037 Uiso calc 1 . .
    C C5 0.1521(2) 0.26078(11) 0.11809(10) 0.0261(3) Uani d 1 . .
    H H5A 0.139985 0.240949 0.178200 0.031 Uiso calc 1 . .
    H H5B 0.020264 0.290896 0.092153 0.031 Uiso calc 1 . .
    C C6 0.3158(2) 0.34849(11) 0.11766(10) 0.0270(3) Uani d 1 . .
    H H6A 0.330379 0.367237 0.057561 0.032 Uiso calc 1 . .
    H H6B 0.272302 0.414699 0.145844 0.032 Uiso calc 1 . .
    C C7 0.5216(2) 0.31175(11) 0.16388(10) 0.0274(3) Uani d 1 . .
    H H7A 0.504179 0.282923 0.221218 0.033 Uiso calc 1 . .
    H H7B 0.575771 0.252713 0.130794 0.033 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    V1 O1 . 1.5767(12) y
    V1 F5 . 1.7977(9) y
    V1 F2 . 1.8062(9) y
    V1 F3 . 1.8228(10) y
    V1 F4 . 1.8913(9) y
    V1 F1 . 2.0981(9) y
    N1 C1 . 1.3019(19) ?
    N1 N2 . 1.3621(18) ?
    N1 H1N . 0.8700 ?
    N2 C2 . 1.3014(19) ?
    N3 C1 . 1.3361(16) ?
    N3 C2 . 1.354(2) ?
    N3 C5 . 1.4740(17) ?
    N4 C3 . 1.3022(17) ?
    N4 N5 . 1.362(2) ?
    N4 H2N . 0.8700 ?
    N5 C4 . 1.301(2) ?
    N6 C3 . 1.3387(19) ?
    N6 C4 . 1.3615(19) ?
    N6 C7 . 1.4683(17) ?
    C1 H1 . 0.9400 ?
    C2 H2 . 0.9400 ?
    C3 H3 . 0.9400 ?
    C4 H4 . 0.9400 ?
    C5 C6 . 1.5201(19) ?
    C5 H5A . 0.9800 ?
    C5 H5B . 0.9800 ?
    C6 C7 . 1.5160(19) ?
    C6 H6A . 0.9800 ?
    C6 H6B . 0.9800 ?
    C7 H7A . 0.9800 ?
    C7 H7B . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 V1 F5 . . 97.49(6) y
    O1 V1 F2 . . 97.75(6) y
    F5 V1 F2 . . 91.86(5) y
    O1 V1 F3 . . 96.57(6) y
    F5 V1 F3 . . 164.75(5) y
    F2 V1 F3 . . 92.06(5) y
    O1 V1 F4 . . 96.44(6) y
    F5 V1 F4 . . 86.68(4) y
    F2 V1 F4 . . 165.81(4) y
    F3 V1 F4 . . 85.92(4) y
    O1 V1 F1 . . 179.08(6) y
    F5 V1 F1 . . 82.13(4) ?
    F2 V1 F1 . . 83.11(4) ?
    F3 V1 F1 . . 83.73(5) ?
    F4 V1 F1 . . 82.71(4) ?
    C1 N1 N2 . . 111.79(11) y
    C1 N1 H1N . . 124.1 ?
    N2 N1 H1N . . 124.1 ?
    C2 N2 N1 . . 103.46(12) y
    C1 N3 C2 . . 106.01(12) ?
    C1 N3 C5 . . 127.58(13) ?
    C2 N3 C5 . . 126.34(12) ?
    C3 N4 N5 . . 111.17(12) y
    C3 N4 H2N . . 124.4 ?
    N5 N4 H2N . . 124.4 ?
    C4 N5 N4 . . 104.11(12) y
    C3 N6 C4 . . 105.54(12) ?
    C3 N6 C7 . . 127.50(12) ?
    C4 N6 C7 . . 126.96(13) ?
    N1 C1 N3 . . 107.01(12) ?
