Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands
Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej; Acta Crystallographica Section C 76 (2020) 367–374; doi:10.1107/S2053229620004131

data_2022111
_publ_section_title
;
 Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded
 ligands
;
_journal_coeditor_code           EF3005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              367
_journal_page_last               374
_journal_paper_doi               10.1107/S2053229620004131
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C10 H13 N5 2+, 2C F3 O3 S -'
_chemical_formula_moiety         'C10 H13 N5 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C12 H13 F6 N5 O6 S2'
_chemical_formula_weight         501.39
_chemical_name_systematic
'2-{(2<i>E</i>)-1-Methyl-2-[(1<i>H</i>-imidazol-3-ium-2-yl)methylidene]hydrazinyl}pyridinium bis(trifluoromethanesulfonate)'
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.259(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2524(5)
_cell_length_b                   14.0242(5)
_cell_length_c                   11.4488(5)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8260
_cell_measurement_theta_min      3.0920
_cell_volume                     1922.39(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19010
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.1585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                2957
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3005sup1.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022111
_cod_database_fobs_code          2022111
_shelx_hkl_checksum              46152
_shelx_res_checksum              73787