Tuning carbonyl interactions in dibenzochalcogenophenes
Höfmann, Lea; Wölper, Christoph; Huber, Alexander; Siera, Hannah; Daniliuc, Constantin G.; Haberhauer, Gebhard; Voskuhl, Jens; CrystEngComm 27 (2025) 2902–2909; doi:10.1039/D4CE01248H

data_7250223
_publ_section_title
;
 Tuning carbonyl interactions in dibenzochalcogenophenes
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2902
_journal_page_last               2909
_journal_paper_doi               10.1039/D4CE01248H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C19 H12 O Te'
_chemical_formula_weight         383.89
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.509(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.670(2)
_cell_length_b                   8.7121(9)
_cell_length_c                   16.4513(17)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.21
_cell_measurement_theta_min      4.50
_cell_volume                     2818.2(5)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.758
_diffrn_reflns_theta_min         4.497
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    16.612
_exptl_absorpt_correction_T_max  0.15
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0495P)^2^+5.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3001
_reflns_number_total             3043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01248h2.cif
_cod_data_source_block           lh_076_2m_neu
_cod_depositor_comments
'Adding full bibliography for 7250216--7250224.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250223
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.061
_shelx_estimated_absorpt_t_max   0.515
_exptl_absorpt_special_details
;
 Crystal faces:

     H       K       L      d(mm)

   0.000   0.000   1.000   0.19100
  -1.000   1.000   1.000   0.09300
   0.000   1.000   1.000   0.09600
   0.000  -1.000  -1.000   0.14000
   0.000  -1.000   0.000   0.11100
   0.000   1.000  -1.000   0.12200
   1.000   1.000   1.000   0.09100
   1.000   1.000   0.000   0.11000
  -1.000   0.000  -1.000   0.07800
   1.000   0.000   0.000   0.02300
  -1.000   0.000   0.000   0.01700
  -2.000   0.000  -1.000   0.04800
  -2.000   1.000  -2.000   0.09700
   1.000   1.000   2.000   0.11600
   0.000   1.000   2.000   0.11700
;
_shelx_res_checksum              60444