#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302811.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_4302811
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_absolute_configuration ad
_chemical_formula_moiety         Al0.50Dy3(Si0.50Al0.50)S7
_chemical_formula_sum            'Al Dy3 S7 Si0.5'
_chemical_formula_weight         752.95
_chemical_name_common            Al0.50Dy3(Si0.50Al0.50)S7
_chemical_name_systematic
; 
 Al0.50Dy3(Si0.50Al0.50)S7 
;
_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                   9.6361(7)
_cell_length_b                   9.6361(7)
_cell_length_c                   5.9439(11)
_cell_measurement_reflns_used    415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      4.21
_cell_volume                     477.97(10)
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0240
_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       7
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            415
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         4.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.816
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.3289
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0180(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   1.000
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0226
_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/[σ²(Fo²)+(0.0440P)²+1.2736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                321
_reflns_number_total             329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802443n_si_002_2.cif
_cod_data_source_block           2
_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_original_formula_sum        'Al Dy3 S7 Si0.50'
_cod_database_code               4302811
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
Dy1 Dy 0.22126(2) 0.85176(2) 0.43453(9) 0.01200(6) Uani 1 1 d . . .
Al1 Al 0.0000 1.0000 0.6200(9) 0.0117(13) Uani 0.50 3 d SP . .
Si1 Si 0.3333 0.6667 1.0125(4) 0.0079(5) Uani 0.50 3 d SP . .
Al2 Al 0.3333 0.6667 1.0125(4) 0.0079(5) Uani 0.50 3 d SP . .
S1 S 0.3333 0.6667 0.6481(4) 0.0101(5) Uani 1 3 d S . .
S2 S 0.14078(13) 0.90019(14) 0.8695(2) 0.0146(3) Uani 1 1 d . . .
S3 S 0.47641(13) 0.90548(14) 1.1625(2) 0.0117(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'
Dy Dy -0.1892 4.4098 '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 Dy1 S3 97.22(4) 6_664 1_554 ?
S2 Dy1 S2 78.71(6) 6_664 5_454 ?
S3 Dy1 S2 136.04(5) 1_554 5_454 ?
S2 Dy1 S2 81.02(4) 6_664 . ?
S3 Dy1 S2 143.26(4) 1_554 . ?
S2 Dy1 S2 79.97(4) 5_454 . ?
S2 Dy1 S1 149.55(4) 6_664 . ?
S3 Dy1 S1 78.17(5) 1_554 . ?
S2 Dy1 S1 125.33(3) 5_454 . ?
S2 Dy1 S1 85.13(6) . . ?
S2 Dy1 S3 131.91(4) 6_664 2_664 ?
S3 Dy1 S3 76.41(5) 1_554 2_664 ?
S2 Dy1 S3 74.80(4) 5_454 2_664 ?
S2 Dy1 S3 131.15(4) . 2_664 ?
S1 Dy1 S3 76.80(4) . 2_664 ?
S2 Dy1 S3 73.94(4) 6_664 4_674 ?
S3 Dy1 S3 72.07(2) 1_554 4_674 ?
S2 Dy1 S3 143.42(4) 5_454 4_674 ?
S2 Dy1 S3 72.24(4) . 4_674 ?
S1 Dy1 S3 76.05(3) . 4_674 ?
S3 Dy1 S3 141.76(3) 2_664 4_674 ?
S2 Dy1 Al1 48.11(6) 6_664 . ?
S3 Dy1 Al1 145.28(6) 1_554 . ?
S2 Dy1 Al1 47.82(6) 5_454 . ?
S2 Dy1 Al1 47.66(9) . . ?
S1 Dy1 Al1 131.46(10) . . ?
S3 Dy1 Al1 122.59(5) 2_664 . ?
S3 Dy1 Al1 95.60(6) 4_674 . ?
S2 Al1 S2 88.50(15) 2_675 . ?
S2 Al1 S2 88.50(15) 2_675 3_465 ?
S2 Al1 S2 88.50(15) . 3_465 ?
S2 Al1 S2 179.9(2) 2_675 5_454 ?
S2 Al1 S2 91.58(3) . 5_454 ?
S2 Al1 S2 91.58(3) 3_465 5_454 ?
S2 Al1 S2 91.58(3) 2_675 6_664 ?
S2 Al1 S2 91.58(3) . 6_664 ?
S2 Al1 S2 179.9(2) 3_465 6_664 ?
S2 Al1 S2 88.34(15) 5_454 6_664 ?
S2 Al1 S2 91.58(3) 2_675 4_574 ?
S2 Al1 S2 179.9(2) . 4_574 ?
S2 Al1 S2 91.58(3) 3_465 4_574 ?
S2 Al1 S2 88.34(15) 5_454 4_574 ?
S2 Al1 S2 88.34(15) 6_664 4_574 ?
S2 Al1 Al1 53.68(11) 2_675 4_575 ?
S2 Al1 Al1 53.68(11) . 4_575 ?
S2 Al1 Al1 53.68(11) 3_465 4_575 ?
S2 Al1 Al1 126.43(10) 5_454 4_575 ?
S2 Al1 Al1 126.43(10) 6_664 4_575 ?
S2 Al1 Al1 126.43(11) 4_574 4_575 ?
S2 Al1 Al1 126.32(10) 2_675 4_574 ?
S2 Al1 Al1 126.32(11) . 4_574 ?
S2 Al1 Al1 126.32(10) 3_465 4_574 ?
S2 Al1 Al1 53.57(11) 5_454 4_574 ?
S2 Al1 Al1 53.57(11) 6_664 4_574 ?
S2 Al1 Al1 53.57(11) 4_574 4_574 ?
