Bridging Lewis Acidic Antimony Centers with Electron-Withdrawing Carborane Cages
Rubio, Victoria P.; Durham, Mckinley H.; Scurria, Matthew; Kerr, Tyler A.; Gutierrez, Osvaldo; Spokoyny, Alex; Chemical Science  (2026) –; doi:10.1039/D6SC00316H

data_1577071
_publ_section_title
;
 Bridging Lewis Acidic Antimony Centers with Electron-Withdrawing
 Carborane Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D6SC00316H
_journal_year                    2026
_chemical_formula_moiety         'C44 H45 B10 Cl8 O5 P Sb2, 2(C H Cl3)'
_chemical_formula_sum            'C46 H47 B10 Cl14 O5 P Sb2'
_chemical_formula_weight         1558.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                71.828(2)
_cell_angle_beta                 74.388(2)
_cell_angle_gamma                82.052(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1762(14)
_cell_length_b                   13.5391(14)
_cell_length_c                   18.6724(19)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.512
_cell_measurement_theta_min      2.213
_cell_volume                     3042.8(5)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS 2021.1.0.5/14-Jul-2021 and APEX3_2019.11-0'
_computing_data_reduction        'SAINT V8.41'
_computing_molecular_graphics    'ShelXle (H\"ubschle 2011)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         1.683
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_type              K780
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         13847
_refine_ls_number_restraints     1099
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0195P)^2^+8.7541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10551
_reflns_number_total             13847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00316h2.cif
_cod_data_source_block           as135vr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1577071
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.822
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_shelx_res_checksum              76219