Carbon-chalcogen wires: alkynyltellurolatocarbynes.
Onn, Chee S.; Hill, Anthony F.; Chemical communications (Cambridge, England) 60 (2024) 3555–3558; doi:10.1039/d4cc00303a

data_7132798
_publ_section_title
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 Carbon-chalcogen wires: alkynyltellurolatocarbynes.
;
_journal_issue                   26
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3555
_journal_page_last               3558
_journal_paper_doi               10.1039/d4cc00303a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C23 H31 Au B Cl N6 O2 S Si W'
_chemical_formula_sum            'C23 H31 Au B Cl N6 O2 S Si W'
_chemical_formula_weight         910.76
_chemical_name_common            'Thesis - Compound A.2 - CO298'
_chemical_name_systematic        CO298
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.592(4)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.3181(4)
_cell_length_b                   24.9472(13)
_cell_length_c                   16.5061(6)
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.8930
_cell_measurement_theta_min      3.7710
_cell_volume                     4807.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -104.00 -21.00   1.00   15.50    --  -36.59 -57.00  60.00   83
  2  \w    -87.00 -11.00   1.00   15.50    --  -36.59 125.00-150.00   76
  3  \w    -37.00 -11.00   1.00   15.50    --  -36.59 -19.00 120.00   26
  4  \w   -107.00 -63.00   1.00   15.50    --  -36.59 -19.00 120.00   44
  5  \w    112.00 148.00   1.00   62.00    --  104.89 111.00-150.00   36
  6  \w    104.00 172.00   1.00   62.00    --  104.89 111.00-180.00   68
  7  \w     78.00 106.00   1.00   62.00    --  104.89 -95.00 120.00   28
  8  \w     59.00 123.00   1.00   62.00    --  104.89 -61.00  90.00   64
  9  \w     69.00 173.00   1.00   62.00    --  104.89  15.00 -90.00  104
 10  \w     64.00 146.00   1.00   62.00    --  104.89 178.00-150.00   82
 11  \w    106.00 171.00   1.00   62.00    --  104.89  77.00 -60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1081176000
_diffrn_orient_matrix_UB_12      -0.0335679000
_diffrn_orient_matrix_UB_13      0.0088313000
_diffrn_orient_matrix_UB_21      0.0740033000
_diffrn_orient_matrix_UB_22      0.0510688000
_diffrn_orient_matrix_UB_23      0.0227797000
_diffrn_orient_matrix_UB_31      0.0156821000
_diffrn_orient_matrix_UB_32      -0.0091518000
_diffrn_orient_matrix_UB_33      0.0953106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15801
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.543
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.992
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.054
_refine_diff_density_max         3.108
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8618
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0772
_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^)+(0.0448P)^2^+193.6506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6818
_reflns_number_total             8618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00303a2.cif
_cod_data_source_block           co298_wstms_aucl_scale_abscorr
_cod_depositor_comments
'Adding full bibliography for 7132794--7132799.cif.'
_cod_database_code               7132798
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C23 H31 B1 N6 O2 S1 Si1 W1 Au1 Cl1'
_chemical_oxdiff_usercomment     'D/H slow evap'
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Restrained distances
 B1-H1
 1.15 with sigma of 0.02
 B01G-H01J
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00J) = Uanis(C00W) = Uanis(C00W)
Uanis(C00N) = Uanis(C010) = Uanis(C010)
Uanis(C1) = Uanis(C3) = Uanis(C2)
Uanis(C8) = Uanis(C6) = Uanis(C7)
Uanis(C4AA) = Uanis(C2AA) = Uanis(C8) = Uanis(C7) = Uanis(C6)
Uanis(C01P) = Uanis(C3AA) = Uanis(C4) = Uanis(C5)
Uanis(C01C) = Uanis(C01I)
4. Others
 Fixed Sof: H01D(0.5) H01E(0.5) H01F(0.5) H01G(0.5) H01H(0.5) H01I(0.5)
 H2AA(0.5) H2AB(0.5) H2AC(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C21(H21), C16(H16), C010(H010), C11(H11)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C01B(H01A,H01B,
 H01C), C01C(H01D,H01E,H01F), C19(H19A,H19B,H19C), C01E(H01G,H01H,H01I),
 C01I(H01K,H01L,H01M), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C4AA(H4AA,H4AB,H4AC), C2AA(H2AA,H2AB,H2AC), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              16461
_shelx_hkl_checksum              59299
_ins_header
;
TITL CO_WSTMS_AuCl_scale_abs corr in P2(1)/m 
REM P2(1)/m (#11 in standard setting)
CELL 1.54184  12.318106  24.947157  16.506084  90.0000 108.5919  90.0000
ZERR    7.00   0.000405   0.001272   0.000601   0.0000   0.0037   0.0000
LATT  1
SYMM -x, y+1/2,-z 
SFAC C H B N O Si S Cl W Au
UNIT 161.00 217.00 7.00 42.00 14.00 7.00 7.00 7.00 7.00 7.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.340
_oxdiff_exptl_absorpt_empirical_full_min 0.694