Al1 Al1 Al1 180.000(4) 4_575 4_574 ?
S2 Al1 Dy1 126.02(5) 2_675 3_465 ?
S2 Al1 Dy1 124.58(5) . 3_465 ?
S2 Al1 Dy1 55.88(4) 3_465 3_465 ?
S2 Al1 Dy1 53.98(5) 5_454 3_465 ?
S2 Al1 Dy1 124.01(19) 6_664 3_465 ?
S2 Al1 Dy1 55.42(5) 4_574 3_465 ?
Al1 Al1 Dy1 109.55(9) 4_575 3_465 ?
Al1 Al1 Dy1 70.45(9) 4_574 3_465 ?
S2 Al1 Dy1 55.88(4) 2_675 2_675 ?
S2 Al1 Dy1 126.02(5) . 2_675 ?
S2 Al1 Dy1 124.58(5) 3_465 2_675 ?
S2 Al1 Dy1 124.01(19) 5_454 2_675 ?
S2 Al1 Dy1 55.42(5) 6_664 2_675 ?
S2 Al1 Dy1 53.98(5) 4_574 2_675 ?
Al1 Al1 Dy1 109.55(9) 4_575 2_675 ?
Al1 Al1 Dy1 70.45(9) 4_574 2_675 ?
Dy1 Al1 Dy1 109.39(9) 3_465 2_675 ?
S2 Al1 Dy1 124.58(5) 2_675 . ?
S2 Al1 Dy1 55.88(4) . . ?
S2 Al1 Dy1 126.02(5) 3_465 . ?
S2 Al1 Dy1 55.42(5) 5_454 . ?
S2 Al1 Dy1 53.98(5) 6_664 . ?
S2 Al1 Dy1 124.01(19) 4_574 . ?
Al1 Al1 Dy1 109.55(9) 4_575 . ?
Al1 Al1 Dy1 70.45(9) 4_574 . ?
Dy1 Al1 Dy1 109.39(9) 3_465 . ?
Dy1 Al1 Dy1 109.39(9) 2_675 . ?
S1 Si1 S3 113.96(7) . . ?
S1 Si1 S3 113.96(7) . 2_665 ?
S3 Si1 S3 104.63(9) . 2_665 ?
S1 Si1 S3 113.96(7) . 3_565 ?
S3 Si1 S3 104.63(9) . 3_565 ?
S3 Si1 S3 104.63(9) 2_665 3_565 ?
Si1 S1 Dy1 116.88(4) . . ?
Si1 S1 Dy1 116.88(4) . 2_665 ?
Dy1 S1 Dy1 101.15(6) . 2_665 ?
Si1 S1 Dy1 116.88(4) . 3_565 ?
Dy1 S1 Dy1 101.15(6) . 3_565 ?
Dy1 S1 Dy1 101.15(6) 2_665 3_565 ?
Al1 S2 Al1 72.75(4) . 4_575 ?
Al1 S2 Dy1 87.63(4) . 5_455 ?
Al1 S2 Dy1 77.91(3) 4_575 5_455 ?
Al1 S2 Dy1 86.29(5) . 6_665 ?
Al1 S2 Dy1 76.76(4) 4_575 6_665 ?
Dy1 S2 Dy1 154.62(6) 5_455 6_665 ?
Al1 S2 Dy1 76.46(11) . . ?
Al1 S2 Dy1 149.19(12) 4_575 . ?
Dy1 S2 Dy1 102.00(4) 5_455 . ?
Dy1 S2 Dy1 100.47(4) 6_665 . ?
Si1 S3 Dy1 90.44(5) . 1_556 ?
Si1 S3 Dy1 88.27(6) . 3_566 ?
Dy1 S3 Dy1 101.12(5) 1_556 3_566 ?
Si1 S3 Dy1 119.38(8) . 4_675 ?
Dy1 S3 Dy1 146.77(5) 1_556 4_675 ?
Dy1 S3 Dy1 94.56(4) 3_566 4_675 ?
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
Dy1 S2 2.7243(10) 6_664 ?
Dy1 S3 2.7667(14) 1_554 ?
Dy1 S2 2.7856(11) 5_454 ?
Dy1 S2 2.8044(16) . ?
Dy1 S1 2.8081(11) . ?
Dy1 S3 2.8503(15) 2_664 ?
Dy1 S3 2.9968(11) 4_674 ?
Dy1 Al1 3.2934(19) . ?
Al1 S2 2.504(4) 2_675 ?
Al1 S2 2.504(4) . ?
Al1 S2 2.504(4) 3_465 ?
Al1 S2 2.507(4) 5_454 ?
Al1 S2 2.507(4) 6_664 ?
Al1 S2 2.507(4) 4_574 ?
Al1 Al1 2.9719(5) 4_575 ?
Al1 Al1 2.9720(6) 4_574 ?
Al1 Dy1 3.2934(19) 3_465 ?
Al1 Dy1 3.2934(19) 2_675 ?
Si1 S1 2.166(4) . ?
Si1 S3 2.1952(16) . ?
Si1 S3 2.1952(16) 2_665 ?
Si1 S3 2.1952(16) 3_565 ?
S1 Dy1 2.8081(11) 2_665 ?
S1 Dy1 2.8081(11) 3_565 ?
S2 Al1 2.507(4) 4_575 ?
S2 Dy1 2.7243(10) 5_455 ?
S2 Dy1 2.7856(11) 6_665 ?
S3 Dy1 2.7667(14) 1_556 ?
S3 Dy1 2.8503(15) 3_566 ?
S3 Dy1 2.9968(11) 4_675 ?
