#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302812.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_4302812
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         Al0.38Dy3(Si0.85Al0.15)S7
_chemical_formula_sum            'Al0.53 Dy3 S7 Si0.85'
_chemical_formula_weight         750.10
_chemical_name_common            Al0.38Dy3(Si0.85Al0.15)S7
_chemical_name_systematic
; 
 Al0.38Dy3(Si0.85Al0.15)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                   9.7755(13)
_cell_length_b                   9.7755(13)
_cell_length_c                   5.6821(13)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.41
_cell_volume                     470.24(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1046
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.225
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.247
_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       0.00709(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         325
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0226
_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)+(0.0393P)²+1.3025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                316
_reflns_number_total             325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802443n_si_002_3.cif
_cod_data_source_block           3
_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               4302812
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 0.225756(10) 0.867363(10) 0.42876(5) 0.01170(3) Uani 1 1 d . . .
Al1 Al 0.0000 1.0000 0.6436(7) 0.0077(7) Uani 0.3820(7) 3 d SP . .
Si1 Si 0.3333 0.6667 1.0134(2) 0.00889(14) Uani 0.8479(6) 3 d SPU . .
Al2 Al 0.3333 0.6667 1.0134(2) 0.00889(14) Uani 0.1542(8) 3 d SP . .
S1 S 0.3333 0.6667 0.6441(2) 0.00930(13) Uani 1 3 d SU . .
S2 S 0.15467(6) 0.90715(6) 0.89390(13) 0.01273(12) Uani 1 1 d U . .
S3 S 0.47705(6) 0.89623(6) 1.16075(12) 0.00818(15) 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
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 S2 84.48(3) 6_664 5_454 ?
S2 Dy1 S3 104.27(2) 6_664 1_554 ?
S2 Dy1 S3 140.11(2) 5_454 1_554 ?
S2 Dy1 S2 79.76(2) 6_664 . ?
S2 Dy1 S2 79.368(19) 5_454 . ?
S3 Dy1 S2 140.177(19) 1_554 . ?
S2 Dy1 S3 138.56(2) 6_664 2_664 ?
S2 Dy1 S3 74.291(17) 5_454 2_664 ?
S3 Dy1 S3 73.96(2) 1_554 2_664 ?
S2 Dy1 S3 128.549(18) . 2_664 ?
S2 Dy1 S1 149.05(2) 6_664 . ?
S2 Dy1 S1 118.215(16) 5_454 . ?
S3 Dy1 S1 72.60(2) 1_554 . ?
S2 Dy1 S1 84.01(3) . . ?
S3 Dy1 S1 71.34(2) 2_664 . ?
S2 Dy1 S3 71.76(2) 6_664 4_674 ?
S2 Dy1 S3 145.21(2) 5_454 4_674 ?
S3 Dy1 S3 72.131(15) 1_554 4_674 ?
S2 Dy1 S3 71.809(19) . 4_674 ?
S3 Dy1 S3 139.695(16) 2_664 4_674 ?
S1 Dy1 S3 78.210(18) . 4_674 ?
S2 Dy1 S2 73.329(19) 6_664 1_554 ?
S2 Dy1 S2 73.037(18) 5_454 1_554 ?
S3 Dy1 S2 72.59(2) 1_554 1_554 ?
S2 Dy1 S2 142.83(3) . 1_554 ?
S3 Dy1 S2 66.64(2) 2_664 1_554 ?
S1 Dy1 S2 131.02(3) . 1_554 ?
S3 Dy1 S2 121.154(16) 4_674 1_554 ?
S2 Dy1 Al1 48.93(3) 6_664 . ?
S2 Dy1 Al1 48.82(3) 5_454 . ?
S3 Dy1 Al1 153.14(4) 1_554 . ?
S2 Dy1 Al1 48.51(6) . . ?
S3 Dy1 Al1 123.09(3) 2_664 . ?
S1 Dy1 Al1 130.18(6) . . ?
S3 Dy1 Al1 96.68(4) 4_674 . ?
S2 Dy1 Al1 94.32(7) 1_554 . ?
S2 Dy1 Al1 46.77(3) 6_664 4_574 ?
S2 Dy1 Al1 46.70(3) 5_454 4_574 ?
S3 Dy1 Al1 113.63(6) 1_554 4_574 ?
S2 Dy1 Al1 98.05(6) . 4_574 ?
S3 Dy1 Al1 94.90(4) 2_664 4_574 ?
S1 Dy1 Al1 163.225(10) . 4_574 ?
S3 Dy1 Al1 118.32(2) 4_674 4_574 ?
