Synthesis, structural studies and Hirshfeld surface analysis of 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-κ2 O,O′)thorate(IV)
Rangarajan, Shalini; Sheokand, Sonu; Blair, Victoria L.; Deacon, Glen B.; Balakrishna, Maravanji S.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024006352

data_2023187
_publ_section_title
;
 Synthesis, structural studies and Hirshfeld surface analysis of
 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium
 hexakis(nitrato-\k2 O,O&#x2032;)thorate(IV)
;
_journal_coeditor_code           JW2006
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024006352
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C14 H13 N4)2 [Th (N O3)6]'
_chemical_formula_moiety         '2(C14 H13 N4 +), N6 O18 Th 2-'
_chemical_formula_sum            'C28 H26 N14 O18 Th'
_chemical_formula_weight         1078.67
_chemical_name_systematic
;
2-[(4-Phenyl-1<i>H</i>-1,2,3-triazol-1-yl)methyl]pyridin-1-ium
hexakis(nitrato-\k^2^<i>O</i>,<i>O</i>')thorate(IV)
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 117.8460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5386(3)
_cell_length_b                   9.3464(2)
_cell_length_c                   15.4213(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      3.85
_cell_volume                     1852.86(8)
_computing_cell_refinement
;
SAINT V8.40A (Bruker, 2019)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40A (Bruker, 2019)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27737
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_min         2.698
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0147
_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^)+(0.0109P)^2^+1.5954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                3944
_reflns_number_total             4658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jw2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1852.85(7)
_cod_database_code               2023187
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.802
_shelx_hkl_checksum              19730
_shelx_res_checksum              57791