“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_7064100
_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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-01 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.8202(2)
_cell_length_b                   7.32180(10)
_cell_length_c                   57.3725(9)
_cell_measurement_reflns_used    13033
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      2.7
_cell_volume                     7415.33(18)
_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      299.39(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    -72.00  25.00   0.50    1.29    --  -47.28  83.00 -99.00  194
  2  \w    -20.00  70.00   0.50    1.29    --   47.28 -83.00 139.00  180
  3  \w   -114.00 -88.00   0.50    5.16    --  -91.75 -83.00 139.00   52
  4  \w   -154.00-128.00   0.50    5.16    --  -91.75 -83.00 139.00   52
  5  \w    -70.00 -42.00   0.50    5.16    --  -91.75  83.00 -99.00   56
  6  \w    101.00 164.00   0.50    5.16    --  105.91  83.00 -99.00  126
  7  \w   -122.00 -35.00   0.50    1.29    --  -47.28 -19.00  90.00  174
  8  \w    -21.00  22.00   0.50    1.29    --  -47.28  19.00-180.00   86
  9  \w   -119.00 -73.00   0.50    1.29    --  -47.28-125.00 -90.00   92
 10  \w    -21.00  15.00   0.50    1.29    --  -47.28  19.00 -90.00   72
 11  \w    -48.00 -22.00   0.50    5.16    --  -91.75  45.00 -30.00   52
 12  \w   -156.00 -69.00   0.50    5.16    --  -91.75 -77.00-180.00  174
 13  \w   -162.00 -80.00   0.50    5.16    --  -91.75 -30.00  30.00  164
 14  \w   -163.00 -76.00   0.50    5.16    --  -91.75 -61.00  90.00  174
 15  \w    -67.00 -19.00   0.50    5.16    --  -91.75  61.00 -30.00   96
 16  \w   -143.00 -81.00   0.50    5.16    --  -91.75 -45.00-180.00  124
 17  \w     92.00 169.00   0.50    5.16    --  105.91  15.00   0.00  154
 18  \w     94.00 178.00   0.50    5.16    --  105.91  15.00  30.00  168
 19  \w     98.00 175.00   0.50    5.16    --  105.91  15.00-150.00  154
 20  \w     42.00  67.00   0.50    5.16    --  105.91 -61.00 -30.00   50
 21  \w     37.00  74.00   0.50    5.16    --  105.91 -61.00-180.00   74
 22  \w     33.00  70.00   0.50    5.16    --  105.91 -61.00 150.00   74
 23  \w     33.00  99.00   0.50    5.16    --  105.91 -94.00 -90.00  132
 24  \w     33.00  64.00   0.50    5.16    --  105.91 -61.00  30.00   62
 25  \w     42.00 125.00   0.50    5.16    --  105.91 -83.00 139.00  166
;
_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      -0.0400775000
_diffrn_orient_matrix_UB_12      -0.1728657000
_diffrn_orient_matrix_UB_13      0.0073656000
_diffrn_orient_matrix_UB_21      -0.0129241000
_diffrn_orient_matrix_UB_22      -0.0639985000
_diffrn_orient_matrix_UB_23      -0.0258222000
_diffrn_orient_matrix_UB_31      0.0764422000
_diffrn_orient_matrix_UB_32      -0.1013797000
_diffrn_orient_matrix_UB_33      0.0037318000
_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  0.0555
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            70901
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.499
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_min         2.721
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       needle
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0632P)^2^+3.2764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8871
_reflns_number_total             13033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03660g2.cif
_cod_data_source_block           exp_5829
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7064100
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.593
_oxdiff_exptl_absorpt_empirical_full_max 1.545
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_shelx_res_checksum              55133