S2 Dy1 Al1 44.79(6) 1_554 4_574 ?
Al1 Dy1 Al1 49.537(13) . 4_574 ?
S2 Al1 S2 92.01(10) 5_454 6_664 ?
S2 Al1 S2 92.01(10) 5_454 4_574 ?
S2 Al1 S2 92.01(10) 6_664 4_574 ?
S2 Al1 S2 179.94(15) 5_454 2_675 ?
S2 Al1 S2 88.032(16) 6_664 2_675 ?
S2 Al1 S2 88.032(16) 4_574 2_675 ?
S2 Al1 S2 88.032(16) 5_454 3_465 ?
S2 Al1 S2 179.94(15) 6_664 3_465 ?
S2 Al1 S2 88.032(16) 4_574 3_465 ?
S2 Al1 S2 91.92(10) 2_675 3_465 ?
S2 Al1 S2 88.032(16) 5_454 . ?
S2 Al1 S2 88.032(16) 6_664 . ?
S2 Al1 S2 179.94(15) 4_574 . ?
S2 Al1 S2 91.92(10) 2_675 . ?
S2 Al1 S2 91.92(10) 3_465 . ?
S2 Al1 Al1 123.83(8) 5_454 4_575 ?
S2 Al1 Al1 123.83(7) 6_664 4_575 ?
S2 Al1 Al1 123.83(8) 4_574 4_575 ?
S2 Al1 Al1 56.11(7) 2_675 4_575 ?
S2 Al1 Al1 56.11(8) 3_465 4_575 ?
S2 Al1 Al1 56.11(7) . 4_575 ?
S2 Al1 Al1 56.17(7) 5_454 4_574 ?
S2 Al1 Al1 56.17(8) 6_664 4_574 ?
S2 Al1 Al1 56.17(7) 4_574 4_574 ?
S2 Al1 Al1 123.89(8) 2_675 4_574 ?
S2 Al1 Al1 123.89(7) 3_465 4_574 ?
S2 Al1 Al1 123.89(8) . 4_574 ?
Al1 Al1 Al1 180.000(3) 4_575 4_574 ?
S2 Al1 Dy1 53.45(3) 5_454 3_465 ?
S2 Al1 Dy1 124.47(14) 6_664 3_465 ?
S2 Al1 Dy1 53.99(3) 4_574 3_465 ?
S2 Al1 Dy1 126.56(3) 2_675 3_465 ?
S2 Al1 Dy1 55.59(2) 3_465 3_465 ?
S2 Al1 Dy1 126.01(3) . 3_465 ?
Al1 Al1 Dy1 111.70(6) 4_575 3_465 ?
Al1 Al1 Dy1 68.30(6) 4_574 3_465 ?
S2 Al1 Dy1 124.47(14) 5_454 2_675 ?
S2 Al1 Dy1 53.99(3) 6_664 2_675 ?
S2 Al1 Dy1 53.45(3) 4_574 2_675 ?
S2 Al1 Dy1 55.59(2) 2_675 2_675 ?
S2 Al1 Dy1 126.01(3) 3_465 2_675 ?
S2 Al1 Dy1 126.56(3) . 2_675 ?
Al1 Al1 Dy1 111.70(6) 4_575 2_675 ?
Al1 Al1 Dy1 68.30(6) 4_574 2_675 ?
Dy1 Al1 Dy1 107.16(7) 3_465 2_675 ?
S2 Al1 Dy1 53.99(3) 5_454 . ?
S2 Al1 Dy1 53.45(3) 6_664 . ?
S2 Al1 Dy1 124.47(14) 4_574 . ?
S2 Al1 Dy1 126.01(3) 2_675 . ?
S2 Al1 Dy1 126.56(3) 3_465 . ?
S2 Al1 Dy1 55.59(2) . . ?
Al1 Al1 Dy1 111.70(6) 4_575 . ?
Al1 Al1 Dy1 68.30(6) 4_574 . ?
Dy1 Al1 Dy1 107.16(7) 3_465 . ?
Dy1 Al1 Dy1 107.16(7) 2_675 . ?
S2 Al1 Dy1 129.115(14) 5_454 6_665 ?
S2 Al1 Dy1 61.67(3) 6_664 6_665 ?
S2 Al1 Dy1 128.582(14) 4_574 6_665 ?
S2 Al1 Dy1 50.87(4) 2_675 6_665 ?
S2 Al1 Dy1 118.27(13) 3_465 6_665 ?
S2 Al1 Dy1 51.41(4) . 6_665 ?
