From Fluorine Chemistry to Noncovalent Interactions: Celebrating Prof. Giuseppe Resnati
MacDougall, Phillip; Zeng, Mich Wenshi; Wang, Jin; Ho, Peter Cheng-Wei; Vargas-Baca, Ignacio; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03688G

data_7064216
_publ_section_title
;
 From Fluorine Chemistry to Noncovalent Interactions: Celebrating Prof.
 Giuseppe Resnati
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03688G
_journal_year                    2026
_chemical_formula_moiety         'C10 H10 Br3 N O Te, Br, C H Cl3, C4 H12 N'
_chemical_formula_sum            'C15 H23 Br4 Cl3 N2 O Te'
_chemical_formula_weight         800.94
_chemical_name_systematic
1,1,1-tri-bromo-3-methyl-5-phenyl-1,2-tellurazole-2-anol
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-15 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.967(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1714(10)
_cell_length_b                   9.0498(6)
_cell_length_c                   19.5492(14)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      2.48
_cell_volume                     2505.7(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.023
_diffrn_reflns_theta_min         2.480
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.894
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1038 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.6966.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_preparation
'1,1,1-tri-bromo-3-methyl-5-phenyl-1,2-tellurazole-2-anol was synthesized by allowing 2 equivalents of tetramethylammonium tribromide react with 3-methyl-5-phenyl-1,2-tellurazole-2-oxide in methanol with stirring. The volume was reduced and the product was extracted with DCM and precipitated in hexanes resulting in a light yellow powder.'
_exptl_crystal_recrystallization_method
'1,1,1-tri-bromo-3-methyl-5-phenyl-1,2-tellurazole-2-anol was allowed to slowly evaporate in CHCl3 resulting in platelike yellow crystals'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.619
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         10866
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0766P)^2^+12.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7437
_reflns_number_total             10866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03688g2.cif
_cod_data_source_block           mo_pm_phiteohbr3chcl3_0m
_cod_database_code               7064216
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,
 H14c), C15(H15a,H15b,H15c)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              83428
_olex2_exptl_crystal_mounting_method
'Suitable crystals of 1,1,1-tri-bromo-3-methyl-5-phenyl-1,2-tellurazole-2-anol were selected and mounted on nylon loops (Hampton, California) or MiTeGen micromounts (Ithaca, New York) with Paratone-N oil on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.00 K during data collection. '
_olex2_submission_original_sample_id PM-5-49
_olex2_submission_special_instructions 'No special instructions were received'