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_7132531
_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         '2(C10 H4 N3 Se1 Te0.5)'
_chemical_formula_sum            'C20 H8 N6 Se2 Te'
_chemical_formula_weight         617.84
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   21.6560(4)
_cell_length_b                   21.6560(4)
_cell_length_c                   7.6612(2)
_cell_measurement_reflns_used    20295
_cell_measurement_temperature    100.00(17)
_cell_measurement_theta_max      75.1850
_cell_measurement_theta_min      2.3210
_cell_volume                     3111.60(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(17)
_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 0.989
_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     27.00  67.00   0.50    0.12    --   47.30  77.00-180.00   80
  2  \w     95.00 120.00   0.50    0.48    --  110.25   4.00  -2.00   50
  3  \w     25.00  62.00   0.50    0.12    --   47.30  77.00 120.00   74
  4  \w     35.00  60.00   0.50    0.12    --   47.30   4.00  -2.00   50
  5  \w    103.00 128.00   0.50    0.48    --  110.25 131.00  60.00   50
  6  \w     70.00 119.00   0.50    0.12    --   47.30 141.00 -65.00   98
  7  \w    107.00 172.00   0.50    0.48    --  110.25 133.00  40.00  130
  8  \w    101.00 126.00   0.50    0.48    --  110.25 136.00  16.00   50
  9  \w    -15.00  10.00   0.50    0.12    --   47.30  -4.00 179.00   50
 10  \w     39.00 118.00   0.50    0.48    --  110.25-135.00 153.00  158
 11  \w     41.00 116.00   0.50    0.48    --  110.25-131.00 109.00  150
 12  \w     63.00  97.00   0.50    0.48    --  110.25-128.00  47.00   68
 13  \w     54.00  79.00   0.50    0.48    --  110.25-131.00 -10.00   50
 14  \w     66.00  91.00   0.50    0.48    --  110.25-133.00 -27.00   50
 15  \w    -83.00 -58.00   0.50    0.12    --  -47.30  -4.00 179.00   50
 16  \w    -74.00 -32.00   0.50    0.12    --  -47.30 -57.00 150.00   84
 17  \w    -54.00 -28.00   0.50    0.12    --  -47.30 -69.00  95.21   52
 18  \w    -80.00 -25.00   0.50    0.12    --  -47.30 -77.00  90.00  110
 19  \w    -60.00 -32.00   0.50    0.12    --  -47.30 -57.00  90.00   56
 20  \w    -82.00 -37.00   0.50    0.12    --  -47.30 -23.00  83.40   90
 21  \w    -78.00 -37.00   0.50    0.12    --  -47.30 -37.00  60.00   82
 22  \w    -67.00 -25.00   0.50    0.12    --  -47.30 -77.00   0.00   84
 23  \w    -98.00 -51.00   0.50    0.12    --  -47.30 138.00  -3.00   94
 24  \w   -140.00-113.00   0.50    0.48    -- -104.00  -4.00 179.00   54
 25  \w   -108.00 -82.00   0.50    0.48    -- -104.00 -75.00  55.19   52
 26  \w   -108.00 -81.00   0.50    0.48    -- -104.00 -77.00  90.00   54
 27  \w   -110.00 -84.00   0.50    0.48    -- -104.00 -71.00  36.45   52
 28  \w   -107.00 -81.00   0.50    0.48    -- -104.00 -77.00 120.00   52
 29  \w   -108.00 -81.00   0.50    0.48    -- -104.00 -77.00 150.00   54
 30  \w   -108.00 -82.00   0.50    0.48    -- -104.00 -74.00 159.70   52
 31  \w   -113.00 -86.00   0.50    0.48    -- -104.00 -64.00 151.56   54
 32  \w   -127.00 -84.00   0.50    0.48    -- -104.00 -70.00 145.60   86
 33  \w   -114.00 -87.00   0.50    0.48    -- -104.00 -65.00 118.07   54
 34  \w   -111.00 -85.00   0.50    0.48    -- -104.00 -68.00  71.12   52
 35  \w   -114.00 -87.00   0.50    0.48    -- -104.00 -63.00  53.13   54
 36  \w   -111.00 -86.00   0.50    0.48    -- -104.00 -66.00  52.78   50
 37  \w   -113.00 -87.00   0.50    0.48    -- -104.00 -62.00  49.30   52
 38  \w   -114.00 -87.00   0.50    0.48    -- -104.00 -62.00  82.08   54
