# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ambient
_database_code_depnum_ccdc_archive 'CCDC 2080534'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           CRYSTALS_ver_14.61_build_6999


_cell_length_a                   9.43880(2)
_cell_length_b                   3.710000(14)
_cell_length_c                   15.05490(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.552(3)
_cell_angle_gamma                90
_cell_volume                     510.279(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.11 Fooo =    324.00 Mu =     13.15 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.11 FOOO =    324.00 Mu =     13.15 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    4452
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    295

_exptl_crystal_description       block
_exptl_crystal_colour            blue/black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    1.315

# Sheldrick geometric approximatio 0.88 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      295
_diffrn_reflns_number            4849
_diffrn_reflns_av_unetI/netI     0.029
_reflns_number_total             1061
_diffrn_reflns_av_R_equivalents  0.022
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1061 
# Theoretical number of reflections is about 2120 


_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         26.518
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        26.518
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.48
_oxford_diffrn_Wilson_scale      0.80

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.55


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     80
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1061
_oxford_refine_ls_R_factor_ref   0.0266
_refine_ls_wR_factor_ref         0.0666
_refine_ls_goodness_of_fit_ref   0.9909
_refine_ls_shift/su_max          0.0008446
_refine_ls_shift/su_mean         0.0000560


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1061
_refine_ls_R_factor_all          0.0266
_refine_ls_wR_factor_all         0.0666

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1031
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_gt          0.0660


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 0.59P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.43372(5) 0.31803(17) 0.33943(3) 0.0385 1.0000 Uani . . . . . .
N2 N 0.31480(19) 0.1804(5) 0.24474(12) 0.0392 1.0000 Uani . . . . . .
S3 S 0.15260(5) 0.04665(16) 0.25553(3) 0.0362 1.0000 Uani . . . . . .
C4 C 0.18238(19) 0.1140(5) 0.37290(12) 0.0264 1.0000 Uani . . . . . .
C5 C 0.32497(19) 0.2516(5) 0.41515(12) 0.0281 1.0000 Uani . . . . . .
N6 N 0.34867(17) 0.3052(5) 0.50411(11) 0.0343 1.0000 Uani . . . . . .
S7 S 0.19752(5) 0.18352(15) 0.53186(3) 0.0333 1.0000 Uani . . . . . .
N8 N 0.09882(17) 0.0631(5) 0.42961(10) 0.0322 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.181(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.6579(19) yes
S1 . C5 . 1.7326(18) yes
N2 . S3 . 1.6558(18) yes
S3 . C4 . 1.7361(18) yes
C4 . C5 . 1.431(2) yes
C4 . N8 . 1.313(2) yes
C5 . N6 . 1.316(2) yes
N6 . S7 . 1.6472(16) yes
S7 . N8 . 1.6482(16) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.87(9) yes
S1 . N2 . S3 . 116.80(10) yes
N2 . S3 . C4 . 98.02(8) yes
S3 . C4 . C5 . 113.42(13) yes
S3 . C4 . N8 . 132.13(14) yes
C5 . C4 . N8 . 114.44(16) yes
C4 . C5 . S1 . 113.89(13) yes
C4 . C5 . N6 . 114.00(15) yes
S1 . C5 . N6 . 132.11(14) yes
C5 . N6 . S7 . 106.27(13) yes
N6 . S7 . N8 . 99.19(8) yes
C4 . N8 . S7 . 106.10(12) yes


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_211GPa
_database_code_depnum_ccdc_archive 'CCDC 2080539'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.280(10)
_cell_length_b                   3.3957(3)
_cell_length_c                   14.640(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.34(5)
_cell_angle_gamma                90
_cell_volume                     446.9(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.41 Fooo =    324.00 Mu =      5.05 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.41 FOOO =    324.00 Mu =      5.05 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    888
_cell_measurement_theta_min      4
_cell_measurement_theta_max      19
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.505

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2110000
_diffrn_reflns_number            1902
_diffrn_reflns_av_unetI/netI     0.029
_reflns_number_total             374
_diffrn_reflns_av_R_equivalents  0.019
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 374 
# Theoretical number of reflections is about 2200 


_diffrn_reflns_theta_min         3.850
_diffrn_reflns_theta_max         18.845
_diffrn_measured_fraction_theta_max 0.337

_diffrn_reflns_theta_full        14.322
_diffrn_measured_fraction_theta_full 0.344


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -6
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.31


