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_7064214
_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'
_chemical_formula_sum            'C10 H10 Br3 N O Te'
_chemical_formula_weight         527.52
_chemical_name_systematic
'1,1,1 tri-bromo-3-methyl-5-phenyl-1,2-tellurazole-2-anol'
_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   mixed
_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                 98.511(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1580(8)
_cell_length_b                   11.0228(9)
_cell_length_c                   14.2654(12)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    102.00
_cell_measurement_theta_max      43.61
_cell_measurement_theta_min      2.34
_cell_volume                     1424.2(2)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.947
_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     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.947
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95094
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.625
_diffrn_reflns_theta_min         2.888
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.486
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.3386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1550 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.4523.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_preparation       'Slow evaporation in DCM after purification'
_exptl_crystal_recrystallization_method
'Slow evaporation in DCM after purification'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.217
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.4915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9089
_reflns_number_total             10340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03688g2.cif
_cod_data_source_block           mo_iteohbr3_nosalt2_0m
_cod_database_code               7064214
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.420
_shelx_estimated_absorpt_t_min   0.285
_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
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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C9(H9), C8(H8), C7(H7), C6(H6)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              15014
_olex2_date_sample_completion    2023-11-21
_olex2_date_sample_data_collection 2023-11-21
_olex2_date_sample_submission    2023-11-21
_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-5-93 iTeOHBr3'
_olex2_submission_special_instructions 'No special instructions were received'