# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnS
_database_code_depnum_ccdc_archive 'CCDC 1440827'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Zinc sulfide'
_chemical_name_common            'Zinc sulfide'
_chemical_formula_moiety         'S Zn'
_chemical_formula_sum            'S Zn'
_chemical_properties_physical    semiconductor
_chemical_formula_analytical     ?
_chemical_formula_iupac          ZnS
_chemical_formula_weight         97.474
_chemical_melting_point          ?
_exptl_crystal_colour            white

_diffrn_ambient_temperature      295
_chemical_formula_structural     'Zn S'
_chemical_name_mineral           Wurtzite

loop_
_atom_type_symbol
_atom_type_scat_source
Zn2+
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
S2-
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_int_tables_number      186
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  'P 6c -2c'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
y,x,z+1/2
-y,x-y,z
-x+y,y,z
-x,-y,z+1/2
-x,-x+y,z+1/2
x-y,-y,z+1/2
y,-x+y,z+1/2
-x+y,-x,z
-y,-x,z
x,x-y,z

_cell_length_a                   3.83730
_cell_length_b                   3.83730
_cell_length_c                   6.09140
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_volume                     77.68070
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             92

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                ?
_pd_spec_mount_mode              ?
_pd_spec_shape                   ?
_pd_char_particle_morphology     Nanowires
_pd_char_colour                  white
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA


_exptl_special_details           
; ?
;
_pd_instr_location               
; ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.378377
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_diffrn_source_target            ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Huber 8 axis motorized goniometric stage'
_diffrn_detector                 'MAR 345'
_diffrn_detector_type            ?

_pd_meas_scan_method             ?
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        3441
_pd_meas_2theta_range_min        0.11015
_pd_meas_2theta_range_max        39.97970
_pd_meas_2theta_range_inc        0.011590

#=============================================================================

# 8. REFINEMENT DATA


_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        8.2427
_pd_proc_ls_prof_wR_factor       12.5841
_pd_proc_ls_prof_wR_expected     17.5442

_refine_special_details          
; ?
;

_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_gt          52.4
_refine_ls_R_factor_all          44.1
_refine_ls_wR_factor_ref         0.0228
_refine_ls_number_parameters     30
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.1
_refine_ls_shift/su_mean         0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_pd_block_diffractogram_id       ?

_pd_proc_info_data_reduction     ?

_pd_proc_ls_special_details      
; ?
;

_pd_proc_ls_prof_chi2            0.5145
_pd_proc_ls_prof_echi2           0.4428
_refine_ls_goodness_of_fit_all   1.67


_refine_ls_R_I_factor            36.5246
_refine_ls_number_reflns         155


_pd_proc_2theta_range_min        0.0859
_pd_proc_2theta_range_max        39.9555
_pd_proc_2theta_range_inc        0.011590
_pd_proc_wavelength              0.378377

_pd_proc_info_excluded_regions   ?
_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Zn2+ 0.33333 0.66667 0.00000 0.00776 1.00000 Uiso Zn
S2- 0.33333 0.66667 0.40278 0.00857 1.0000 Uiso S

#=============================================================================
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn2+ S2- 2.453
Zn2+ S2- 2.293
Zn2+ Zn2+ 3.8373
S2- S2- 3.83730

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Zn2+ Zn2+ Zn2+ 120.00000 ?
S2- Zn2+ Zn2+ 90 ?
Zn2+ S2- Zn2+ 122.5940 ?
Zn2+ S2- Zn2+ 93.71138 ?
S2- S2- Zn2+ 90.00001 ?
Zn2+ S2- S2- 90.36774 ?

#=============================================================================

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnCoS
_database_code_depnum_ccdc_archive 'CCDC 1445013'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
0.26000 0.93800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
co 12.28410 4.27910 7.34090 0.27840 4.00340 13.53590 2.34880 71.16920 1.01180
0.25600 0.63000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.06800 0.07600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_space_group_name_Hall  'P 6c -2c'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x-y,x,z+1/2
y,x,z+1/2
-y,x-y,z
-x+y,y,z
-x,-y,z+1/2
-x,-x+y,z+1/2
x-y,-y,z+1/2
y,-x+y,z+1/2
-x+y,-x,z
-y,-x,z
x,x-y,z

_cell_length_a                   3.82084
_cell_length_b                   3.82084
_cell_length_c                   6.25148
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_volume                     79.03712
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   ?
_diffrn_radiation_type           X-ray
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3441
_pd_meas_2theta_range_min        0.11015
_pd_meas_2theta_range_max        39.97970
_pd_meas_2theta_range_inc        0.011590

