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_7064219
_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         'C40 H36 I4 N4 O4 Te4'
_chemical_formula_sum            'C40 H36 I4 N4 O4 Te4'
_chemical_formula_weight         1654.73
_chemical_name_systematic
1,1-di-iodo-3-methyl-5-phenyl-1,2-tellurazole-2-oxide
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive,Light-sensitive,Photo-sensitive
_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
_atom_sites_solution_primary     dual
_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
;
2025-09-16 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.888(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2144(9)
_cell_length_b                   22.4896(13)
_cell_length_c                   16.3097(8)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.40
_cell_volume                     4729.6(5)
_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      100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            301548
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.230
_diffrn_reflns_theta_min         1.648
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7120.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_preparation
'6.7 mg 3-methyl-5-phenyl-1,2-tellurazole-2-oxide was dissolved in 3mL CCl4 and placed in a test tube in a sealed container under N2 (g) with I2(s) surrounding the test tube.'
_exptl_crystal_recrystallization_method
'As the I2 (g) diffused throughout the container the solution darkened and dark red prismatic crystals grew at the interface of the CCl4.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.389
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         15308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0397
_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^)+61.9090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13664
_reflns_number_total             15308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03688g2.cif
_cod_data_source_block           mo_pm6_11_ccl4_0m
_cod_database_code               7064219
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.515
_diffrn_oxdiff_ac3_digest_hkl    41d5f8e88fe48b23152c2f2e9fac0d9e43801c
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              64950
_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 crystals were kept at 100.00 K during data collection.'
_olex2_submission_original_sample_id PM6_11
_olex2_submission_special_instructions 'No special instructions were received'