Functionalized organotellurium macrocycles: tuning their optical bandgap and investigation of their catalytic activity.
Samuel, Calvin; Pramod, Velpula; V S, Swandhana; Steiner, Alexander; Baskar, Viswanathan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5747–5752; doi:10.1039/d4dt03388d

data_7718271
_publ_section_title
;
 Functionalized organotellurium macrocycles: tuning their optical bandgap
 and investigation of their catalytic activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5747
_journal_page_last               5752
_journal_paper_doi               10.1039/d4dt03388d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C74 H76 O14 P2 Te4, 2(Br), 2(C H Cl3)'
_chemical_formula_sum            'C76 H78 Br2 Cl6 O14 P2 Te4'
_chemical_formula_weight         2160.24
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-12-03 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.379(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3140(4)
_cell_length_b                   23.7299(7)
_cell_length_c                   14.1869(5)
_cell_measurement_reflns_used    18049
_cell_measurement_temperature    297(1)
_cell_measurement_theta_max      26.8630
_cell_measurement_theta_min      2.0700
_cell_volume                     4300.3(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38770
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5616
_reflns_number_total             7561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03388d2.cif
_cod_data_source_block           BrTAM
_cod_depositor_comments
'Adding full bibliography for 7718271--7718272.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718271
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.784
_shelx_res_checksum              34264
_shelx_hkl_checksum              37585