#------------------------------------------------------------------------------
#$Date: 2018-09-09 20:15:51 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/35/7113572.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_7113572
loop_
_publ_author_name
'Ouyang, Xiang'
'Tsai, Tsung-Yen'
'Chen, Dong-Hwang'
'Huang, Qi-Jie'
'Cheng, Wu-Hsun'
'Clearfield, Abraham'
_publ_section_title
;
 Ab initio structure study from in-house powder diffraction of a novel
 ZnS(EN)0.5 structure with layered wurtzite ZnS fragment
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              886
_journal_page_last               887
_journal_paper_doi               10.1039/b212335p
_journal_year                    2003
_chemical_formula_moiety         'C H4 N S Zn'
_chemical_formula_structural     'C H4 N S Zn'
_chemical_formula_sum            'C H4 N S Zn'
_chemical_formula_weight         127.48
_chemical_name_common            'Ethylenediaminozinc(II) Sulfide'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2002-10-10T11:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2002-10-10T11:14  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.26305(32)
_cell_length_b                   6.39336(11)
_cell_length_c                   6.20451(10)
_cell_measurement_temperature    295
_cell_volume                     684.78(2)
_computing_data_collection       diffracplus(Bruker)
_computing_data_reduction        diffracplus
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_pd_block_id
2002-10-10T11:14|ZNSXB1SN|Xiang_Ouyang|Bruker_D8_Dis
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     platelet
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.98
_pd_meas_2theta_range_min        7.02
_pd_meas_number_of_points        4649
_pd_meas_scan_method             step
_pd_phase_name                   'Ethylenediaminozinc(II) Sulfide'
_pd_prep_pressure                autoclave
_pd_prep_temperature             453
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.93014
_pd_proc_2theta_range_min        6.97014
_pd_proc_info_datetime           2002-10-10T11:14:54
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  8 terms.
Cosine Fourier series
1:    50.2643     2:    37.3987     3:   -12.2601     4:    44.3798    
5:   -44.0430     6:    56.9079     7:   -38.5007     8:    31.2249    
;
_pd_proc_ls_peak_cutoff          0.00900
_pd_proc_ls_pref_orient_corr
;   
March-Dollase
AXIS  1 Ratio=     3.970 Frac     0.018  h= 1.000  k= 1.000  l= 0.000
AXIS  2 Ratio=     1.000 Frac     0.982  h= 1.000  k= 0.000  l= 0.000
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0090 times the 
peak Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0824
_pd_proc_ls_prof_wR_expected     0.0633
_pd_proc_ls_prof_wR_factor       0.1097
_pd_proc_number_of_points        4649
_pd_spec_mounting                ' side-loading packed powder'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.74
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04720
_refine_ls_shift/su_max          0.46
_refine_ls_shift/su_mean         0.03
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         8.632
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_observed          699
_cod_duplicate_entry             7104034
_cod_data_source_file            200433.txt