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        11.3559
_pd_proc_ls_prof_wR_factor       16.8837
_pd_proc_ls_prof_wR_expected     14.9473

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       33.8862
_pd_proc_ls_prof_cwR_factor      31.0703
_pd_proc_ls_prof_cwR_expected    27.5067

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.2759
_pd_proc_ls_prof_echi2           1.2740

#  Items related to LS refinement

_refine_ls_R_I_factor            24.9623
_refine_ls_number_reflns         151
_refine_ls_number_parameters     2
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.0989
_pd_proc_2theta_range_max        39.9684
_pd_proc_2theta_range_inc        0.011590
_pd_proc_wavelength              0.378377

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Zn1 0.33333 0.66667 -0.01744 0.00163 0.94410 Uiso ZN
Co2 0.33333 0.66667 -0.01744 0.01011 0.05590 Uiso CO
S3 0.33333 0.66667 0.38591 0.01303 1.000000 Uiso S

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnS
_database_code_depnum_ccdc_archive 'CCDC 1445014'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'Co0.04 S Zn0.96'
_chemical_formula_sum            'Co0.04 S Zn0.96'
_chemical_properties_physical    semiconductor
_chemical_formula_structural     CoZnS
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_weight         96.9559
_chemical_melting_point          ?
_exptl_crystal_colour            Gray

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_int_tables_number      186
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  'P 6c -2c'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
y,x,z+1/2
-y,x-y,z
-x+y,y,z
-x,-y,z+1/2
-x,-x+y,z+1/2
x-y,-y,z+1/2
y,-x+y,z+1/2
-x+y,-x,z
-y,-x,z
x,x-y,z

_cell_length_a                   3.85870
_cell_length_b                   3.85870
_cell_length_c                   6.05664
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_volume                     78.10030
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                ?
_pd_spec_mount_mode              ?
_pd_spec_shape                   ?
_pd_char_particle_morphology     Nanowires
_pd_char_colour                  gray
_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA


_exptl_special_details           
; ?
;
_pd_instr_location               
; ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.378377
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_diffrn_source_target            ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Huber 8 axis motorized goniometric stage'
_diffrn_detector                 'MAR 345'
_diffrn_detector_type            ?
_diffrn_ambient_temperature      295

_pd_meas_scan_method             ?
_pd_meas_special_details         
; ?
;
_pd_meas_number_of_points        2903
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        38.60000
_pd_meas_2theta_range_inc        0.011582

#=============================================================================

# 8. REFINEMENT DATA
_refine_special_details          
; ?
;

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        11.6639
_pd_proc_ls_prof_wR_factor       17.0517
_pd_proc_ls_prof_wR_expected     15.0062

_pd_proc_ls_prof_cR_factor       18.0499
_pd_proc_ls_prof_cwR_factor      25.1047
_pd_proc_ls_prof_cwR_expected    22.0932

_pd_proc_ls_prof_chi2            1.2912
_pd_proc_ls_prof_echi2           1.2999
_refine_ls_goodness_of_fit_all   1.29



_pd_proc_ls_special_details      
; ?
;


_refine_ls_R_I_factor            7.7597
_refine_ls_number_reflns         13.2
_refine_ls_number_parameters     5
_refine_ls_number_restraints     0


_pd_proc_2theta_range_min        4.9729
_pd_proc_2theta_range_max        38.5729
_pd_proc_2theta_range_inc        0.011582
_pd_proc_wavelength              0.378377

_pd_proc_info_excluded_regions   ?
_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_type_symbol
_atom_type_scat_source
Zn
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
S
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Co
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Zn 0.3330 0.6670 0.0000 0.00449 0.9600 Uiso
Co 0.3330 0.6670 0.0000 0.00024 0.0400 Uiso
S 0.3330 0.6670 0.3973 0.00100 1.00000 Uiso
#=============================================================================
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn S 2.32022 ?
Zn S 4.53405 ?
Zn Zn 3.85870 ?
Zn Co 3.76017 ?
Co S 4.53569 ?
Co Co 3.85677 ?
S Co 2.32022 ?
S S 3.85870 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Zn Zn Zn 120.00000 ?
S Zn Zn 90.0000 ?
Zn S Zn 118.4952 ?
Zn S Zn 90.71138 ?
S S Zn 90.18749 ?
Zn S2 S 90.00076 ?
Zn S Zn 1200.5940 ?
Zn S Zn 92.71138 ?
S S Zn 118.98096 ?
Zn S S 90.26774 ?
Zn Zn Co 120.19497 ?
Co Zn Co 120.00000 ?
Co Zn Co 89.97972 ?
Zn Co S 90.01475 ?
Co Co S 119.20757 ?
Co Co S 89.89999 ?
Zn Zn Co 90.00018 ?

