Tetrakis(2,4,6-trimethylanilido)tin(IV)
Lämmer, Christian; Merzweiler, Kurt; IUCrData 9 (2024) x240479–; doi:10.1107/S2414314624004796

data_1571769
_publ_section_title
;
 Tetrakis(2,4,6-trimethylanilido)tin(IV)
;
_journal_coeditor_code           WM4214
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240479
_journal_paper_doi               10.1107/S2414314624004796
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Sn (C9 H12 N)4]'
_chemical_formula_moiety         'C36 H48 N4 Sn'
_chemical_formula_sum            'C36 H48 N4 Sn'
_chemical_formula_weight         655.47
_chemical_name_systematic
;
Tetrakis(2,4,6-trimethylanilido)tin(IV)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7000(6)
_cell_length_b                   13.7000(6)
_cell_length_c                   8.7123(5)
_cell_measurement_reflns_used    28663
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      1.49
_cell_measurement_theta_min      29.66
_cell_volume                     1635.21(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2019)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       rotation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30518
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.167
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.7350
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[X-Red32 (Stoe & Cie, 2016), by Gaussian integration analogous
to Coppens (1970)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 832 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.036(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0329P)^2^+0.2402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                2049
_reflns_number_total             2205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4214.cif
_cod_data_source_block           I
_cod_original_cell_volume        1635.21(17)
_cod_database_code               1571769
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.793
_shelx_hkl_checksum              72778
_shelx_res_checksum              68510