Potassium-telluroether interactions: structural characterisation and computational analysis.
Gray, Novan A. G.; Britten, James F.; Emslie, David J. H.; Chemical communications (Cambridge, England) 61 (2025) 3143–3146; doi:10.1039/d4cc06539e

data_7134198
_publ_section_title
;
 Potassium-telluroether interactions: structural characterisation and
 computational analysis.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3143
_journal_page_last               3146
_journal_paper_doi               10.1039/d4cc06539e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C47 H61 K N Te2'
_chemical_formula_sum            'C47 H61 K N Te2'
_chemical_formula_weight         934.26
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.869(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.534(15)
_cell_length_b                   18.432(13)
_cell_length_c                   10.716(8)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.21
_cell_volume                     4800(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1047
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            68578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.919
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0842 after correction.
The Ratio of minimum to maximum transmission is 0.6976.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.546
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         10575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0977
_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^)+(0.1273P)^2^+93.4301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2605
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8092
_reflns_number_total             10575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06539e3.cif
_cod_data_source_block           KTeNTeTrippx
_cod_depositor_comments
'Adding full bibliography for 7134197--7134200.cif.'
_cod_database_code               7134198
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81071
 0.18929
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C13)
Uanis(C3) = Uanis(C11)
3. Others
 Fixed Sof: H3(0.5) H27(0.5)
4.a Ternary CH refined with riding coordinates:
 C45(H45), C39(H39), C30(H30), C42(H42), C27(H27), C24(H24)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C37(H37), C11(H11), C35(H35), C9(H9), C22(H22), C20(H20)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C46(H46A,H46B,H46C), C41(H41A,H41B,H41C), C31(H31A,H31B,H31C), C43(H43A,
 H43B,H43C), C47(H47A,H47B,H47C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C),
 C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C25(H25A,H25B,
 H25C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              85595
_shelx_hkl_checksum              51932
_olex2_submission_special_instructions 'No special instructions were received'