 39  \w   -113.00 -87.00   0.50    0.48    -- -104.00 -62.00 134.17   52
 40  \w   -113.00 -87.00   0.50    0.48    -- -104.00 -62.00 123.85   52
 41  \w   -115.00 -87.00   0.50    0.48    -- -104.00 -61.00 115.08   56
 42  \w   -113.00 -87.00   0.50    0.48    -- -104.00 -61.00  54.33   52
 43  \w   -114.00 -87.00   0.50    0.48    -- -104.00 -61.00  58.77   54
 44  \w   -114.00 -87.00   0.50    0.48    -- -104.00 -61.00  86.88   54
 45  \w   -113.00 -87.00   0.50    0.48    -- -104.00 -61.00  90.00   52
 46  \w   -113.00 -87.00   0.50    0.48    -- -104.00 -61.00  84.37   52
 47  \w   -169.00 -87.00   0.50    0.48    -- -104.00 -62.00  76.77  164
 48  \w   -173.00-125.00   0.50    0.48    -- -104.00 -61.00 106.89   96
 49  \w   -119.00 -88.00   0.50    0.48    -- -104.00 -61.00 106.89   62
 50  \w   -119.00 -92.00   0.50    0.48    -- -104.00 -58.00 127.07   54
 51  \w   -115.00 -88.00   0.50    0.48    -- -104.00 -61.00 120.00   54
 52  \w   -115.00 -89.00   0.50    0.48    -- -104.00 -57.00  56.28   52
 53  \w   -174.00 -90.00   0.50    0.48    -- -104.00 -51.00  52.79  168
 54  \w   -166.00 -94.00   0.50    0.48    -- -104.00 -54.00  89.78  144
 55  \w   -174.00 -91.00   0.50    0.48    -- -104.00 -52.00 146.46  166
 56  \w   -170.00-119.00   0.50    0.48    -- -104.00-131.00 109.00  102
 57  \w   -146.00-115.00   0.50    0.48    -- -104.00-135.00 153.00   62
 58  \w   -121.00 -96.00   0.50    0.48    -- -104.00-137.00 173.00   50
 59  \w   -146.00-121.00   0.50    0.48    -- -104.00-133.00 129.00   50
 60  \w   -117.00 -92.00   0.50    0.12    --  -47.30-135.00 153.00   50
 61  \w   -146.00-121.00   0.50    0.48    -- -104.00-133.00 -27.00   50
 62  \w   -132.00 -91.00   0.50    0.48    -- -104.00-136.00 -47.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0676583000
_diffrn_orient_matrix_UB_12      -0.0742148000
_diffrn_orient_matrix_UB_13      0.0006145000
_diffrn_orient_matrix_UB_21      0.0465975000
_diffrn_orient_matrix_UB_22      -0.0352435000
_diffrn_orient_matrix_UB_23      0.0098716000
_diffrn_orient_matrix_UB_31      -0.0020058000
_diffrn_orient_matrix_UB_32      0.0020266000
_diffrn_orient_matrix_UB_33      0.2006150000
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            45260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.180
_diffrn_reflns_theta_min         2.356
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.164
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.659
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0794
_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^)+(0.0430P)^2^+20.4704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1290
_reflns_number_total             1291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05162e2.cif
_cod_data_source_block           trip2sez1tez-i_nmp_100k
_cod_depositor_comments
'Adding full bibliography for 7132531--7132533.cif.'
_cod_original_cell_volume        3111.60(14)
_cod_database_code               7132531
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C20H8N6Se2Te
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.375
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Te1(0.08333) Se1(0.16667)
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              90281
_shelx_hkl_checksum              58108
_shelx_fab_checksum              62348
_olex2_date_sample_data_collection 2022-07-06
_olex2_date_sample_submission    2022-07-01
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id BA209c
_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 1.833
_oxdiff_exptl_absorpt_empirical_full_min 0.675