Diisobutylammonium triphenyl(2-thiolatoacetato-κ2 O,S)stannate(IV)
Song, Xueqing; Yeibyo, Woldegebriel; Li, William; Pike, Robert D.; IUCrData 9 (2024) x240742–; doi:10.1107/S2414314624007429

data_1572357
_publ_section_title
;
 Diisobutylammonium triphenyl(2-thiolatoacetato-\k2 O,S)stannate(IV)
;
_journal_coeditor_code           TK4107
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x240742
_journal_paper_doi               10.1107/S2414314624007429
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '(C8 H20 N) [Sn (C6 H5)3 (C2 H2 O2 S)]'
_chemical_formula_moiety         'C8 H20 N +, C20 H17 O2 S Sn -'
_chemical_formula_sum            'C28 H37 N O2 S Sn'
_chemical_formula_weight         570.33
_chemical_name_systematic
;
Diisobutylammonium
triphenyl(2-thiolatoacetato-\k^2^<i>O</i>,<i>S</i>)stannate(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.40320(10)
_cell_length_b                   18.8988(3)
_cell_length_c                   14.8277(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      3.04
_cell_volume                     2857.91(7)
_computing_cell_refinement
;
<i>SAINT-Plus</i> (Bruker, 2004)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2004)
;
_computing_data_reduction
;
<i>SAINT-Plus</i> (Bruker, 2004)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35046
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.626
_diffrn_reflns_theta_min         3.836
_exptl_absorpt_coefficient_mu    7.963
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.449
_refine_ls_extinction_coef       0.00187(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0367P)^2^+1.6022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                4767
_reflns_number_total             5313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4107.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572357
_shelx_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.328
_shelx_hkl_checksum              38562
_shelx_res_checksum              27786