#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302813
loop_
_publ_author_name
'Sheng-Ping Guo'
'Guo-Cong Guo'
'Ming-Sheng Wang'
'Jian-Ping Zou'
'Gang Xu'
'Guo-Jian Wang'
'Xi-Fa Long'
'Jin-Shun Huang'
_publ_section_title
;
A Series of New Infrared NLO Semiconductors, ZnY6Si2S14,
AlxDy3(SiyAl1-y)S7, and Al0.33Sm3SiS7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7059
_journal_page_last               7065
_journal_paper_doi               10.1021/ic802443n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         Al0.33Sm3SiS7
_chemical_formula_sum            'Al0.33 S7 Si Sm3'
_chemical_formula_weight         712.46
_chemical_name_common            Al0.33Sm3SiS7
_chemical_name_systematic
; 
 Al0.33Sm3SiS7 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.9791(10)
_cell_length_b                   9.9791(10)
_cell_length_c                   5.6793(11)
_cell_measurement_reflns_used    409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.36
_cell_volume                     489.79(12)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            409
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.318
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             633
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       0.0321(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         334
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                308
_reflns_number_total             334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802443n_si_002_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.22955(2) 0.35710(2) 0.06219(11) 0.01017(6) Uani 1 1 d . . .
Al1 Al 0.0000 0.0000 -0.2077(18) 0.0064(14) Uani 0.33 3 d SP . .
Si1 Si 0.3333 0.6667 0.6448(4) 0.0062(5) Uani 1 3 d S . .
S1 S 0.3333 0.6667 0.2772(4) 0.0109(5) Uani 1 3 d S . .
S2 S -0.08805(12) 0.15750(13) 0.0398(3) 0.0141(3) Uani 1 1 d . . .
S3 S 0.47657(13) 0.58525(14) 0.7919(2) 0.0093(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Sm1 S2 84.31(6) 3 . ?
S2 Sm1 S3 107.80(5) 3 1_554 ?
S2 Sm1 S3 140.80(5) . 1_554 ?
S2 Sm1 S2 78.06(4) 3 5 ?
S2 Sm1 S2 77.96(4) . 5 ?
S3 Sm1 S2 140.34(4) 1_554 5 ?
S2 Sm1 S3 139.91(4) 3 3_564 ?
S2 Sm1 S3 74.73(4) . 3_564 ?
S3 Sm1 S3 72.51(6) 1_554 3_564 ?
S2 Sm1 S3 128.19(4) 5 3_564 ?
S2 Sm1 S1 149.70(5) 3 . ?
S2 Sm1 S1 116.23(3) . . ?
S3 Sm1 S1 71.17(4) 1_554 . ?
S2 Sm1 S1 84.56(5) 5 . ?
S3 Sm1 S1 69.86(4) 3_564 . ?
S2 Sm1 S3 71.37(4) 3 4_664 ?
S2 Sm1 S3 144.62(4) . 4_664 ?
S3 Sm1 S3 72.89(3) 1_554 4_664 ?
S2 Sm1 S3 72.25(3) 5 4_664 ?
S3 Sm1 S3 139.65(3) 3_564 4_664 ?
S1 Sm1 S3 79.80(3) . 4_664 ?
S2 Sm1 S2 74.07(4) 3 5_554 ?
S2 Sm1 S2 73.99(4) . 5_554 ?
S3 Sm1 S2 73.99(4) 1_554 5_554 ?
S2 Sm1 S2 141.94(6) 5 5_554 ?
S3 Sm1 S2 67.50(3) 3_564 5_554 ?
S1 Sm1 S2 131.03(5) . 5_554 ?
S3 Sm1 S2 120.78(3) 4_664 5_554 ?
S2 Sm1 Al1 48.33(8) 3 4 ?
S2 Sm1 Al1 48.30(8) . 4 ?
S3 Sm1 Al1 156.07(9) 1_554 4 ?
S2 Sm1 Al1 47.50(17) 5 4 ?
S3 Sm1 Al1 123.01(7) 3_564 4 ?
S1 Sm1 Al1 129.25(16) . 4 ?
S3 Sm1 Al1 96.67(9) 4_664 4 ?
S2 Sm1 Al1 94.44(17) 5_554 4 ?
S2 Sm1 Al1 46.81(7) 3 . ?
S2 Sm1 Al1 46.79(7) . . ?
S3 Sm1 Al1 116.57(15) 1_554 . ?
S2 Sm1 Al1 96.29(16) 5 . ?
