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_7064212
_publ_section_title
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 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, C4 H12 N'
_chemical_formula_sum            'C14 H22 Br4 N2 O Te'
_chemical_formula_weight         681.57
_chemical_name_systematic
1,1,1-tri-bromo-3-methyl-5-phenyl-1,2-tellurazole-2-anol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-10
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.9143(6)
_cell_length_b                   26.7884(10)
_cell_length_c                   16.1500(5)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      35.14
_cell_measurement_theta_min      2.40
_cell_volume                     6452.4(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.966
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            213323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.948
_diffrn_reflns_theta_min         1.520
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.817
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.6397.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_description       prism
_exptl_crystal_F_000             3840
_exptl_crystal_preparation
'1,1,1-tri-bromo-3-methyl-5-phenyl-1,2-tellurazole-2-anol was synthesized, dissolved in THF and passed through a plug of activated silica'
_exptl_crystal_recrystallization_method
'The sample was redissolved in DCM and allowed to slowly evaporate yielding small yellow crystals'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         19557
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+9.5919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14062
_reflns_number_total             19557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03688g2.cif
_cod_data_source_block           2iteohbr32tmab_
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7064212
_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. Restrained distances
 N4-C25 \\sim N4-C26
 with sigma of 0.02
 N4-C26 \\sim N4-C23 \\sim N4-C24 \\sim N4-C25
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C25)
4. 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
5. Others
 Fixed Sof: H2(0.5) H14A(0.5) H14B(0.5) H14C(0.5) Br7(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C16(H16),
 C17(H17), C18(H18)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,
 H25B,H25C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
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_shelx_res_checksum              60608
_olex2_exptl_crystal_mounting_method
'Suitable crystals 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_special_instructions 'No special instructions were received'