#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302810.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_4302810
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         ZnY6Si2S14
_chemical_formula_sum            'S14 Si2 Y6 Zn'
_chemical_formula_weight         1103.85
_chemical_name_common            ZnY6Si2S14
_chemical_name_systematic
; 
 ZnY6Si2S14  
;
_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            1
_cell_length_a                   9.8071(13)
_cell_length_b                   9.8071(13)
_cell_length_c                   5.6400(11)
_cell_measurement_temperature    293(2)
_cell_volume                     469.78(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_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 Scxmini CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3075
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    21.229
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2212
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.902
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(10)
_refine_ls_extinction_coef       0.0210(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         586
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                584
_reflns_number_total             586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802443n_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-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               4302810
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
Y1 Y 0.22805(4) 0.35752(4) 0.06181(14) 0.00971(17) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.0000 -0.2030(6) 0.0187(4) Uani 0.50 3 d SP . .
Si1 Si 0.3333 0.6667 0.6473(4) 0.0082(5) Uani 1 3 d S . .
S1 S 0.3333 0.6667 0.2771(3) 0.0089(4) Uani 1 3 d S . .
S2 S -0.09194(11) 0.15896(12) 0.0341(2) 0.0108(2) Uani 1 1 d . . .
S3 S 0.47764(12) 0.58295(12) 0.7967(2) 0.0085(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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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 Y1 S2 85.99(4) 3 . ?
S2 Y1 S3 105.60(4) 3 1_554 ?
S2 Y1 S3 140.68(4) . 1_554 ?
S2 Y1 S2 79.58(3) 3 5 ?
S2 Y1 S2 79.24(3) . 5 ?
S3 Y1 S2 139.25(4) 1_554 5 ?
S2 Y1 S3 139.95(4) 3 3_564 ?
S2 Y1 S3 73.60(3) . 3_564 ?
S3 Y1 S3 73.86(4) 1_554 3_564 ?
S2 Y1 S3 127.63(4) 5 3_564 ?
S2 Y1 S1 148.89(4) 3 . ?
S2 Y1 S1 116.30(3) . . ?
S3 Y1 S1 71.65(4) 1_554 . ?
S2 Y1 S1 83.53(5) 5 . ?
S3 Y1 S1 70.34(4) 3_564 . ?
S2 Y1 S3 71.10(3) 3 4_664 ?
S2 Y1 S3 145.23(4) . 4_664 ?
S3 Y1 S3 72.48(2) 1_554 4_664 ?
S2 Y1 S3 71.31(3) 5 4_664 ?
S3 Y1 S3 139.89(3) 3_564 4_664 ?
S1 Y1 S3 78.82(3) . 4_664 ?
S2 Y1 S2 74.50(3) 3 5_554 ?
S2 Y1 S2 74.23(3) . 5_554 ?
S3 Y1 S2 73.13(4) 1_554 5_554 ?
S2 Y1 S2 143.82(4) 5 5_554 ?
S3 Y1 S2 67.00(3) 3_564 5_554 ?
S1 Y1 S2 130.36(4) . 5_554 ?
S3 Y1 S2 121.43(3) 4_664 5_554 ?
S2 Y1 Zn1 49.73(3) 3 4 ?
S2 Y1 Zn1 49.64(3) . 4 ?
S3 Y1 Zn1 155.33(4) 1_554 4 ?
S2 Y1 Zn1 47.64(6) 5 4 ?
S3 Y1 Zn1 123.18(3) 3_564 4 ?
S1 Y1 Zn1 128.61(6) . 4 ?
S3 Y1 Zn1 95.99(4) 4_664 4 ?
S2 Y1 Zn1 96.18(6) 5_554 4 ?
S2 Y1 Zn1 47.13(3) 3 . ?
S2 Y1 Zn1 47.06(3) . . ?
S3 Y1 Zn1 116.47(6) 1_554 . ?
S2 Y1 Zn1 96.88(6) 5 . ?
S3 Y1 Zn1 96.11(4) 3_564 . ?
S1 Y1 Zn1 162.329(15) . . ?
S3 Y1 Zn1 118.15(3) 4_664 . ?
S2 Y1 Zn1 46.94(6) 5_554 . ?
Zn1 Y1 Zn1 49.244(12) 4 . ?
S2 Zn1 S2 94.77(10) 3 2 ?