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         374
_oxford_refine_ls_R_factor_ref   0.0490
_refine_ls_wR_factor_ref         0.1103
_refine_ls_goodness_of_fit_ref   1.0345
_refine_ls_shift/su_max          0.0003774
_refine_ls_shift/su_mean         0.0000218


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        374
_refine_ls_R_factor_all          0.0490
_refine_ls_wR_factor_all         0.1103

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                303
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.1041


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 2.64P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4397(4) 0.2975(5) 0.33830(13) 0.0392 1.0000 Uani D U . . . .
N2 N 0.3143(8) 0.1837(13) 0.2402(3) 0.0400 1.0000 Uani D U . . . .
S3 S 0.1459(4) 0.0681(4) 0.25003(11) 0.0346 1.0000 Uani D U . . . .
C4 C 0.1781(8) 0.1246(13) 0.3714(3) 0.0296 1.0000 Uani D U . . . .
C5 C 0.3267(7) 0.2417(13) 0.4158(3) 0.0268 1.0000 Uani D U . . . .
N6 N 0.3512(8) 0.2941(12) 0.5075(3) 0.0312 1.0000 Uani D U . . . .
S7 S 0.1943(4) 0.1825(4) 0.53573(11) 0.0304 1.0000 Uani D U . . . .
N8 N 0.0918(8) 0.0728(13) 0.4296(3) 0.0308 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.761(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.655(6) yes
S1 . C5 . 1.735(5) yes
N2 . S3 . 1.653(7) yes
S3 . C4 . 1.738(4) yes
C4 . C5 . 1.427(7) yes
C4 . N8 . 1.318(6) yes
C5 . N6 . 1.318(5) yes
N6 . S7 . 1.653(7) yes
S7 . N8 . 1.651(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.7(3) yes
S1 . N2 . S3 . 117.1(3) yes
N2 . S3 . C4 . 97.8(3) yes
S3 . C4 . C5 . 113.5(4) yes
S3 . C4 . N8 . 131.9(4) yes
C5 . C4 . N8 . 114.6(4) yes
C4 . C5 . S1 . 113.9(3) yes
C4 . C5 . N6 . 113.9(4) yes
S1 . C5 . N6 . 132.2(4) yes
C5 . N6 . S7 . 106.5(4) yes
N6 . S7 . N8 . 98.9(3) yes
C4 . N8 . S7 . 106.1(4) yes


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_291GPa
_database_code_depnum_ccdc_archive 'CCDC 2080541'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.191(12)
_cell_length_b                   3.3508(4)
_cell_length_c                   14.562(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.44(6)
_cell_angle_gamma                90
_cell_volume                     434.3(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.48 Fooo =    324.00 Mu =      5.20 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.48 FOOO =    324.00 Mu =      5.20 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    865
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.481
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.520

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2910000
_diffrn_reflns_number            2098
_diffrn_reflns_av_unetI/netI     0.058
_reflns_number_total             411
_diffrn_reflns_av_R_equivalents  0.040
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 411 
# Theoretical number of reflections is about 2660 


_diffrn_reflns_theta_min         3.870
_diffrn_reflns_theta_max         20.329
_diffrn_measured_fraction_theta_max 0.309

_diffrn_reflns_theta_full        15.857
_diffrn_measured_fraction_theta_full 0.341


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -6
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.48
_refine_diff_density_max         0.53


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         403
_oxford_refine_ls_R_factor_ref   0.0754
_refine_ls_wR_factor_ref         0.1772
_refine_ls_goodness_of_fit_ref   0.9887
_refine_ls_shift/su_max          0.0003129
_refine_ls_shift/su_mean         0.0000268


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        411
_refine_ls_R_factor_all          0.0930
_refine_ls_wR_factor_all         0.2935

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                305
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_gt          0.2252


