Fluorinated B-phenylated scorpionates as tunable platforms for stabilizing thallium(I) and silver(I)-ethylene complexes
Noonikara Poyil, Anurag; Phan, Vo Quang Huy; Vanga, Mukundam; Boretskyi, Andrii; Mykhailiuk, Pavel K.; Dias, Rasika; Dalton Transactions  (2026) –; doi:10.1039/D5DT02782A

data_7719965
_publ_section_title
;
 Fluorinated B-phenylated scorpionates as tunable platforms for
 stabilizing thallium(I) and silver(I)-ethylene complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02782A
_journal_year                    2026
_chemical_formula_moiety         'C30 H19 B F9 N6 Tl'
_chemical_formula_sum            'C30 H19 B F9 N6 Tl'
_chemical_formula_weight         849.69
_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     direct
_audit_creation_date             2025-11-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-20 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5841(7)
_cell_length_b                   22.8479(18)
_cell_length_c                   13.5563(11)
_cell_measurement_reflns_used    8733
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.31
_cell_volume                     2965.7(4)
_computing_cell_refinement       'SAINT v7.06A (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.06A (Bruker, 2003)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22934
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.748
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1407 before and 0.0259 after correction.
The Ratio of minimum to maximum transmission is 0.5093.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0227P)^2^+4.4599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5329
_reflns_number_total             5820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02782a2.cif
_cod_data_source_block           dias3s
_cod_database_code               7719965
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.185
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Uiso/Uaniso restraints and constraints
F16A \\sim F16D \\sim F16B \\sim F16E \\sim F16C \\sim F16F: within 2A with
sigma of 0.008 and sigma for terminal atoms of 0.008 within 2A
F26E \\sim F26B \\sim F26C \\sim F26F \\sim F26D \\sim F26A: within 2A with
sigma of 0.008 and sigma for terminal atoms of 0.008 within 2A
3. Others
 Sof(F16A)=Sof(F16B)=Sof(F16C)=1-FVAR(1)
 Sof(F16D)=Sof(F16F)=Sof(F16E)=FVAR(1)
 Sof(F26D)=Sof(F26E)=Sof(F26F)=1-FVAR(2)
 Sof(F26A)=Sof(F26B)=Sof(F26C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 B(H)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17F(H17F), C17E(H17E), C17D(H17D), C17C(H17C), C17B(H17B),
 C24(H24), C27F(H27F), C27E(H27E), C27D(H27D), C27C(H27C), C27B(H27B), C34(H34),
  C37F(H37F), C37E(H37E), C37D(H37D), C37C(H37C), C37B(H37B)
;
_shelx_res_checksum              64101
_olex2_submission_special_instructions 'No special instructions were received'