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_7718272
_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_sum            'C74 H76 I2 O14 P2 Te4'
_chemical_formula_weight         2015.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                78.761(2)
_cell_angle_beta                 81.495(2)
_cell_angle_gamma                85.877(2)
_cell_formula_units_Z            2
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_cell_length_b                   17.3015(6)
_cell_length_c                   19.5456(5)
_cell_measurement_reflns_used    27463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3580
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_cell_volume                     4938.0(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_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_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79163
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61438
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         17366
_refine_ls_number_restraints     2324
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0780P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8803
_reflns_number_total             17366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03388d2.cif
_cod_data_source_block           ITAM
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__exptl_absorpt_coefficient_mu' was replaced with
'_exptl_absorpt_coefficient_mu'.

Automatic conversion script
Id: cif_correct_tags 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718271--7718272.cif.
;
_cod_database_code               7718272
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              55912
_shelx_hkl_checksum              93261
_shelx_fab_checksum              62933