Frustrated Lewis pair-ligated tetrelenes.
Omaña, Alvaro A; Frenette, Brandon L.; Dornsiepen, Eike; Kobayashi, Ryo; Ferguson, Michael J.; Iwamoto, Takeaki; Rivard, Eric; Dalton transactions (Cambridge, England : 2003) 52 (2023) 774–786; doi:10.1039/d2dt03807b

data_7711987
_publ_section_title
;
 Frustrated Lewis pair-ligated tetrelenes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              774
_journal_page_last               786
_journal_paper_doi               10.1039/d2dt03807b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C50 H80 Ag2 B2 F6 O6 P2 S2, 2(C7 H8)'
_chemical_formula_sum            'C64 H96 Ag2 B2 F6 O6 P2 S2'
_chemical_formula_weight         1438.82
_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     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-18 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.1129(11)
_cell_angle_beta                 105.9672(11)
_cell_angle_gamma                108.6188(9)
_cell_formula_units_Z            1
_cell_length_a                   11.0509(3)
_cell_length_b                   11.8386(3)
_cell_length_c                   14.3836(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.02
_cell_measurement_theta_min      3.32
_cell_volume                     1650.69(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72300
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.081
_diffrn_reflns_theta_min         3.319
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    6.350
_exptl_absorpt_correction_T_max  0.8395
_exptl_absorpt_correction_T_min  0.4566
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: 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    1.447
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.9807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6261
_reflns_number_total             6441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03807b3.cif
_cod_data_source_block           riv2180
_cod_depositor_comments
'Adding full bibliography for 7711983--7711989.cif.'
_cod_database_code               7711987
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.790
_shelx_res_checksum              30815
_shelx_hkl_checksum              77647