Crystal structure and Hirshfeld surface analysis of 4,4'-(propane-1,3-diyl)bis(4<i>H</i>-1,2,4-triazol-1-ium) pentafluoridooxidovanadate(V)
Senchyk, Ganna A.; Lysenko, Andrey B.; Krautscheid, Harald; Domasevitch, Kostiantyn V.; Acta Crystallographica Section E 76 (2020) 780–784; doi:10.1107/S205698902000585X

data_2243380
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4,4'-(propane-1,3-diyl)bis(4<i>H</i>-1,2,4-triazol-1-ium)
 pentafluoridooxidovanadate(V)
;
_journal_coeditor_code           HB7908
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              780
_journal_page_last               784
_journal_paper_doi               10.1107/S205698902000585X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '(C7 H12 N6) [V F5 O]'
_chemical_formula_moiety         'C7 H12 N6 2+, F5 O V 2-'
_chemical_formula_sum            'C7 H12 F5 N6 O V'
_chemical_formula_weight         342.17
_chemical_name_systematic
;
4,4'-(Propane-1,3-diyl)bis(4<i>H</i>-1,2,4-triazol-1-ium)
pentafluoridooxidovanadate(V)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 97.617(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5915(4)
_cell_length_b                   12.1969(10)
_cell_length_c                   15.5669(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.114
_cell_measurement_theta_min      3.221
_cell_volume                     1240.47(15)
_computing_cell_refinement
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_collection
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS Software (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
Diamond (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX  (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe Image plate diffraction system'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10733
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.114
_diffrn_reflns_theta_min         3.221
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.3025
_exptl_absorpt_correction_T_min  0.2718
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                2513
_reflns_number_total             2965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7908sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243380
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.845
_shelx_hkl_checksum              38035
_shelx_res_checksum              4568
_cod_database_fobs_code 2243380