_cod_data_source_block           ZNSEN_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (33
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (23
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        684.78467
_cod_original_sg_symbol_Hall     'P b c a'
_cod_database_code               7113572
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
ZN Zn1 0.79567(7) 0.10000(19) 0.64981(27) 1.0 Uiso 0.02854(34) 8
S S2 0.81707(12) 0.05997(34) 1.01927(35) 1.0 Uiso 0.0297(10) 8
N N3 0.89288(21) -0.0563(8) 0.4971(8) 1.0 Uiso 0.0290(27) 8
C C4 0.96715(21) 0.0411(10) 0.5702(9) 1.0 Uiso 0.030(4) 8
H H31 0.88822 -0.05271 0.35496 1.0 Uiso 0.05 8
H H32 0.89332 -0.19425 0.53878 1.0 Uiso 0.05 8
H H41 0.97177 0.03631 0.7217 1.0 Uiso 0.05 8
H H42 0.96629 0.18844 0.52413 1.0 Uiso 0.05 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
ZN 8.0 -1.612 0.678 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000
58.7097 1.30410 International_Tables_Vol_C
S 8.0 0.319 0.557 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
N 8.0 0.029 0.018 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 8.0 0.017 0.009 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 32.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 K\a~1~ 1
1.544300 0.500 K\a~2~ 2
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 Zn1 S2 114.51(9) 1_555 3_554 n
S2 Zn1 S2 115.01(8) 1_555 4_654 n
S2 Zn1 N3 104.81(17) 1_555 1_555 n
S2 Zn1 S2 114.54(9) 3_554 4_654 n
S2 Zn1 N3 98.86(17) 3_554 1_555 n
S2 Zn1 N3 106.87(14) 4_654 1_555 n
Zn1 S2 Zn1 102.25(9) 1_555 3_555 n
Zn1 S2 Zn1 104.81(9) 1_555 4_655 n
Zn1 S2 Zn1 98.87(8) 3_555 4_655 n
Zn1 N3 C4 109.80(28) 1_555 1_555 n
Zn1 N3 H31 110.64(33) 1_555 1_555 n
Zn1 N3 H32 108.99(32) 1_555 1_555 n
C4 N3 H31 111.6(5) 1_555 1_555 n
C4 N3 H32 107.9(5) 1_555 1_555 n
H31 N3 H32 107.8(5) 1_555 1_555 n
N3 C4 C4 108.7(5) 1_555 -1_756 n
N3 C4 H41 111.1(5) 1_555 1_555 n
N3 C4 H42 107.3(5) 1_555 1_555 n
C4 C4 H41 119.7(6) -1_756 1_555 n
C4 C4 H42 100.1(6) -1_756 1_555 n
H41 C4 H42 108.7(5) 1_555 1_555 n
N3 H31 H32 36.86(33) 1_555 1_555 n
N3 H32 H31 35.33(31) 1_555 1_555 n
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
Zn1 S2 2.3359(22) 1_555 n
Zn1 S2 2.3491(22) 3_554 n
Zn1 S2 2.3430(22) 4_654 n
Zn1 N3 2.1707(35) 1_555 n
S2 Zn1 2.3359(22) 1_555 n
S2 Zn1 2.3491(22) 3_555 n
S2 Zn1 2.3430(22) 4_655 n
N3 Zn1 2.1707(35) 1_555 n
N3 C4 1.496(5) 1_555 n
N3 H31 0.886(5) 1_555 n
N3 H32 0.919(5) 1_555 n
N3 H41 2.037(5) 1_555 n
N3 H42 2.021(5) 1_555 n
C4 N3 1.496(5) 1_555 n
C4 C4 1.523(6) -1_756 n
C4 H31 2.000(5) 1_555 n
C4 H32 1.982(6) 1_555 n
C4 H41 0.944(5) 1_555 n
C4 H42 0.984(7) 1_555 n
C4 H42 1.954(5) -1_756 n
H31 N3 0.886(5) 1_555 n
H31 C4 2.000(5) 1_555 n
H31 H32 1.458560(20) 1_555 n
H32 N3 0.919(5) 1_555 n
H32 C4 1.982(6) 1_555 n
H32 H31 1.458560(20) 1_555 n
H41 N3 2.037(5) 1_555 n
H41 C4 0.944(5) 1_555 n
H41 H42 1.567670(20) 1_555 n
H42 N3 2.021(5) 1_555 n
H42 C4 0.984(7) 1_555 n
H42 C4 1.954(5) -1_756 n
H42 H41 1.567670(20) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
154.0 0.00649 116.47482 116.47427
159.0 0.00629 116.42676 116.42622
111.0 0.00901 116.37859 116.37804
145.0 0.00690 116.33031 116.32977
145.0 0.00690 116.28193 116.28139
130.0 0.00769 116.23344 116.23290
185.0 0.00541 116.18486 116.18432
117.0 0.00855 116.13615 116.13560
147.0 0.00680 116.08736 116.08681