S3 Sm1 Al1 95.90(10) 3_564 . ?
S1 Sm1 Al1 161.685(13) . . ?
S3 Sm1 Al1 117.95(5) 4_664 . ?
S2 Sm1 Al1 45.66(16) 5_554 . ?
Al1 Sm1 Al1 48.784(13) 4 . ?
S2 Al1 S2 92.9(3) 3 2 ?
S2 Al1 S2 92.9(3) 3 . ?
S2 Al1 S2 92.9(3) 2 . ?
S2 Al1 S2 179.5(4) 3 6_554 ?
S2 Al1 S2 87.45(3) 2 6_554 ?
S2 Al1 S2 87.45(3) . 6_554 ?
S2 Al1 S2 87.45(3) 3 4_554 ?
S2 Al1 S2 87.45(3) 2 4_554 ?
S2 Al1 S2 179.5(4) . 4_554 ?
S2 Al1 S2 92.2(3) 6_554 4_554 ?
S2 Al1 S2 87.45(3) 3 5_554 ?
S2 Al1 S2 179.5(4) 2 5_554 ?
S2 Al1 S2 87.45(3) . 5_554 ?
S2 Al1 S2 92.2(3) 6_554 5_554 ?
S2 Al1 S2 92.2(3) 4_554 5_554 ?
S2 Al1 Al1 56.8(2) 3 4 ?
S2 Al1 Al1 56.8(2) 2 4 ?
S2 Al1 Al1 56.8(2) . 4 ?
S2 Al1 Al1 123.7(2) 6_554 4 ?
S2 Al1 Al1 123.7(2) 4_554 4 ?
S2 Al1 Al1 123.7(2) 5_554 4 ?
S2 Al1 Al1 123.2(2) 3 4_554 ?
S2 Al1 Al1 123.2(2) 2 4_554 ?
S2 Al1 Al1 123.2(2) . 4_554 ?
S2 Al1 Al1 56.3(2) 6_554 4_554 ?
S2 Al1 Al1 56.3(2) 4_554 4_554 ?
S2 Al1 Al1 56.3(2) 5_554 4_554 ?
Al1 Al1 Al1 180.0 4 4_554 ?
S2 Al1 Sm1 126.74(6) 3 4_554 ?
S2 Al1 Sm1 55.85(5) 2 4_554 ?
S2 Al1 Sm1 126.59(6) . 4_554 ?
S2 Al1 Sm1 53.22(9) 6_554 4_554 ?
S2 Al1 Sm1 53.37(9) 4_554 4_554 ?
S2 Al1 Sm1 123.6(4) 5_554 4_554 ?
Al1 Al1 Sm1 112.68(16) 4 4_554 ?
Al1 Al1 Sm1 67.32(16) 4_554 4_554 ?
S2 Al1 Sm1 126.59(6) 3 6_554 ?
S2 Al1 Sm1 126.74(6) 2 6_554 ?
S2 Al1 Sm1 55.85(5) . 6_554 ?
S2 Al1 Sm1 53.37(9) 6_554 6_554 ?
S2 Al1 Sm1 123.6(4) 4_554 6_554 ?
S2 Al1 Sm1 53.22(9) 5_554 6_554 ?
Al1 Al1 Sm1 112.68(16) 4 6_554 ?
Al1 Al1 Sm1 67.32(16) 4_554 6_554 ?
Sm1 Al1 Sm1 106.08(18) 4_554 6_554 ?
S2 Al1 Sm1 55.85(5) 3 5_554 ?
S2 Al1 Sm1 126.59(6) 2 5_554 ?
S2 Al1 Sm1 126.74(6) . 5_554 ?
S2 Al1 Sm1 123.6(4) 6_554 5_554 ?
S2 Al1 Sm1 53.22(9) 4_554 5_554 ?
S2 Al1 Sm1 53.37(9) 5_554 5_554 ?
Al1 Al1 Sm1 112.68(16) 4 5_554 ?
Al1 Al1 Sm1 67.32(16) 4_554 5_554 ?
Sm1 Al1 Sm1 106.08(18) 4_554 5_554 ?
Sm1 Al1 Sm1 106.08(18) 6_554 5_554 ?
S2 Al1 Sm1 51.86(9) 3 . ?
S2 Al1 Sm1 120.7(4) 2 . ?
S2 Al1 Sm1 52.01(9) . . ?
S2 Al1 Sm1 128.22(4) 6_554 . ?
S2 Al1 Sm1 128.07(4) 4_554 . ?
