An insight into triel bonds in O,O′-diarylphosphorodithioates of thallium(i): experimental and theoretical investigations
Firdoos, Tahira; Kumar, Pretam; Radha, Anu; Gomila, Rosa M.; Frontera, Antonio; Sood, Puneet; Pandey, Sushil K.; New Journal of Chemistry 46 (2022) 832–843; doi:10.1039/D1NJ04852J

data_7061091
_publ_section_title
;
 An insight into triel bonds in O,O&#x2032;-diarylphosphorodithioates of
 thallium(i): experimental and theoretical investigations
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              832
_journal_page_last               843
_journal_paper_doi               10.1039/D1NJ04852J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C16 H18 O2 P S2 Tl'
_chemical_formula_sum            'C16 H18 O2 P S2 Tl'
_chemical_formula_weight         541.809
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.286(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9662(3)
_cell_length_b                   11.3253(4)
_cell_length_c                   14.7907(4)
_cell_volume                     1807.42(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_measured_fraction_theta_full 0.9917
_diffrn_measured_fraction_theta_max 0.8626
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.9917
_diffrn_reflns_Laue_measured_fraction_max 0.8626
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5950
_diffrn_reflns_point_group_measured_fraction_full 0.9917
_diffrn_reflns_point_group_measured_fraction_max 0.8626
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    9.262
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_F_000             1025.171
_refine_diff_density_max         1.6416
_refine_diff_density_min         -1.2824
_refine_diff_density_rms         0.2711
_refine_ls_d_res_high            0.7483
_refine_ls_d_res_low             10.7900
_refine_ls_goodness_of_fit_ref   1.0033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0033
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3154
_reflns_number_total             3894
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj04852j2.cif
_cod_data_source_block           tl_4eins
_cod_depositor_comments
'Adding full bibliography for 7061091--7061092.cif.'
_cod_database_code               7061091
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C20(H20a,H20b,H20c)
;
_olex2_submission_special_instructions 'No special instructions were received'