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_2311791
_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         'S7 Sn3, 2(C7 H13 N2)'
_chemical_formula_sum            'C14 H26 N4 S7 Sn3'
_chemical_formula_weight         830.94
_chemical_name_common            1AEP-SnS-1
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1724(5)
_cell_length_b                   22.2035(11)
_cell_length_c                   8.9383(5)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.4915
_cell_measurement_theta_min      2.397
_cell_volume                     2614.2(2)
_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-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.00
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker X8 APEX-II diffractometer'
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9968
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        23.559
_diffrn_reflns_theta_max         23.559
_diffrn_reflns_theta_min         2.279
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
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; 
SADABS (Sheldrick, 2004) 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3438
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0122P)^2^+2.9445P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0446
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.658
_reflns_Friedel_fraction_max     0.816
_reflns_number_gt                3072
_reflns_number_total             3438
_reflns_threshold_expression     'I > 4\s(I)'
_cod_data_source_file            ao5023sup1.cif
_cod_data_source_block           SnS_1AEP_100K
_cod_database_code               2311791
_shelxl_version_number           2012-9
_shelx_res_checksum              71736
_shelx_hkl_checksum              17029