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_7132533
_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
_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             2022-07-06
_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                   21.529(3)
_cell_length_b                   21.529(3)
_cell_length_c                   7.6530(6)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      73.4730
_cell_measurement_theta_min      2.3470
_cell_volume                     3071.9(7)
_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      100.1(3)
_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 0.988
_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   -115.00 -49.00   0.50   10.55    --  -47.55  -9.00  37.00  132
  2  \w    -23.00  27.00   0.50   10.55    --  -47.55   9.00-149.00  100
  3  \w    114.00 165.00   0.50   42.22    --  110.25 119.00 -12.00  102
  4  \w    140.00 177.00   0.50   42.22    --  110.25 134.00  68.00   74
  5  \w     77.00 120.00   0.50   42.22    --  110.25 134.00  68.00   86
  6  \w     30.00  80.00   0.50   10.55    --   47.55-125.00  60.00  100
  7  \w     20.00  70.00   0.50   10.55    --   47.55-125.00 120.00  100
  8  \w   -161.00 -87.00   0.50   42.22    -- -104.00  -9.00  37.00  148
  9  \w   -171.00-112.00   0.50   42.22    -- -104.00 -15.00 -30.00  118
 10  \w   -102.00 -50.00   0.50   42.22    -- -104.00 125.00  30.00  104
 11  \w    -69.00 -44.00   0.50   42.22    -- -104.00  61.00-150.00   50
 12  \w    -67.00 -39.00   0.50   42.22    -- -104.00  61.00 -60.00   56
 13  \w     60.00 111.00   0.50   42.22    --  110.25-125.00  30.00  102
 14  \w     42.00 101.00   0.50   42.22    --  110.25 -94.00 -30.00  118
 15  \w     44.00  92.00   0.50   42.22    --  110.25-125.00  90.00   96
 16  \w     38.00  72.00   0.50   42.22    --  110.25 -61.00  90.00   68
 17  \w     52.00 111.00   0.50   42.22    --  110.25-125.00 -30.00  118
 18  \w    107.00 157.00   0.50   42.22    --  110.25  45.00-120.00  100
 19  \w     38.00  69.00   0.50   42.22    --  110.25 -61.00 120.00   62
;
_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      -0.0063952000
_diffrn_orient_matrix_UB_12      0.0339809000
_diffrn_orient_matrix_UB_13      0.0137663000
_diffrn_orient_matrix_UB_21      0.0817881000
_diffrn_orient_matrix_UB_22      0.0238188000
_diffrn_orient_matrix_UB_23      -0.0211100000
_diffrn_orient_matrix_UB_31      0.0091340000
_diffrn_orient_matrix_UB_32      0.0001982000
_diffrn_orient_matrix_UB_33      0.1991888000
_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  0.1056
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.087
_diffrn_reflns_theta_min         2.370
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
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    0.668
_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          0.236
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.329
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1666P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1045
_reflns_number_total             1278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05162e2.cif
_cod_data_source_block           trip2sez1tez-i_cn-dmso_100k
_cod_depositor_comments
'Adding full bibliography for 7132531--7132533.cif.'
_cod_original_cell_volume        3072.0(8)
_cod_database_code               7132533
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C20H8N6Se2Te
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.372
_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              7671
_shelx_hkl_checksum              59846
_shelx_fab_checksum              76154
_olex2_date_sample_data_collection 2022-07-05
_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 Ba205J
_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 2.284
_oxdiff_exptl_absorpt_empirical_full_min 0.519