“Anti-electrostatic” (inter-anion) chalcogen bonding interactions
Yanbaeva, Margarita; Steinke, Tim; Engelage, Elric; Weiss, Robert; Huber, Stefan M.; New Journal of Chemistry 49 (2025) 19086–19090; doi:10.1039/D5NJ03660G

data_7064102
_publ_section_title
;
 &#x201C;Anti-electrostatic&#x201D; (inter-anion) chalcogen bonding
 interactions
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19086
_journal_page_last               19090
_journal_paper_doi               10.1039/D5NJ03660G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C15 H5 N4 Se, C9 H18 N3'
_chemical_formula_sum            'C24 H23 N7 Se'
_chemical_formula_weight         488.45
_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
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-10 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5324(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.43579(19)
_cell_length_b                   17.96728(19)
_cell_length_c                   24.3438(3)
_cell_measurement_reflns_used    5870
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      3.1
_cell_volume                     4978.62(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.22(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     93.00 125.00   0.50    1.00    --  105.91  30.00 -30.00   64
  2  \w    139.00 170.00   0.50    1.00    --  105.91  30.00 -30.00   62
  3  \w     92.00 136.00   0.50    1.00    --  105.91 135.00  37.00   88
  4  \w     89.00 159.00   0.50    1.00    --  105.91 134.00-142.00  140
  5  \w    -47.00 -20.00   0.50    1.00    --  -91.75  45.00 -30.00   54
  6  \w    -47.00 -20.00   0.50    1.00    --  -91.75  45.00  30.00   54
  7  \w    -46.00 -20.00   0.50    1.00    --  -91.75  45.00  90.00   52
  8  \w    -18.00  24.00   0.50    0.25    --  -47.28  19.00 150.00   84
  9  \w    -40.00  26.00   0.50    0.25    --  -47.28  38.00  90.00  132
 10  \w    -20.00  27.00   0.50    0.25    --  -47.28  19.00 -90.00   94
 11  \w    -19.00  25.00   0.50    0.25    --  -47.28  19.00-180.00   88
 12  \w     33.00 105.00   0.50    1.00    --  105.91 -77.00-180.00  144
 13  \w     45.00  93.00   0.50    0.25    --   47.28-135.00 -28.00   96
 14  \w     52.00 100.00   0.50    0.25    --   47.28-134.00 151.00   96
 15  \w     33.00 108.00   0.50    1.00    --  105.91 -77.00   0.00  150
 16  \w     70.00 119.00   0.50    1.00    --  105.91-135.00 -28.00   98
 17  \w     80.00 106.00   0.50    1.00    --  105.91-125.00-150.00   52
 18  \w     78.00 105.00   0.50    1.00    --  105.91 -94.00-180.00   54
 19  \w     33.00  74.00   0.50    1.00    --  105.91 -94.00-180.00   82
 20  \w     38.00  64.00   0.50    1.00    --  105.91-125.00-150.00   52
 21  \w     33.00 106.00   0.50    1.00    --  105.91 -94.00   0.00  146
 22  \w     90.00 119.00   0.50    1.00    --  105.91-134.00 151.00   58
 23  \w    -90.00 -61.00   0.50    0.25    --  -47.28 135.00  37.00   58
 24  \w    -80.00 -55.00   0.50    1.00    --  -91.75 135.00  37.00   50
 25  \w    -80.00 -55.00   0.50    0.25    --  -47.28 134.00-142.00   50
 26  \w   -160.00 -84.00   0.50    1.00    --  -91.75 -30.00-150.00  152
 27  \w   -156.00 -70.00   0.50    1.00    --  -91.75 -77.00-120.00  172
 28  \w   -161.00 -69.00   0.50    1.00    --  -91.75 -77.00  60.00  184
 29  \w   -146.00 -79.00   0.50    1.00    --  -91.75 -45.00 120.00  134
 30  \w   -159.00 -83.00   0.50    1.00    --  -91.75 -94.00  90.00  152
 31  \w   -160.00 -85.00   0.50    1.00    --  -91.75-134.00 151.00  150
 32  \w   -118.00 -93.00   0.50    0.25    --  -47.28-134.00 151.00   50
 33  \w   -119.00 -75.00   0.50    0.25    --  -47.28-125.00 120.00   88
 34  \w   -100.00 -73.00   0.50    0.25    --  -47.28-125.00   0.00   54
 35  \w   -118.00 -70.00   0.50    0.25    --  -47.28-135.00 -28.00   96
 36  \w   -154.00-112.00   0.50    1.00    --  -91.75-135.00 -28.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0069565000
_diffrn_orient_matrix_UB_12      -0.0854938000
_diffrn_orient_matrix_UB_13      -0.0032353000
_diffrn_orient_matrix_UB_21      -0.0908695000
_diffrn_orient_matrix_UB_22      -0.0064570000
_diffrn_orient_matrix_UB_23      0.0425410000
_diffrn_orient_matrix_UB_31      -0.1000134000
_diffrn_orient_matrix_UB_32      -0.0000047000
_diffrn_orient_matrix_UB_33      -0.0471676000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.492
_diffrn_reflns_theta_max         66.492
_diffrn_reflns_theta_min         3.062
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.65618
_exptl_absorpt_correction_T_min  0.63568
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             2000
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.157
_exptl_crystal_size_rad          0.136
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0673P)^2^+1.1231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             8780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03660g2.cif
_cod_data_source_block           exp_5826
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064100--7064102.cif.
;
_cod_original_cell_volume        4978.62(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064102
_shelx_shelxl_version_number     2019/3
_oxdiff_exptl_absorpt_empirical_full_min 0.553
_oxdiff_exptl_absorpt_empirical_full_max 2.004
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              9986