##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_journal_date_recd_electronic     2023-08-29
_journal_date_accepted     2023-10-17
_journal_name_full     'IUCrData'
_journal_year     2023
_journal_volume     8
_journal_issue     10
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314623009136
_journal_coeditor_code     TK4096
_publ_contact_author_name     'Xueqing Song'
_publ_contact_author_address
;
University of DC, 4200 Connecticut Avenue NW, Washington, DC 2008, USA
;
_publ_contact_author_email
;
xsong@udc.edu
;
_publ_section_title
;
Bis(diisobutylammonium) tetrachloridobis[3-(trifluoromethyl)phenyl]stannate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Song, Xueqing' .
;
University of the District of Columbia
Chemistry
4200 Connecticut Avenue, NW
Washington DC
20008
USA
;
    'Li, William' .
;
University of the District of Columbia
Chemistry
4200 Connecticut Avenue, NW
Washington DC
20008
USA
;
_publ_section_synopsis
;
The title salt comprises di-isobutylammonium cations and centrosymmetric
tetrachlorobis-(3-trifuoromethylphenyl)stannate(IV) anions, which are
connected in the crystal by N---H...Cl and C---H...F interactions.
;
_chemical_name_systematic
;
Bis(diisobutylammonium) tetrachloridobis[3-(trifluoromethyl)phenyl]stannate
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C8 H20 N +), C14 H8 Cl4 F6 Sn 2-'
_chemical_formula_sum     'C30 H48 Cl4 F6 N2 Sn'
_chemical_formula_iupac     '(C8 H20 N)2 [Sn  Cl4 (C7 H4 Cl2 F3)2]'
_chemical_formula_weight     811.19
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21/c 1'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     12.26140(10)
_cell_length_b     10.83180(10)
_cell_length_c     14.62970(10)
_cell_angle_alpha     90
_cell_angle_beta     108.5230(10)
_cell_angle_gamma     90
_cell_volume     1842.36(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     14287
_cell_measurement_theta_min     3.7790
_cell_measurement_theta_max     77.7480
_cell_measurement_temperature     99.98(10)
_exptl_crystal_description     block
_exptl_crystal_colour     'clear brown-orange'
_exptl_crystal_size_max     0.1
_exptl_crystal_size_mid     0.07
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     1.462
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     828
_exptl_absorpt_coefficient_mu     8.644
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min     0.29258
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     100.15
_diffrn_source     ?
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type
                             'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     10.0000
_diffrn_reflns_number     18706
_diffrn_reflns_av_R_equivalents     0.0568
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_theta_min     3.802
_diffrn_reflns_theta_max     77.973
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     0.970
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     17
_refine_special_details     ?
_reflns_number_total     3822
_reflns_number_gt     3652
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0285
_refine_ls_R_factor_gt     0.0273
_refine_ls_wR_factor_gt     0.0735
_refine_ls_wR_factor_ref     0.0749
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_restrained_S_all     1.084
_refine_ls_number_reflns     3822
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0410P)²+0.7503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.658
_refine_diff_density_min     -0.901
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.3639 0.7018
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0727 0.0534
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Sn' 'Sn' 0.0259 5.4591
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.35270(19) 0.5478(2) 0.13703(15) 0.0239(4) Uani d 1 . .
    H H1A 0.358554 0.457309 0.130324 0.029 Uiso calc 1 . .
    H H1B 0.326308 0.583776 0.071441 0.029 Uiso calc 1 . .
    C C2 0.26367(19) 0.5751(2) 0.18694(15) 0.0260(5) Uani d 1 . .
    H H2 0.295430 0.546221 0.255225 0.031 Uiso calc 1 . .
    C C3 0.23739(19) 0.7127(2) 0.18845(16) 0.0275(5) Uani d 1 . .
    H H3A 0.306651 0.756553 0.226965 0.041 Uiso calc 1 . .
    H H3B 0.175849 0.724982 0.216927 0.041 Uiso calc 1 . .
    H H3C 0.212799 0.744875 0.122425 0.041 Uiso calc 1 . .
    C C4 0.1551(3) 0.5004(2) 0.1380(3) 0.0411(8) Uani d 1 . .
    H H4A 0.121094 0.528525 0.071310 0.062 Uiso calc 1 . .
    H H4B 0.099624 0.511991 0.172948 0.062 Uiso calc 1 . .
    H H4C 0.174867 0.412669 0.138369 0.062 Uiso calc 1 . .