S2 Zn1 S2 94.77(10) 3 . ?
S2 Zn1 S2 94.77(10) 2 . ?
S2 Zn1 S2 177.30(14) 3 6_554 ?
S2 Zn1 S2 87.05(2) 2 6_554 ?
S2 Zn1 S2 87.05(2) . 6_554 ?
S2 Zn1 S2 87.05(2) 3 4_554 ?
S2 Zn1 S2 87.05(2) 2 4_554 ?
S2 Zn1 S2 177.30(14) . 4_554 ?
S2 Zn1 S2 91.06(10) 6_554 4_554 ?
S2 Zn1 S2 87.05(2) 3 5_554 ?
S2 Zn1 S2 177.30(14) 2 5_554 ?
S2 Zn1 S2 87.05(2) . 5_554 ?
S2 Zn1 S2 91.06(10) 6_554 5_554 ?
S2 Zn1 S2 91.06(10) 4_554 5_554 ?
S2 Zn1 Zn1 58.19(7) 3 4 ?
S2 Zn1 Zn1 58.19(7) 2 4 ?
S2 Zn1 Zn1 58.19(7) . 4 ?
S2 Zn1 Zn1 124.51(7) 6_554 4 ?
S2 Zn1 Zn1 124.51(7) 4_554 4 ?
S2 Zn1 Zn1 124.51(7) 5_554 4 ?
S2 Zn1 Zn1 121.81(7) 3 4_554 ?
S2 Zn1 Zn1 121.81(7) 2 4_554 ?
S2 Zn1 Zn1 121.81(7) . 4_554 ?
S2 Zn1 Zn1 55.49(7) 6_554 4_554 ?
S2 Zn1 Zn1 55.49(7) 4_554 4_554 ?
S2 Zn1 Zn1 55.49(7) 5_554 4_554 ?
Zn1 Zn1 Zn1 180.0 4 4_554 ?
S2 Zn1 Y1 127.03(3) 3 4_554 ?
S2 Zn1 Y1 55.15(3) 2 4_554 ?
S2 Zn1 Y1 126.56(3) . 4_554 ?
S2 Zn1 Y1 52.71(4) 6_554 4_554 ?
S2 Zn1 Y1 53.16(4) 4_554 4_554 ?
S2 Zn1 Y1 122.15(12) 5_554 4_554 ?
Zn1 Zn1 Y1 113.34(6) 4 4_554 ?
Zn1 Zn1 Y1 66.66(6) 4_554 4_554 ?
S2 Zn1 Y1 55.15(3) 3 5_554 ?
S2 Zn1 Y1 126.56(3) 2 5_554 ?
S2 Zn1 Y1 127.03(3) . 5_554 ?
S2 Zn1 Y1 122.15(12) 6_554 5_554 ?
S2 Zn1 Y1 52.71(4) 4_554 5_554 ?
S2 Zn1 Y1 53.16(4) 5_554 5_554 ?
Zn1 Zn1 Y1 113.34(6) 4 5_554 ?
Zn1 Zn1 Y1 66.66(6) 4_554 5_554 ?
Y1 Zn1 Y1 105.35(6) 4_554 5_554 ?
S2 Zn1 Y1 126.56(3) 3 6_554 ?
S2 Zn1 Y1 127.03(3) 2 6_554 ?
S2 Zn1 Y1 55.15(3) . 6_554 ?
S2 Zn1 Y1 53.16(4) 6_554 6_554 ?
S2 Zn1 Y1 122.15(12) 4_554 6_554 ?
S2 Zn1 Y1 52.71(4) 5_554 6_554 ?
Zn1 Zn1 Y1 113.34(6) 4 6_554 ?
Zn1 Zn1 Y1 66.66(6) 4_554 6_554 ?
Y1 Zn1 Y1 105.35(6) 4_554 6_554 ?
Y1 Zn1 Y1 105.35(6) 5_554 6_554 ?
S2 Zn1 Y1 52.00(4) 3 . ?
S2 Zn1 Y1 122.28(12) 2 . ?
S2 Zn1 Y1 52.46(4) . . ?
S2 Zn1 Y1 128.41(3) 6_554 . ?
S2 Zn1 Y1 127.95(3) 4_554 . ?
S2 Zn1 Y1 60.42(3) 5_554 . ?