163.0 0.00613 116.03845 116.03790
136.0 0.00735 115.98944 115.98890
141.0 0.00709 115.94032 115.93977
144.0 0.00694 115.89110 115.89053
145.0 0.00690 115.84177 115.84122
160.0 0.00625 115.79234 115.79178
156.0 0.00641 115.74281 115.74225
133.0 0.00752 115.69318 115.69262
129.0 0.00775 115.64344 115.64288
138.0 0.00725 115.59361 115.59303
150.0 0.00667 115.54366 115.54310
147.0 0.00680 115.49362 115.49306
154.0 0.00649 115.44346 115.44290
129.0 0.00775 115.39322 115.39265
147.0 0.00680 115.34286 115.34229
132.0 0.00758 115.29241 115.29185
115.0 0.00870 115.24187 115.24129
154.0 0.00649 115.19122 115.19063
136.0 0.00735 115.14046 115.13988
136.0 0.00735 115.08960 115.08902
163.0 0.00613 115.03865 115.03806
163.0 0.00613 114.98759 114.98700
132.0 0.00758 114.93645 114.93586
129.0 0.00775 114.88520 114.88459
121.0 0.00826 114.83384 114.83325
150.0 0.00667 114.78239 114.78178
127.0 0.00787 114.73085 114.73025
141.0 0.00709 114.67921 114.67860
132.0 0.00758 114.62745 114.62685
109.0 0.00917 114.57560 114.57500
147.0 0.00680 114.52367 114.52306
127.0 0.00787 114.47163 114.47103
138.0 0.00725 114.41949 114.41889
118.0 0.00847 114.36729 114.36666
148.0 0.00676 114.31495 114.31433
148.0 0.00676 114.26253 114.26190
144.0 0.00694 114.21001 114.20940
129.0 0.00775 114.15739 114.15677
133.0 0.00752 114.10469 114.10406
136.0 0.00735 114.05188 114.05125
115.0 0.00870 113.99898 113.99835
118.0 0.00847 113.94598 113.94537
127.0 0.00787 113.89289 113.89227
124.0 0.00806 113.83973 113.83910
136.0 0.00735 113.78645 113.78581
130.0 0.00769 113.73309 113.73244
150.0 0.00667 113.67962 113.67899
136.0 0.00735 113.62605 113.62542
139.0 0.00719 113.57243 113.57177
126.0 0.00794 113.51868 113.51804
136.0 0.00735 113.46486 113.46421
135.0 0.00741 113.41093 113.41028
124.0 0.00806 113.35693 113.35626
102.0 0.00980 113.30280 113.30215
153.0 0.00654 113.24862 113.24796
142.0 0.00704 113.19433 113.19367
103.0 0.00971 113.13995 113.13929
135.0 0.00741 113.08548 113.08483
148.0 0.00676 113.03094 113.03027
170.0 0.00588 112.97628 112.97562
118.0 0.00847 112.92155 112.92088
118.0 0.00847 112.86671 112.86604
109.0 0.00917 112.81181 112.81113
139.0 0.00719 112.75681 112.75614
126.0 0.00794 112.70171 112.70103
115.0 0.00870 112.64653 112.64585
114.0 0.00877 112.59126 112.59059
135.0 0.00741 112.53591 112.53522
115.0 0.00870 112.48048 112.47978
109.0 0.00917 112.42493 112.42426
141.0 0.00709 112.36933 112.36864
141.0 0.00709 112.31363 112.31295
142.0 0.00704 112.25785 112.25716
127.0 0.00787 112.20197 112.20128
157.0 0.00637 112.14601 112.14531
118.0 0.00847 112.08997 112.08927
133.0 0.00752 112.03384 112.03315
141.0 0.00709 111.97762 111.97692
130.0 0.00769 111.92133 111.92063
139.0 0.00719 111.86495 111.86425
102.0 0.00980 111.80849 111.80779
136.0 0.00735 111.75193 111.75123
117.0 0.00855 111.69530 111.69460
139.0 0.00719 111.63860 111.63788
136.0 0.00735 111.58180 111.58109
141.0 0.00709 111.52492 111.52420
129.0 0.00775 111.46796 111.46724
114.0 0.00877 111.41092 111.41019
130.0 0.00769 111.35378 111.35307
157.0 0.00637 111.29658 111.29586
115.0 0.00870 111.23930 111.23857
127.0 0.00787 111.18192 111.18119
148.0 0.00676 111.12448 111.12375
114.0 0.00877 111.06696 111.06622
141.0 0.00709 111.00935 111.00861
109.0 0.00917 110.95166 110.95092
117.0 0.00855 110.89389 110.89315
