Crystal structures of an imidazo[1,5-<i>a</i>]pyridinium-based ligand and its (C~13~H~12~N~3~)~2~[CdI~4~] hybrid salt
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.; Sobolev, Alexandre N.; Acta Crystallographica Section E 75 (2019) 1209–1214; doi:10.1107/S2056989019009964

data_2243027
_publ_section_title
;
 Crystal structures of an imidazo[1,5-<i>a</i>]pyridinium-based ligand and
 its (C~13~H~12~N~3~)~2~[CdI~4~] hybrid salt
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1209
_journal_page_last               1214
_journal_paper_doi               10.1107/S2056989019009964
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '2C13 H12 N3 +, 1.5Cl -, 0.5N O3 -, 3H2 O'
_chemical_formula_moiety
'2(C13 H12 N3 +), 1.5(Cl -), 0.5(N O3 -), 3(H2 O)'
_chemical_formula_sum            'C26 H30 Cl1.5 N6.5 O4.5'
_chemical_formula_weight         558.74
_chemical_name_systematic
;
Bis[2-methyl-3-(pyridin-2-yl)imidazo[1,5-<i>a</i>]pyridin-2-ium] 1.5-chloride
0.5-nitrate trihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.208(5)
_cell_angle_beta                 95.033(5)
_cell_angle_gamma                108.916(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3959(5)
_cell_length_b                   10.2889(8)
_cell_length_c                   18.5155(10)
_cell_measurement_reflns_used    2491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.619
_cell_measurement_theta_min      2.386
_cell_volume                     1327.71(16)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11325
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         67.305
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2016)
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       needle
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.4628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                3366
_reflns_number_total             4693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5912sup1.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C26 H30 Cl1.50 N6.50 O4.50'
_cod_database_code               2243027
_shelx_hkl_checksum              48853
_shelx_res_checksum              40549
_cod_database_fobs_code 2243027