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.15P)² + 0.25P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4418(5) 0.2956(5) 0.33843(12) 0.0378 1.0000 Uani D U . . . .
N2 N 0.3149(8) 0.1856(13) 0.2401(3) 0.0366 1.0000 Uani D U . . . .
S3 S 0.1446(4) 0.0651(4) 0.24927(9) 0.0328 1.0000 Uani D U . . . .
C4 C 0.1778(8) 0.1243(13) 0.3715(3) 0.0264 1.0000 Uani D U . . . .
C5 C 0.3279(8) 0.2443(13) 0.4160(3) 0.0282 1.0000 Uani D U . . . .
N6 N 0.3532(8) 0.2963(12) 0.5087(3) 0.0293 1.0000 Uani D U . . . .
S7 S 0.1945(4) 0.1835(4) 0.53681(11) 0.0289 1.0000 Uani D U . . . .
N8 N 0.0908(8) 0.0747(12) 0.4300(3) 0.0278 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.802(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.647(6) yes
S1 . C5 . 1.729(5) yes
N2 . S3 . 1.654(7) yes
S3 . C4 . 1.740(4) yes
C4 . C5 . 1.428(7) yes
C4 . N8 . 1.317(6) yes
C5 . N6 . 1.323(5) yes
N6 . S7 . 1.654(7) yes
S7 . N8 . 1.649(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.6(3) yes
S1 . N2 . S3 . 117.6(3) yes
N2 . S3 . C4 . 97.3(3) yes
S3 . C4 . C5 . 113.5(4) yes
S3 . C4 . N8 . 131.9(4) yes
C5 . C4 . N8 . 114.5(4) yes
C4 . C5 . S1 . 113.9(3) yes
C4 . C5 . N6 . 113.9(4) yes
S1 . C5 . N6 . 132.2(5) yes
C5 . N6 . S7 . 106.3(4) yes
N6 . S7 . N8 . 98.9(3) yes
C4 . N8 . S7 . 106.3(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 2 8 x .
-3 1 4 x .
-6 2 14 x .
3 3 4 x .
2 2 12 x .
3 4 5 x .
-6 3 11 x .
3 3 6 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_130GPa
_database_code_depnum_ccdc_archive 'CCDC 2080537'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.327(10)
_cell_length_b                   3.4620(3)
_cell_length_c                   14.734(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.37(5)
_cell_angle_gamma                90
_cell_volume                     460.9(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.34 Fooo =    324.00 Mu =      4.90 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.34 FOOO =    324.00 Mu =      4.90 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    990
_cell_measurement_theta_min      4
_cell_measurement_theta_max      22
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.490

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1300000
_diffrn_reflns_number            2294
_diffrn_reflns_av_unetI/netI     0.036
_reflns_number_total             454
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 454 
# Theoretical number of reflections is about 3811 


_diffrn_reflns_theta_min         3.825
_diffrn_reflns_theta_max         22.580
_diffrn_measured_fraction_theta_max 0.237

_diffrn_reflns_theta_full        16.935
_diffrn_measured_fraction_theta_full 0.272


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -7
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.26
_refine_diff_density_max         0.25


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         445
_oxford_refine_ls_R_factor_ref   0.0398
_refine_ls_wR_factor_ref         0.0938
_refine_ls_goodness_of_fit_ref   1.0109
_refine_ls_shift/su_max          0.0002357
_refine_ls_shift/su_mean         0.0000129


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        454
_refine_ls_R_factor_all          0.0534
_refine_ls_wR_factor_all         0.1951

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                373
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_gt          0.1669


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.84P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4380(3) 0.3013(3) 0.33852(8) 0.0349 1.0000 Uani D U . . . .
N2 N 0.3138(7) 0.1836(9) 0.2410(2) 0.0361 1.0000 Uani D U . . . .
S3 S 0.1471(3) 0.0624(3) 0.25114(7) 0.0322 1.0000 Uani D U . . . .
C4 C 0.1797(6) 0.1216(8) 0.3714(2) 0.0230 1.0000 Uani D U . . . .
C5 C 0.3260(6) 0.2437(8) 0.4153(2) 0.0237 1.0000 Uani D U . . . .
N6 N 0.3512(7) 0.2960(8) 0.5070(2) 0.0263 1.0000 Uani D U . . . .
S7 S 0.1956(2) 0.1825(2) 0.53496(7) 0.0251 1.0000 Uani D U . . . .
N8 N 0.0943(6) 0.0710(8) 0.4296(2) 0.0255 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.751(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.658(5) yes
S1 . C5 . 1.732(4) yes
N2 . S3 . 1.653(6) yes
S3 . C4 . 1.734(3) yes
C4 . C5 . 1.421(6) yes
C4 . N8 . 1.319(5) yes
C5 . N6 . 1.324(4) yes
N6 . S7 . 1.652(6) yes
S7 . N8 . 1.650(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.6(3) yes
S1 . N2 . S3 . 117.10(19) yes
N2 . S3 . C4 . 97.6(2) yes
S3 . C4 . C5 . 113.9(3) yes
S3 . C4 . N8 . 131.9(4) yes
C5 . C4 . N8 . 114.2(3) yes
C4 . C5 . S1 . 113.8(3) yes
C4 . C5 . N6 . 114.4(4) yes
S1 . C5 . N6 . 131.9(4) yes
C5 . N6 . S7 . 106.1(4) yes
N6 . S7 . N8 . 98.9(2) yes
C4 . N8 . S7 . 106.5(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-6 3 10 x .
2 3 15 x .
-5 1 10 x .
2 2 12 x .
-6 4 9 x .
3 3 6 x .
-5 3 5 x .
-6 1 13 x .
-6 3 11 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_094GPa
_database_code_depnum_ccdc_archive 'CCDC 2080536'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.348(13)
_cell_length_b                   3.5161(4)
_cell_length_c                   14.834(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.56(7)
_cell_angle_gamma                90
_cell_volume                     471.9(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.28 Fooo =    324.00 Mu =      4.79 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.28 FOOO =    324.00 Mu =      4.79 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    947
_cell_measurement_theta_min      4
_cell_measurement_theta_max      22
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.479

