catena-Poly[[diphenyltin(IV)]-di-μ-isothiocyanato]: an unprecedented layered coordination polymer resulting from bridging κ2 N:S thiocyanato ligands
Pancratz, Ann-Kathrin; Kamrowski, Anne; Reuter, Hans; IUCrData 9 (2024) x241093–; doi:10.1107/S2414314624010939

data_1573208
_publ_section_title
;
 catena-Poly[[diphenyltin(IV)]-di-\m-isothiocyanato]: an unprecedented
 layered coordination polymer resulting from bridging \k2 N:S thiocyanato
 ligands
;
_journal_coeditor_code           TK4112
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241093
_journal_paper_doi               10.1107/S2414314624010939
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Sn (N C S)2 (C6 H5)2]'
_chemical_formula_moiety         'C14 H10 N2 S2 Sn'
_chemical_formula_sum            'C14 H10 N2 S2 Sn'
_chemical_formula_weight         389.05
_chemical_name_systematic
;
<i>catena</i>-Poly[[diphenyltin(IV)]-di-\m-isothiocyanato]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   9.4438(4)
_cell_length_b                   7.9296(3)
_cell_length_c                   18.6153(8)
_cell_measurement_reflns_used    8887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      4.00
_cell_volume                     1394.02(10)
_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)
;
_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 0.999
_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  0.0779
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32393
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_min         3.073
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.454
_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    1.854
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.369
_refine_ls_extinction_coef       0.0036(3)
_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   1.080
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0174P)^2^+1.1927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                1453
_reflns_number_total             1689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4112.cif
_cod_data_source_block           I
_cod_database_code               1573208
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.836
_shelx_hkl_checksum              44341
_shelx_res_checksum              99738