Synthesis and crystal structure of bis-(2-aminobenzimidazolium) <i>catena</i>-[metavanadate(V)].
Jabborova, Kholida; Ashurov, Jamshid; Tojiboev, Akmaljon; Daminova, Shahlo; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 751–754; doi:10.1107/S2056989024005528

data_2023165
_publ_section_title
;
 Synthesis and crystal structure of bis-(2-aminobenzimidazolium)
 <i>catena</i>-[metavanadate(V)].
;
_journal_coeditor_code           WM5720
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              751
_journal_page_last               754
_journal_paper_doi               10.1107/S2056989024005528
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C7 H8 N3)2 [V2 O6]'
_chemical_formula_moiety         '2(C7 H8 N3 +), O6 V2 2-'
_chemical_formula_sum            'C14 H16 N6 O6 V2'
_chemical_formula_weight         466.21
_chemical_name_common
;
Bis(2-aminobenzimidazolium) <i>catena</i>-[metavanadate(V)]
;
_chemical_name_systematic
;
<i>catena</i>-Poly[2-aminobenzimidazolium [[dioxidovanadium(V)]-\m-oxido]]
;
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.6750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.88170(10)
_cell_length_b                   16.8263(2)
_cell_length_c                   22.4354(2)
_cell_measurement_reflns_used    11386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1790
_cell_measurement_theta_min      3.2650
_cell_volume                     1842.74(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020), PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17440
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.470
_diffrn_reflns_theta_min         3.283
_exptl_absorpt_coefficient_mu    8.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       0.00059(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.0444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3413
_reflns_number_total             3540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5720.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023165.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023165
_shelx_estimated_absorpt_t_min   0.189
_shelx_estimated_absorpt_t_max   0.296
_shelx_hkl_checksum              21270
_shelx_res_checksum              15952