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_7134199
_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         'C55 H78 K N O2 Se2'
_chemical_formula_sum            'C55 H78 K N O2 Se2'
_chemical_formula_weight         982.20
_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             2024-07-22
_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                 92.670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.342(4)
_cell_length_b                   18.461(7)
_cell_length_c                   29.140(8)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.37
_cell_volume                     5020(3)
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_unetI/netI     0.0451
_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       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10259
_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         26.372
_diffrn_reflns_theta_min         2.182
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.8210.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.704
_refine_diff_density_min         -3.812
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       0.0046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10259
_refine_ls_number_restraints     590
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.1975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+373.1275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4378
_refine_ls_wR_factor_ref         0.4396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9731
_reflns_number_total             10259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06539e3.cif
_cod_data_source_block           KSeNSeTrippTHF2
_cod_depositor_comments
'Adding full bibliography for 7134197--7134200.cif.'
_cod_database_code               7134199
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.909(4)
 0.091(4)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) = Uanis(C19)
Uanis(C3) = Uanis(C5)
Uanis(C51) = Uanis(C48)
Uanis(C2) = Uanis(C5)
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.a Ternary CH refined with riding coordinates:
 C24(H24), C39(H39), C42(H42), C27(H27), C30(H30), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C55(H55A,H55B), C52(H52A,H52B), C54(H54A,H54B), C53(H53A,
 H53B), C49(H49A,H49B), C50(H50A,H50B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C3(H3), C35(H35), C37(H37), C20(H20), C9(H9), C22(H22)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C47(H47A,H47B,H47C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C41(H41A,H41B,H41C), C17(H17A,
 H17B,H17C), C29(H29A,H29B,H29C), C43(H43A,H43B,H43C), C16(H16A,H16B,H16C),
 C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C46(H46A,H46B,
 H46C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              82428
_shelx_hkl_checksum              62085
_olex2_submission_special_instructions 'No special instructions were received'