Ba8Sn4S15: A Strong Second Harmonic Generation Sulfide with Zero-Dimensional Crystal Structure
Luo, Zhong-Zhen; Lin, Chen-Sheng; Zhang, Wei-Long; Zhang, Hao; He, Zhang-Zhen; Cheng, Wen-Dan; Chemistry of Materials 26 (2014) 1093–; doi:10.1021/cm403369m

data_4001863
_publ_section_title
;
 Ba8Sn4S15: A Strong Second Harmonic Generation Sulfide with
 Zero-Dimensional Crystal Structure
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1093
_journal_paper_doi               10.1021/cm403369m
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Ba8 S15 Sn4'
_chemical_formula_weight         2054.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.715(4)
_cell_length_b                   8.5084(13)
_cell_length_c                   25.367(4)
_cell_measurement_reflns_used    19979
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.5103
_cell_volume                     6197.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47528
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         7872
_exptl_absorpt_coefficient_mu    14.150
_exptl_absorpt_correction_T_max  0.371
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         13605
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                13231
_reflns_number_total             14189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm403369m_si_002.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               4001863