Bis(diisobutylammonium) tetrachloridobis[3-(trifluoromethyl)phenyl]stannate
Song, Xueqing; Li, William; IUCrData 8 (2023) x230913–; doi:10.1107/S2414314623009136

data_1570191
_publ_section_title
;
 Bis(diisobutylammonium)
 tetrachloridobis[3-(trifluoromethyl)phenyl]stannate
;
_journal_coeditor_code           TK4096
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230913
_journal_paper_doi               10.1107/S2414314623009136
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '(C8 H20 N)2 [Sn  Cl4 (C7 H4 Cl2 F3)2]'
_chemical_formula_moiety         '2(C8 H20 N +), C14 H8 Cl4 F6 Sn 2-'
_chemical_formula_sum            'C30 H48 Cl4 F6 N2 Sn'
_chemical_formula_weight         811.19
_chemical_name_systematic
;
Bis(diisobutylammonium) tetrachloridobis[3-(trifluoromethyl)phenyl]stannate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.5230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.26140(10)
_cell_length_b                   10.83180(10)
_cell_length_c                   14.62970(10)
_cell_measurement_reflns_used    14287
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      77.7480
_cell_measurement_theta_min      3.7790
_cell_volume                     1842.36(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18706
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.973
_diffrn_reflns_theta_min         3.802
_exptl_absorpt_coefficient_mu    8.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear brown-orange'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.7503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3652
_reflns_number_total             3822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4096.cif
_cod_data_source_block           I
_cod_database_code               1570191
_shelx_estimated_absorpt_t_min   0.479
_shelx_estimated_absorpt_t_max   0.782