    C C5 0.56054(19) 0.55525(19) 0.14964(15) 0.0222(4) Uani d 1 . .
    H H5A 0.537390 0.577720 0.080518 0.027 Uiso calc 1 . .
    H H5B 0.565458 0.464099 0.154047 0.027 Uiso calc 1 . .
    C C6 0.67905(19) 0.60917(19) 0.20024(15) 0.0218(4) Uani d 1 . .
    H H6 0.674857 0.700698 0.190829 0.026 Uiso calc 1 . .
    C C7 0.7618(2) 0.5571(2) 0.15105(19) 0.0328(5) Uani d 1 . .
    H H7A 0.765195 0.467094 0.157844 0.049 Uiso calc 1 . .
    H H7B 0.838600 0.591970 0.181228 0.049 Uiso calc 1 . .
    H H7C 0.734647 0.578953 0.082497 0.049 Uiso calc 1 . .
    C C8 0.72259(19) 0.5828(2) 0.30827(16) 0.0274(5) Uani d 1 . .
    H H8A 0.669735 0.619158 0.338881 0.041 Uiso calc 1 . .
    H H8B 0.799278 0.618867 0.336388 0.041 Uiso calc 1 . .
    H H8C 0.726737 0.493329 0.318920 0.041 Uiso calc 1 . .
    N N1 0.46944(15) 0.59824(15) 0.19037(12) 0.0177(3) Uani d 1 . .
    H H1C 0.466464 0.682178 0.188412 0.021 Uiso calc 1 . .
    H H1D 0.488962 0.574815 0.253256 0.021 Uiso calc 1 . .
    C C9 0.68457(19) 0.50380(16) 0.54647(16) 0.0146(4) Uani d 1 . .
    C C10 0.74444(18) 0.6150(2) 0.56702(15) 0.0178(4) Uani d 1 . .
    H H10 0.702813 0.690201 0.560520 0.021 Uiso calc 1 . .
    C C11 0.86397(19) 0.6180(2) 0.59687(16) 0.0220(4) Uani d 1 . .
    H H11 0.903295 0.694773 0.610510 0.026 Uiso calc 1 . .
    C C12 0.9258(2) 0.50866(18) 0.60672(18) 0.0215(5) Uani d 1 . .
    H H12 1.007476 0.509922 0.627119 0.026 Uiso calc 1 . .
    C C13 0.86647(18) 0.3971(2) 0.58629(14) 0.0180(4) Uani d 1 . .
    C C14 0.74712(18) 0.39424(19) 0.55628(14) 0.0157(4) Uani d 1 . .
    H H14 0.707913 0.317433 0.542374 0.019 Uiso calc 1 . .
    C C15 0.93450(17) 0.2801(2) 0.59848(15) 0.0205(4) Uani d 1 . .
    Cl Cl1 0.50101(4) 0.38477(4) 0.34558(3) 0.01643(11) Uani d 1 . .
    Cl Cl2 0.49391(4) 0.70843(4) 0.41432(3) 0.01725(11) Uani d 1 . .
    F F1 0.86867(11) 0.17902(12) 0.57535(11) 0.0291(3) Uani d 1 . .
    F F2 1.00453(12) 0.27762(13) 0.54416(10) 0.0306(3) Uani d 1 . .
    F F3 1.00321(13) 0.26451(14) 0.69011(10) 0.0364(3) Uani d 1 . .
    Sn Sn1 0.500000 0.500000 0.500000 0.01258(8) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.523(3) ?
    C1 N1 . 1.499(3) ?
    C2 C3 . 1.527(3) ?
    C2 C4 . 1.528(3) ?
    C5 C6 . 1.522(3) ?
    C5 N1 . 1.497(3) ?
    C6 C7 . 1.526(3) ?
    C6 C8 . 1.526(3) ?
    C9 C10 . 1.393(3) ?
    C9 C14 . 1.396(3) ?
    C10 C11 . 1.390(3) ?
    C11 C12 . 1.389(3) ?
    C12 C13 . 1.393(3) ?
    C13 C14 . 1.388(3) ?
    C13 C15 . 1.497(3) ?
    C15 F1 . 1.338(3) ?
    C15 F2 . 1.343(2) ?
    C15 F3 . 1.348(2) ?
    Sn1 Cl1 . 2.5845(4) y
    Sn1 Cl2 . 2.5719(4) y
    Sn1 C9 . 2.147(2) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C1 C2 . . 113.03(17) ?