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         940000
_diffrn_reflns_number            2133
_diffrn_reflns_av_unetI/netI     0.056
_reflns_number_total             502
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 502 
# Theoretical number of reflections is about 3858 


_diffrn_reflns_theta_min         3.798
_diffrn_reflns_theta_max         22.491
_diffrn_measured_fraction_theta_max 0.259

_diffrn_reflns_theta_full        16.868
_diffrn_measured_fraction_theta_full 0.290


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -7
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      0.02

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.62
_refine_diff_density_max         0.60


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         502
_oxford_refine_ls_R_factor_ref   0.0781
_refine_ls_wR_factor_ref         0.2023
_refine_ls_goodness_of_fit_ref   1.0951
_refine_ls_shift/su_max          0.0001505
_refine_ls_shift/su_mean         0.0000168


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        502
_refine_ls_R_factor_all          0.0781
_refine_ls_wR_factor_all         0.2023

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                422
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_gt          0.1853


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.14P)² + 0.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4373(4) 0.3060(4) 0.33878(12) 0.0379 1.0000 Uani D U . . . .
N2 N 0.3139(8) 0.1820(12) 0.2417(3) 0.0372 1.0000 Uani D U . . . .
S3 S 0.1477(4) 0.0586(4) 0.25180(10) 0.0326 1.0000 Uani D U . . . .
C4 C 0.1795(7) 0.1189(10) 0.3715(3) 0.0256 1.0000 Uani D U . . . .
C5 C 0.3255(7) 0.2457(11) 0.4148(3) 0.0263 1.0000 Uani D U . . . .
N6 N 0.3495(8) 0.2984(11) 0.5061(3) 0.0295 1.0000 Uani D U . . . .
S7 S 0.1955(4) 0.1825(3) 0.53430(9) 0.0280 1.0000 Uani D U . . . .
N8 N 0.0947(8) 0.0694(11) 0.4295(3) 0.0280 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.855(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.661(6) yes
S1 . C5 . 1.732(5) yes
N2 . S3 . 1.655(7) yes
S3 . C4 . 1.738(4) yes
C4 . C5 . 1.426(7) yes
C4 . N8 . 1.321(6) yes
C5 . N6 . 1.329(5) yes
N6 . S7 . 1.648(6) yes
S7 . N8 . 1.651(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.5(3) yes
S1 . N2 . S3 . 117.0(3) yes
N2 . S3 . C4 . 97.9(3) yes
S3 . C4 . C5 . 113.4(3) yes
S3 . C4 . N8 . 132.3(4) yes
C5 . C4 . N8 . 114.3(4) yes
C4 . C5 . S1 . 114.3(3) yes
C4 . C5 . N6 . 113.5(4) yes
S1 . C5 . N6 . 132.2(4) yes
C5 . N6 . S7 . 106.9(4) yes
N6 . S7 . N8 . 98.6(3) yes
C4 . N8 . S7 . 106.7(4) yes


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_033GPa
_database_code_depnum_ccdc_archive 'CCDC 2080535'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.409(11)
_cell_length_b                   3.6033(3)
_cell_length_c                   14.945(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.55(6)
_cell_angle_gamma                90
_cell_volume                     490.5(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.20 Fooo =    324.00 Mu =      4.61 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.20 FOOO =    324.00 Mu =      4.61 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    1071
_cell_measurement_theta_min      4
_cell_measurement_theta_max      23
_cell_measurement_temperature    293

_exptl_crystal_description       lock
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.461

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         330000
_diffrn_reflns_number            2336
_diffrn_reflns_av_unetI/netI     0.066
_reflns_number_total             538
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 538 
# Theoretical number of reflections is about 4159 