Zn1 Zn1 Y1 64.09(5) 4 . ?
Zn1 Zn1 Y1 115.91(5) 4_554 . ?
Y1 Zn1 Y1 177.43(11) 4_554 . ?
Y1 Zn1 Y1 76.120(7) 5_554 . ?
Y1 Zn1 Y1 76.120(7) 6_554 . ?
S1 Si1 S3 113.27(7) . 2_665 ?
S1 Si1 S3 113.27(7) . 3_565 ?
S3 Si1 S3 105.42(7) 2_665 3_565 ?
S1 Si1 S3 113.27(7) . . ?
S3 Si1 S3 105.42(7) 2_665 . ?
S3 Si1 S3 105.42(7) 3_565 . ?
Si1 S1 Y1 114.45(4) . 3_565 ?
Si1 S1 Y1 114.45(4) . 2_665 ?
Y1 S1 Y1 104.06(4) 3_565 2_665 ?
Si1 S1 Y1 114.45(4) . . ?
Y1 S1 Y1 104.06(5) 3_565 . ?
Y1 S1 Y1 104.06(4) 2_665 . ?
Zn1 S2 Zn1 66.32(3) . 4 ?
Zn1 S2 Y1 80.88(3) . 2 ?
Zn1 S2 Y1 77.56(3) 4 2 ?
Zn1 S2 Y1 80.48(3) . . ?
Zn1 S2 Y1 77.20(3) 4 . ?
Y1 S2 Y1 153.05(4) 2 . ?
Zn1 S2 Y1 77.21(8) . 6_554 ?
Zn1 S2 Y1 143.54(8) 4 6_554 ?
Y1 S2 Y1 97.57(4) 2 6_554 ?
Y1 S2 Y1 97.09(4) . 6_554 ?
Zn1 S2 Y1 138.96(8) . 6 ?
Zn1 S2 Y1 72.64(7) 4 6 ?
Y1 S2 Y1 90.89(4) 2 6 ?
Y1 S2 Y1 90.51(4) . 6 ?
Y1 S2 Y1 143.82(4) 6_554 6 ?
Si1 S3 Y1 91.65(5) . 1_556 ?
Si1 S3 Y1 89.06(5) . 2_666 ?
Y1 S3 Y1 109.94(5) 1_556 2_666 ?
Si1 S3 Y1 121.14(7) . 4_665 ?
Y1 S3 Y1 141.61(4) 1_556 4_665 ?
Y1 S3 Y1 91.42(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
Y1 S2 2.7280(11) 3 ?
Y1 S2 2.7484(11) . ?
Y1 S3 2.7755(13) 1_554 ?
Y1 S2 2.8178(15) 5 ?
Y1 S3 2.8713(13) 3_564 ?
Y1 S1 2.9329(10) . ?
Y1 S3 2.9565(12) 4_664 ?
Y1 S2 3.1147(15) 5_554 ?
Y1 Zn1 3.3486(15) 4 ?
Y1 Zn1 3.4183(17) . ?
Zn1 S2 2.537(2) 3 ?
Zn1 S2 2.537(2) 2 ?
Zn1 S2 2.537(2) . ?
Zn1 S2 2.617(2) 6_554 ?
Zn1 S2 2.617(2) 4_554 ?
Zn1 S2 2.617(2) 5_554 ?
Zn1 Zn1 2.8200(5) 4 ?
Zn1 Zn1 2.8200(6) 4_554 ?
Zn1 Y1 3.3486(15) 4_554 ?
Zn1 Y1 3.3486(15) 5_554 ?
Zn1 Y1 3.3486(15) 6_554 ?
Si1 S1 2.088(3) . ?
Si1 S3 2.1329(14) 2_665 ?
Si1 S3 2.1329(14) 3_565 ?
Si1 S3 2.1329(14) . ?
S1 Y1 2.9329(10) 3_565 ?
S1 Y1 2.9329(10) 2_665 ?
S2 Zn1 2.617(2) 4 ?
S2 Y1 2.7280(11) 2 ?
S2 Y1 2.8178(15) 6_554 ?
S2 Y1 3.1147(15) 6 ?
S3 Y1 2.7755(13) 1_556 ?
S3 Y1 2.8713(13) 2_666 ?
S3 Y1 2.9565(12) 4_665 ?
