Di-tert-butyldiisothiocyanatotin(IV)
Kamrowski, Anne; Reuter, Hans; IUCrData 10 (2025) x241244–; doi:10.1107/S2414314624012446

data_1573615
_publ_section_title
;
 Di-tert-butyldiisothiocyanatotin(IV)
;
_journal_coeditor_code           HB4502
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x241244
_journal_paper_doi               10.1107/S2414314624012446
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Sn (C4 H9)2 (N C S)2]'
_chemical_formula_moiety         'C10 H18 N2 S2 Sn'
_chemical_formula_sum            'C10 H18 N2 S2 Sn'
_chemical_formula_weight         349.07
_chemical_name_systematic
;
Di-<i>tert</i>-butyldiisothiocyanatotin(IV)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.6669(3)
_cell_length_b                   11.9440(4)
_cell_length_c                   36.0164(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.39
_cell_volume                     4158.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), Mercury (Macrae <i>et al.</i>
(2020), <i>POVRAY</i>
(Povray, 2004)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            169441
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.6966
_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    1.673
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.011
_refine_ls_extinction_coef       0.00019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014/7</i> (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0162P)^2^+7.7574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                4052
_reflns_number_total             5093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4502.cif
_cod_data_source_block           I
_cod_database_code               1573615
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.891
_shelx_hkl_checksum              83891
_shelx_res_checksum              9794