Fluoride anion complexation and transport using a stibonium cation stabilized by an intramolecular PO → Sb pnictogen bond
Gonzalez, Vanessa M.; Park, Gyeongjin; Yang, Mengxi; Gabbaï, François P.; Dalton Transactions  (2021) –; doi:10.1039/D1DT03370K

data_7708922
_publ_section_title
;
 Fluoride anion complexation and transport using a stibonium cation
 stabilized by an intramolecular P&#xE001;O \\rightarrow Sb pnictogen bond
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03370K
_journal_year                    2021
_chemical_formula_moiety         'C36 H29 F O P Sb'
_chemical_formula_sum            'C36 H29 F O P Sb'
_chemical_formula_weight         649.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-30 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1724(19)
_cell_length_b                   11.1064(11)
_cell_length_c                   28.431(3)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    110
_cell_measurement_theta_max      72.427
_cell_measurement_theta_min      3.109
_cell_volume                     5738.2(10)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0940
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            33523
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.420
_diffrn_reflns_theta_min         3.109
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.426
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1075 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.6882. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+40.2473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4254
_reflns_number_total             5648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03370k2.cif
_cod_data_source_block           test_j_0ma_a
_cod_original_cell_volume        5738.1(10)
_cod_database_code               7708922
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.590
_shelx_estimated_absorpt_t_min   0.237
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C26(H26), C18(H18), C30(H30), C4(H4), C12(H12), C17(H17),
 C36(H36), C6(H6), C32(H32), C24(H24), C27(H27), C23(H23), C14(H14), C20(H20),
 C10(H10), C35(H35), C22(H22), C34(H34), C29(H29), C11(H11), C33(H33), C8(H8),
 C21(H21), C16(H16), C28(H28), C9(H9), C15(H15)
;
_shelx_res_checksum              20446
_shelx_hkl_checksum              75065
_olex2_submission_special_instructions 'No special instructions were received'