Al1 Al1 Dy1 62.16(6) 4_575 6_665 ?
Al1 Al1 Dy1 117.84(6) 4_574 6_665 ?
Dy1 Al1 Dy1 173.86(12) 3_465 6_665 ?
Dy1 Al1 Dy1 76.222(10) 2_675 6_665 ?
Dy1 Al1 Dy1 76.222(10) . 6_665 ?
S1 Si1 S3 113.08(4) . . ?
S1 Si1 S3 113.08(4) . 2_665 ?
S3 Si1 S3 105.63(4) . 2_665 ?
S1 Si1 S3 113.08(4) . 3_565 ?
S3 Si1 S3 105.63(4) . 3_565 ?
S3 Si1 S3 105.63(4) 2_665 3_565 ?
Si1 S1 Dy1 114.80(2) . . ?
Si1 S1 Dy1 114.80(2) . 2_665 ?
Dy1 S1 Dy1 103.66(3) . 2_665 ?
Si1 S1 Dy1 114.80(2) . 3_565 ?
Dy1 S1 Dy1 103.66(3) . 3_565 ?
Dy1 S1 Dy1 103.66(3) 2_665 3_565 ?
Al1 S2 Al1 67.72(2) 4_575 . ?
Al1 S2 Dy1 77.622(17) 4_575 5_455 ?
Al1 S2 Dy1 82.36(2) . 5_455 ?
Al1 S2 Dy1 77.191(19) 4_575 6_665 ?
Al1 S2 Dy1 81.90(2) . 6_665 ?
Dy1 S2 Dy1 153.90(3) 5_455 6_665 ?
Al1 S2 Dy1 143.61(8) 4_575 . ?
Al1 S2 Dy1 75.89(8) . . ?
Dy1 S2 Dy1 98.37(2) 5_455 . ?
Dy1 S2 Dy1 97.812(19) 6_665 . ?
Al1 S2 Dy1 73.55(8) 4_575 1_556 ?
Al1 S2 Dy1 141.26(8) . 1_556 ?
Dy1 S2 Dy1 89.897(19) 5_455 1_556 ?
Dy1 S2 Dy1 89.477(18) 6_665 1_556 ?
Dy1 S2 Dy1 142.83(3) . 1_556 ?
Si1 S3 Dy1 91.40(3) . 1_556 ?
Si1 S3 Dy1 88.98(3) . 3_566 ?
Dy1 S3 Dy1 108.49(3) 1_556 3_566 ?
Si1 S3 Dy1 121.19(4) . 4_675 ?
Dy1 S3 Dy1 142.48(2) 1_556 4_675 ?
Dy1 S3 Dy1 91.456(19) 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 2.7157(6) 6_664 ?
Dy1 S2 2.7392(6) 5_454 ?
Dy1 S3 2.7821(8) 1_554 ?
Dy1 S2 2.8089(10) . ?
Dy1 S3 2.8717(8) 2_664 ?
Dy1 S1 2.9182(7) . ?
Dy1 S3 2.9672(6) 4_674 ?
Dy1 S2 3.1844(10) 1_554 ?
Dy1 Al1 3.3020(15) . ?
Dy1 Al1 3.4696(19) 4_574 ?
Al1 S2 2.549(2) 5_454 ?
Al1 S2 2.549(2) 6_664 ?
Al1 S2 2.549(2) 4_574 ?
Al1 S2 2.551(2) 2_675 ?
Al1 S2 2.551(2) 3_465 ?
Al1 S2 2.551(2) . ?
Al1 Al1 2.8410(7) 4_575 ?
Al1 Al1 2.8411(6) 4_574 ?
Al1 Dy1 3.3020(15) 3_465 ?
Al1 Dy1 3.3020(15) 2_675 ?
Al1 Dy1 3.4696(19) 6_665 ?
Si1 S1 2.0983(19) . ?
Si1 S3 2.1349(8) . ?
Si1 S3 2.1349(8) 2_665 ?
Si1 S3 2.1349(8) 3_565 ?
S1 Dy1 2.9182(6) 2_665 ?
S1 Dy1 2.9182(6) 3_565 ?
S2 Al1 2.549(2) 4_575 ?
S2 Dy1 2.7157(6) 5_455 ?
S2 Dy1 2.7392(6) 6_665 ?
S2 Dy1 3.1844(10) 1_556 ?
S3 Dy1 2.7821(7) 1_556 ?
S3 Dy1 2.8717(8) 3_566 ?
S3 Dy1 2.9672(6) 4_675 ?
