The structure-directing amine changes everything: structures and optical properties of two-dimensional thiostannates.
Filsø, Mette Ø; Chaaban, Iman; Al Shehabi, Amer; Skibsted, Jørgen; Lock, Nina; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 931–940; doi:10.1107/S2052520617010630

data_2311789
_publ_section_title
;
 The structure-directing amine changes everything: structures and optical
 properties of two-dimensional thiostannates.
;
_journal_coeditor_code           AO5023SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              931
_journal_page_last               940
_journal_paper_doi               10.1107/S2052520617010630
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'S28 Sn12'
_chemical_formula_sum            'S28 Sn12'
_chemical_formula_weight         2322.20
_chemical_name_common            tren-SnS-1
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.2748(4)
_cell_length_b                   13.2748(4)
_cell_length_c                   19.1521(7)
_cell_measurement_reflns_used    1297
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.546
_cell_measurement_theta_min      2.7665
_cell_volume                     2922.83(16)
_computing_cell_refinement       'APEX2 v2010.1-2 (Bruker AXS, 2005-2009)'
_computing_data_collection       'APEX2 v2010.1-2 (Bruker AXS, 2005-2009)'
_computing_data_reduction        'APEX2 v2010.1-2 (Bruker AXS, 2005-2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'ShelXle (Huebschle, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 12.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX2 charged-coupled device'
_diffrn_measurement_method
; 
Narrow slices collected using \f- and \w-scans 
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2004) 
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1418P)^2^+5.8926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                959
_reflns_number_total             1297
_reflns_threshold_expression     'I > 4\s(I)'
_cod_data_source_file            ao5023sup1.cif
_cod_data_source_block           SnS_TAEA_300K
_cod_original_cell_volume        2922.8(2)
_cod_database_code               2311789
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96908
_shelx_hkl_checksum              43591
_ccdc_publ_extra_info
'The molecular cations between the thiostannate layers are disordered, and only the structure of anionic polymeric layers have been determined.'