    C1 C2 C3 . . 112.52(18) ?
    C1 C2 C4 . . 108.9(2) ?
    C3 C2 C4 . . 111.5(2) ?
    N1 C5 C6 . . 113.87(16) ?
    C5 C6 C7 . . 107.69(18) ?
    C5 C6 C8 . . 113.43(18) ?
    C7 C6 C8 . . 110.67(19) ?
    C5 N1 C1 . . 112.90(16) ?
    C10 C9 C14 . . 118.6(2) ?
    C10 C9 Sn1 . . 121.02(14) ?
    C14 C9 Sn1 . . 120.40(14) ?
    C11 C10 C9 . . 121.3(2) ?
    C12 C11 C10 . . 119.9(2) ?
    C11 C12 C13 . . 119.1(2) ?
    C12 C13 C15 . . 118.4(2) ?
    C14 C13 C12 . . 120.9(2) ?
    C14 C13 C15 . . 120.68(19) ?
    C13 C14 C9 . . 120.20(19) ?
    F1 C15 C13 . . 113.22(17) ?
    F1 C15 F2 . . 106.35(17) ?
    F1 C15 F3 . . 106.55(17) ?
    F2 C15 C13 . . 112.55(17) ?
    F2 C15 F3 . . 105.72(16) ?
    F3 C15 C13 . . 111.92(17) ?
    C9 Sn1 C9 . 3_666 180.0 ?
    C9 Sn1 Cl1 3_666 3_666 89.36(6) ?
    C9 Sn1 Cl1 . . 89.36(6) y
    C9 Sn1 Cl1 . 3_666 90.64(6) ?
    C9 Sn1 Cl1 3_666 . 90.64(6) ?
    C9 Sn1 Cl2 . 3_666 89.89(5) ?
    C9 Sn1 Cl2 3_666 3_666 90.11(5) ?
    C9 Sn1 Cl2 3_666 . 89.89(5) ?
    C9 Sn1 Cl2 . . 90.11(5) y
    Cl1 Sn1 Cl1 3_666 . 180.0 ?
    Cl1 Sn1 Cl2 . . 90.308(14) y
    Cl2 Sn1 Cl1 3_666 3_666 90.308(14) ?
    Cl2 Sn1 Cl1 3_666 . 89.692(14) ?
    Cl2 Sn1 Cl1 . 3_666 89.693(14) ?
    Cl2 Sn1 Cl2 3_666 . 180.00(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C2 C1 N1 C5 . . . . 171.26(17) ?
    C6 C5 N1 C1 . . . . 177.79(17) ?
    N1 C1 C2 C3 . . . . 66.3(2) ?
    N1 C1 C2 C4 . . . . -169.55(19) ?
    N1 C5 C6 C7 . . . . 179.98(17) ?
    N1 C5 C6 C8 . . . . 57.2(2) ?
    C9 C10 C11 C12 . . . . -0.1(3) ?
    C10 C9 C14 C13 . . . . 0.2(3) ?
    C10 C11 C12 C13 . . . . 0.0(4) ?
    C11 C12 C13 C14 . . . . 0.1(4) ?
    C11 C12 C13 C15 . . . . -179.2(2) ?
    C12 C13 C14 C9 . . . . -0.3(3) ?
    C12 C13 C15 F1 . . . . -178.98(19) ?
    C12 C13 C15 F2 . . . . -58.3(3) ?
    C12 C13 C15 F3 . . . . 60.6(3) ?
    C14 C9 C10 C11 . . . . -0.1(3) ?
    C14 C13 C15 F1 . . . . 1.7(3) ?
    C14 C13 C15 F2 . . . . 122.3(2) ?
    C14 C13 C15 F3 . . . . -118.8(2) ?
    C15 C13 C14 C9 . . . . 179.09(19) ?
    Sn1 C9 C10 C11 . . . . -179.81(16) ?
    Sn1 C9 C14 C13 . . . . 179.96(15) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1C Cl1 2_655 0.91 2.31 3.1877(17) 161 yes
    N1 H1D Cl1 . 0.91 2.44 3.1771(17) 138 yes
    N1 H1D Cl2 . 0.91 2.75 3.4094(17) 130 yes
    C7 H7A F1 4_565 0.98 2.56 3.227(3) 125 yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.479
_shelx_estimated_absorpt_T_max     0.782