S2 Al1 Sm1 59.81(5) 5_554 . ?
Al1 Al1 Sm1 63.89(16) 4 . ?
Al1 Al1 Sm1 116.11(15) 4_554 . ?
Sm1 Al1 Sm1 176.6(3) 4_554 . ?
Sm1 Al1 Sm1 75.840(11) 6_554 . ?
Sm1 Al1 Sm1 75.840(12) 5_554 . ?
S1 Si1 S3 113.03(7) . 2_665 ?
S1 Si1 S3 113.03(7) . 3_565 ?
S3 Si1 S3 105.69(7) 2_665 3_565 ?
S1 Si1 S3 113.03(7) . . ?
S3 Si1 S3 105.69(7) 2_665 . ?
S3 Si1 S3 105.69(7) 3_565 . ?
Si1 S1 Sm1 114.15(4) . 3_565 ?
Si1 S1 Sm1 114.15(4) . . ?
Sm1 S1 Sm1 104.41(5) 3_565 . ?
Si1 S1 Sm1 114.15(4) . 2_665 ?
Sm1 S1 Sm1 104.41(5) 3_565 2_665 ?
Sm1 S1 Sm1 104.41(5) . 2_665 ?
Al1 S2 Al1 66.88(4) . 4 ?
Al1 S2 Sm1 81.33(5) . 2 ?
Al1 S2 Sm1 78.45(4) 4 2 ?
Al1 S2 Sm1 81.21(5) . . ?
Al1 S2 Sm1 78.33(4) 4 . ?
Sm1 S2 Sm1 155.03(6) 2 . ?
Al1 S2 Sm1 76.6(2) . 6_554 ?
Al1 S2 Sm1 143.5(2) 4 6_554 ?
Sm1 S2 Sm1 96.67(4) 2 6_554 ?
Sm1 S2 Sm1 96.52(4) . 6_554 ?
Al1 S2 Sm1 141.4(2) . 6 ?
Al1 S2 Sm1 74.5(2) 4 6 ?
Sm1 S2 Sm1 91.36(4) 2 6 ?
Sm1 S2 Sm1 91.23(4) . 6 ?
Sm1 S2 Sm1 141.94(6) 6_554 6 ?
Si1 S3 Sm1 92.22(5) . 1_556 ?
Si1 S3 Sm1 89.56(6) . 2_666 ?
Sm1 S3 Sm1 110.05(5) 1_556 2_666 ?
Si1 S3 Sm1 122.30(7) . 4_665 ?
Sm1 S3 Sm1 140.13(6) 1_556 4_665 ?
Sm1 S3 Sm1 91.09(3) 2_666 4_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 S2 2.7711(10) 3 ?
Sm1 S2 2.7777(11) . ?
Sm1 S3 2.8291(11) 1_554 ?
Sm1 S2 2.8833(17) 5 ?
Sm1 S3 2.9271(12) 3_564 ?
Sm1 S1 2.9846(10) . ?
Sm1 S3 2.9911(13) 4_664 ?
Sm1 S2 3.1238(17) 5_554 ?
Sm1 Al1 3.390(4) 4 ?
Sm1 Al1 3.483(5) . ?
Al1 S2 2.569(6) 3 ?
Al1 S2 2.569(6) 2 ?
Al1 S2 2.569(6) . ?
Al1 S2 2.585(6) 6_554 ?
Al1 S2 2.585(6) 4_554 ?
Al1 S2 2.585(6) 5_554 ?
Al1 Al1 2.8396(5) 4 ?
Al1 Al1 2.8397(5) 4_554 ?
Al1 Sm1 3.390(4) 4_554 ?
Al1 Sm1 3.390(4) 6_554 ?
Al1 Sm1 3.390(4) 5_554 ?
Si1 S1 2.087(3) . ?
Si1 S3 2.1362(17) 2_665 ?
Si1 S3 2.1362(18) 3_565 ?
Si1 S3 2.1362(17) . ?
S1 Sm1 2.9846(10) 3_565 ?
S1 Sm1 2.9846(10) 2_665 ?
S2 Al1 2.585(6) 4 ?
S2 Sm1 2.7711(10) 2 ?
S2 Sm1 2.8833(17) 6_554 ?
S2 Sm1 3.1238(17) 6 ?
S3 Sm1 2.8291(11) 1_556 ?
S3 Sm1 2.9271(12) 2_666 ?
S3 Sm1 2.9911(13) 4_665 ?