#=============================================================================

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnS
_database_code_depnum_ccdc_archive 'CCDC 1445015'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

_chemical_name_systematic        
'Zinc nitrate, Cobalt nitrate, ethylenediamine, Thiourea.'
_chemical_formula_moiety         'Co0.08 S1 Zn0.92'
_chemical_formula_sum            'Co0.08 S1 Zn0.92'
_chemical_properties_physical    semiconductor

_chemical_formula_structural     'Co0.08 S1 Zn0.92'
_chemical_formula_iupac          'zinc cobalt sulfide'
_chemical_formula_weight         96


#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_int_tables_number      186
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  'P 6c -2c'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
y,x,z+1/2
-y,x-y,z
-x+y,y,z
-x,-y,z+1/2
-x,-x+y,z+1/2
x-y,-y,z+1/2
y,-x+y,z+1/2
-x+y,-x,z
-y,-x,z
x,x-y,z

_cell_length_a                   3.82460
_cell_length_b                   3.82460
_cell_length_c                   6.10720
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_volume                     77.3684
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_exptl_crystal_density_diffrn    4.021
_cell_special_details            
; ?
;

#=============================================================================

# 7. EXPERIMENTAL DATA


_exptl_special_details           
; ?
;
_pd_instr_location               
; ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.378377
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_diffrn_source_target            ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Huber 8 axis motorized goniometric stage'
_diffrn_detector                 'MAR 345'
_diffrn_detector_type            ?
_exptl_crystal_colour            Gray
_diffrn_ambient_temperature      295

_pd_meas_scan_method             ?
_pd_meas_special_details         
; ?
;

_pd_meas_number_of_points        3441
_pd_meas_2theta_range_min        0.11015
_pd_meas_2theta_range_max        39.97970
_pd_meas_2theta_range_inc        0.011590

#=============================================================================

# 8. REFINEMENT DATA


_pd_proc_ls_prof_R_factor        10.5762
_pd_proc_ls_prof_wR_factor       15.4942
_pd_proc_ls_prof_wR_expected     18.3584


_pd_proc_ls_prof_cR_factor       25.3799
_pd_proc_ls_prof_cwR_factor      30.4725
_pd_proc_ls_prof_cwR_expected    36.1054

_pd_proc_ls_prof_chi2            0.7123
_pd_proc_ls_prof_echi2           0.6672
_refine_ls_goodness_of_fit_all   0.712

_refine_ls_R_factor_gt           0.03
_refine_ls_wR_factor_gt          0.035
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_ref         ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.01106
_refine_ls_shift/su_mean         0.0051
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_R_I_factor            9.9810
_refine_ls_number_reflns         136
_refine_ls_number_parameters     2
_refine_ls_number_restraints     0

_pd_proc_2theta_range_min        0.0850
_pd_proc_2theta_range_max        39.9546
_pd_proc_2theta_range_inc        0.011590
_pd_proc_wavelength              0.378377

_pd_block_diffractogram_id       ?

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_type_symbol
_atom_type_scat_source
Zn
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
S
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Co
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Zn 0.33333 0.66667 0.00000 0.00429 0.92937 Uiso
Co 0.33333 0.66667 0.00000 0.00029 0.08079 Uiso
S 0.33333 0.66667 0.40269 0.01242 0.96900 Uiso

#=============================================================================
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn S 2.286 ?
Zn S 4.547 ?
Zn Zn 3.824 ?
Zn Co 3.768 ?
Co S 4.547 ?
Co Co 3.820 ?
S Co 3.647 ?
S S 3.768 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Zn Zn Zn 120.00000 ?
S Zn Zn 89.99999 ?
Zn S Zn 113.4952 ?
Zn S Zn 93.71138 ?
S S Zn 90.14749 ?
Zn S S 90.00046 ?
Zn S Zn 122.5940 ?
Zn S Zn 93.71138 ?
S S Zn 119.68096 ?
Zn S S 90.36774 ?
Zn Zn Co 120.49497 ?
Co Zn Co 120.00000 ?
Co Zn Co 89.99972 ?
Zn Co S 90.1475 ?
Co Co S 118.20757 ?
Co Co S 89.99999 ?
Zn Zn Co 90.00028 ?

#=============================================================================