135.0 0.00741 110.83604 110.83530
145.0 0.00690 110.77811 110.77737
117.0 0.00855 110.72011 110.71938
142.0 0.00704 110.66204 110.66129
129.0 0.00775 110.60388 110.60312
151.0 0.00662 110.54564 110.54489
129.0 0.00775 110.48733 110.48657
141.0 0.00709 110.42894 110.42819
175.0 0.00571 110.37048 110.36971
136.0 0.00735 110.31193 110.31116
147.0 0.00680 110.25332 110.25256
123.0 0.00813 110.19460 110.19385
148.0 0.00676 110.13584 110.13508
142.0 0.00704 110.07700 110.07622
106.0 0.00943 110.01807 110.01730
138.0 0.00725 109.95909 109.95831
129.0 0.00775 109.90001 109.89924
145.0 0.00690 109.84086 109.84010
156.0 0.00641 109.78164 109.78087
148.0 0.00676 109.72236 109.72158
135.0 0.00741 109.66299 109.66222
157.0 0.00637 109.60356 109.60278
170.0 0.00588 109.54405 109.54327
160.0 0.00625 109.48447 109.48368
170.0 0.00588 109.42482 109.42403
148.0 0.00676 109.36509 109.36430
147.0 0.00680 109.30530 109.30450
151.0 0.00662 109.24544 109.24463
199.0 0.00503 109.18550 109.18468
161.0 0.00621 109.12550 109.12469
176.0 0.00568 109.06541 109.06460
156.0 0.00641 109.00526 109.00445
164.0 0.00610 108.94504 108.94423
169.0 0.00592 108.88475 108.88393
179.0 0.00559 108.82439 108.82357
217.0 0.00461 108.76398 108.76315
181.0 0.00552 108.70348 108.70266
221.0 0.00452 108.64291 108.64209
254.0 0.00394 108.58228 245.64250
233.0 0.00429 108.52159 260.31088
269.0 0.00372 108.46084 350.95380
301.0 0.003322 108.39999 379.40366
398.0 0.002513 108.33909 413.15015
437.0 0.002288 108.27814 453.57773
529.0 0.001890 108.21711 502.54922
644.0 0.001553 108.15600 562.61572
761.0 0.001314 108.09486 637.34766
895.0 0.001117 108.03362 731.90863
1125.0 0.000889 107.97233 854.32373
1367.0 0.000732 107.91097 1019.23096
1989.0 0.000503 107.84956 1260.07825
2615.0 0.000382 107.78807 1663.68835
3594.0 0.0002782 107.72652 2442.90723
4992.0 0.0002003 107.66491 4026.22412
7663.0 0.0001305 107.60324 7045.51709
11221.0 0.0000891 107.54150 12035.28027
16630.0 0.0000601 107.47971 18792.13086
22719.0 0.0000440 107.41784 25585.17578
27750.0 0.0000360 107.35593 29056.22266
29353.0 0.00003407 107.29395 27019.18359
23485.0 0.0000426 107.23190 20942.59570
14572.0 0.0000686 107.16978 14002.68848
7443.0 0.0001344 107.10762 8435.50391
3894.0 0.0002568 107.04539 4846.92676
2341.0 0.000427 106.98310 2869.91650
1607.0 0.000622 106.92078 1875.87219
1345.0 0.000743 106.85836 1372.55774
1052.0 0.000951 106.79589 1087.84558
880.0 0.001136 106.73337 901.75085
663.0 0.001508 106.67079 767.04651
526.0 0.001901 106.60815 664.23578
439.0 0.002278 106.54544 583.53986
365.0 0.002740 106.48270 519.00421
360.0 0.002778 106.41989 466.60587
283.0 0.00353 106.35703 423.50018
256.0 0.00391 106.29411 387.62497
234.0 0.00427 106.23112 357.45630
214.0 0.00467 106.16807 187.98682
195.0 0.00513 106.10497 106.10406
188.0 0.00532 106.04182 106.04092
182.0 0.00549 105.97865 105.97771
203.0 0.00493 105.91537 105.91444
180.0 0.00556 105.85207 105.85114
155.0 0.00645 105.78869 105.78777
154.0 0.00649 105.72529 105.72435
163.0 0.00613 105.66180 105.66087
152.0 0.00658 105.59827 105.59734
142.0 0.00704 105.53469 105.53376
153.0 0.00654 105.47106 105.47012
133.0 0.00752 105.40738 105.40644
150.0 0.00667 105.34364 105.34271
176.0 0.00568 105.27985 105.27892
152.0 0.00658 105.21602 105.21507
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