    N1 C1 H1 . . 126.5 ?
    N3 C1 H1 . . 126.5 ?
    N2 C2 N3 . . 111.73(13) ?
    N2 C2 H2 . . 124.1 ?
    N3 C2 H2 . . 124.1 ?
    N4 C3 N6 . . 107.69(13) ?
    N4 C3 H3 . . 126.2 ?
    N6 C3 H3 . . 126.2 ?
    N5 C4 N6 . . 111.47(14) ?
    N5 C4 H4 . . 124.3 ?
    N6 C4 H4 . . 124.3 ?
    N3 C5 C6 . . 112.85(12) ?
    N3 C5 H5A . . 109.0 ?
    C6 C5 H5A . . 109.0 ?
    N3 C5 H5B . . 109.0 ?
    C6 C5 H5B . . 109.0 ?
    H5A C5 H5B . . 107.8 ?
    C7 C6 C5 . . 112.37(11) ?
    C7 C6 H6A . . 109.1 ?
    C5 C6 H6A . . 109.1 ?
    C7 C6 H6B . . 109.1 ?
    C5 C6 H6B . . 109.1 ?
    H6A C6 H6B . . 107.9 ?
    N6 C7 C6 . . 110.88(11) ?
    N6 C7 H7A . . 109.5 ?
    C6 C7 H7A . . 109.5 ?
    N6 C7 H7B . . 109.5 ?
    C6 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 108.1 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C1 N1 N2 C2 . . . . 0.38(16) ?
    C3 N4 N5 C4 . . . . 0.12(16) ?
    N2 N1 C1 N3 . . . . -0.72(16) ?
    C2 N3 C1 N1 . . . . 0.74(15) ?
    C5 N3 C1 N1 . . . . 177.92(12) ?
    N1 N2 C2 N3 . . . . 0.11(16) ?
    C1 N3 C2 N2 . . . . -0.54(17) ?
    C5 N3 C2 N2 . . . . -177.76(13) ?
    N5 N4 C3 N6 . . . . -0.88(15) ?
    C4 N6 C3 N4 . . . . 1.23(14) ?
    C7 N6 C3 N4 . . . . -179.39(12) ?
    N4 N5 C4 N6 . . . . 0.68(17) ?
    C3 N6 C4 N5 . . . . -1.21(16) ?
    C7 N6 C4 N5 . . . . 179.41(12) ?
    C1 N3 C5 C6 . . . . 104.60(16) ?
    C2 N3 C5 C6 . . . . -78.76(17) ?
    N3 C5 C6 C7 . . . . -63.73(17) y
    C3 N6 C7 C6 . . . . -75.14(17) ?
    C4 N6 C7 C6 . . . . 104.11(16) ?
    C5 C6 C7 N6 . . . . -171.58(12) y
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1N F4 2_545 0.87 1.76 2.6007(14) 163 yes
    N4 H2N F1 2_655 0.87 1.64 2.5072(15) 173 yes
    C1 H1 F2 . 0.94 2.37 3.0962(18) 133 yes
    C1 H1 N5 2_645 0.94 2.59 3.3122(19) 134 yes
    C2 H2 F1 4_565 0.94 2.24 3.0163(16) 139 yes
    C3 H3 F1 4_665 0.94 2.42 3.2565(18) 148 yes
    C3 H3 F5 4_665 0.94 2.18 2.9980(17) 144 yes
    C4 H4 N2 4_666 0.94 2.47 3.343(2) 154 yes
    C5 H5A F2 . 0.98 2.32 3.2039(18) 150 yes
    C5 H5B F1 4_565 0.98 2.54 3.2422(18) 128 yes
    C6 H6A F5 4_665 0.98 2.50 3.4021(19) 153 yes
    C7 H7A F3 . 0.98 2.47 3.2728(19) 139 yes
    C7 H7B F4 4_665 0.98 2.54 3.3522(19) 141 yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.812
_shelx_estimated_absorpt_T_max     0.845
