Influence of donor point modifications on the assembly of chalcogen-bonded organic frameworks.
Eckstein, Brian J.; Martin, Hannah R.; Moghadasnia, Michael P.; Halder, Arijit; Melville, Michael J.; Buzinski, Tara N.; Balaich, Gary J.; McGuirk, C. Michael; Chemical communications (Cambridge, England) 60 (2024) 758–761; doi:10.1039/d3cc05162e

data_7132532
_publ_section_title
;
 Influence of donor point modifications on the assembly of
 chalcogen-bonded organic frameworks.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              758
_journal_page_last               761
_journal_paper_doi               10.1039/d3cc05162e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H8 N6 Se2 Te'
_chemical_formula_sum            'C20 H8 N6 Se2 Te'
_chemical_formula_weight         617.84
_chemical_name_common            Trip2Sez1Tez
_chemical_name_systematic
'Triptycene bis(1,2,5-selenadiazole) mono(1,25-telluradiazole)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.994(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5050(3)
_cell_length_b                   36.9389(7)
_cell_length_c                   7.7404(2)
_cell_measurement_reflns_used    10903
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      26.6080
_cell_measurement_theta_min      1.7850
_cell_volume                     3400.57(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.956
_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      3.00  30.00   0.50   60.00    --    7.80  19.00  30.00   54
  2  \w     39.00  67.00   0.50   60.00    --    7.80  19.00  30.00   56
  3  \w     45.00  72.00   0.50   60.00    --    7.80  57.00  90.00   54
  4  \w     -2.00  72.00   0.50   60.00    --    7.80  37.00  60.00  148
  5  \w     23.00  60.00   0.50   60.00    --    7.80   0.00 -60.00   74
  6  \w      1.00  78.00   0.50   60.00    --    7.80  19.00 -90.00  154
  7  \w     12.00  72.00   0.50   60.00    --    7.80  37.00-180.00  120
  8  \w    -13.00  64.00   0.50   60.00    --    7.80  77.00-120.00  154
  9  \w    -13.00  13.00   0.50   60.00    --    7.80   0.00 -60.00   52
 10  \w     -8.00  19.00   0.50   60.00    --    7.80 -37.00 -90.00   54
 11  \w    -21.00   5.00   0.50   60.00    --    7.80 -19.00 -30.00   52
 12  \w    -38.00   5.00   0.50   60.00    --    7.80 -19.00  30.00   86
 13  \w    -32.00   0.00   0.50   60.00    --   -9.75 -57.00  60.00   64
 14  \w    -26.00  -1.00   0.50   60.00    --   -9.75 -99.00 120.00   50
 15  \w     26.00  56.00   0.50   60.00    --    7.80-125.00  90.00   60
 16  \w     15.00  43.00   0.50   60.00    --    7.80-125.00 -60.00   56
 17  \w     11.00  56.00   0.50   60.00    --    7.80-125.00-120.00   90
 18  \w     10.00  36.50   0.50   60.00    --    7.80-125.00-150.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041165000
_diffrn_orient_matrix_UB_12      0.0191510000
_diffrn_orient_matrix_UB_13      0.0009879000
_diffrn_orient_matrix_UB_21      0.0312626000
_diffrn_orient_matrix_UB_22      0.0001569000
_diffrn_orient_matrix_UB_23      0.0936197000
_diffrn_orient_matrix_UB_31      0.0506314000
_diffrn_orient_matrix_UB_32      0.0014533000
_diffrn_orient_matrix_UB_33      -0.0226378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20625
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.700
_diffrn_reflns_theta_min         1.799
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method
'Grown from hot, supersaturated DMSO solution'
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.777
_refine_diff_density_min         -2.470
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+63.2385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2954
_reflns_number_total             3451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05162e2.cif
_cod_data_source_block           trip2sez1tez-vi_dmso_140k
_cod_depositor_comments
'Adding full bibliography for 7132531--7132533.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7132532
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H8 N6 Se2 Te1'
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.310
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.534(7)
 0.466(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 Te1, N3, C10, C9, C8, H9, C7, H7, C6, C1, C5, C2, H5, C4, H2, C3, N1, N2, Se1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9)
;
_shelx_res_checksum              56324
_shelx_hkl_checksum              74929
_shelx_fab_checksum              26035
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.814