_diffrn_reflns_theta_min         3.770
_diffrn_reflns_theta_max         22.782
_diffrn_measured_fraction_theta_max 0.258

_diffrn_reflns_theta_full        17.087
_diffrn_measured_fraction_theta_full 0.293


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -7
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.42
_refine_diff_density_max         0.31


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         524
_oxford_refine_ls_R_factor_ref   0.0592
_refine_ls_wR_factor_ref         0.1568
_refine_ls_goodness_of_fit_ref   0.9877
_refine_ls_shift/su_max          0.0002636
_refine_ls_shift/su_mean         0.0000176


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        538
_refine_ls_R_factor_all          0.0811
_refine_ls_wR_factor_all         0.6141

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                455
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_gt          0.3208


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 0.57P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4360(3) 0.3127(3) 0.33929(9) 0.0404 1.0000 Uani D U . . . .
N2 N 0.3147(7) 0.1837(9) 0.2432(2) 0.0412 1.0000 Uani D U . . . .
S3 S 0.1497(3) 0.0528(3) 0.25347(7) 0.0382 1.0000 Uani D U . . . .
C4 C 0.1825(7) 0.1156(8) 0.3721(2) 0.0281 1.0000 Uani D U . . . .
C5 C 0.3263(6) 0.2475(8) 0.4151(2) 0.0282 1.0000 Uani D U . . . .
N6 N 0.3487(7) 0.3010(9) 0.5052(2) 0.0321 1.0000 Uani D U . . . .
S7 S 0.1963(3) 0.1827(2) 0.53307(7) 0.0299 1.0000 Uani D U . . . .
N8 N 0.0972(7) 0.0676(8) 0.4296(2) 0.0312 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.945(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.661(5) yes
S1 . C5 . 1.730(5) yes
N2 . S3 . 1.667(6) yes
S3 . C4 . 1.736(3) yes
C4 . C5 . 1.425(7) yes
C4 . N8 . 1.327(5) yes
C5 . N6 . 1.323(4) yes
N6 . S7 . 1.647(6) yes
S7 . N8 . 1.645(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.8(3) yes
S1 . N2 . S3 . 116.9(2) yes
N2 . S3 . C4 . 97.3(3) yes
S3 . C4 . C5 . 114.2(3) yes
S3 . C4 . N8 . 131.5(4) yes
C5 . C4 . N8 . 114.3(3) yes
C4 . C5 . S1 . 113.9(3) yes
C4 . C5 . N6 . 113.5(4) yes
S1 . C5 . N6 . 132.6(4) yes
C5 . N6 . S7 . 107.0(4) yes
N6 . S7 . N8 . 98.7(2) yes
C4 . N8 . S7 . 106.5(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 0 x .
-5 2 8 x .
-5 1 11 x .
1 1 1 x .
-3 1 6 x .
2 2 12 x .
-6 1 14 x .
-5 2 18 x .
2 3 15 x .
-5 1 10 x .
3 3 6 x .
3 4 9 x .
3 3 2 x .
-6 4 9 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_394GPa
_database_code_depnum_ccdc_archive 'CCDC 2080542'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.084(16)
_cell_length_b                   3.3013(5)
_cell_length_c                   14.495(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.62(8)
_cell_angle_gamma                90
_cell_volume                     420.6(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C3 N3 S3 
# Dc =      2.75 Fooo =    348.00 Mu =      5.43 M =    174.25
# Found Formula = C2 N3 S3 
# Dc =      2.56 FOOO =    324.00 Mu =      5.37 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    993
_cell_measurement_theta_min      4
_cell_measurement_theta_max      23
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.562
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.537

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         3940000
_diffrn_reflns_number            2270
_diffrn_reflns_av_unetI/netI     0.050
_reflns_number_total             454
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 454 
# Theoretical number of reflections is about 3561 


_diffrn_reflns_theta_min         3.888
_diffrn_reflns_theta_max         22.768
_diffrn_measured_fraction_theta_max 0.254

_diffrn_reflns_theta_full        17.076
_diffrn_measured_fraction_theta_full 0.305


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -7
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   1.95
_oxford_diffrn_Wilson_scale      1.73

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.40
_refine_diff_density_max         0.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         427
_oxford_refine_ls_R_factor_ref   0.0572
_refine_ls_wR_factor_ref         0.1312
_refine_ls_goodness_of_fit_ref   0.8998
_refine_ls_shift/su_max          0.0002816
_refine_ls_shift/su_mean         0.0000201


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        454
_refine_ls_R_factor_all          0.0780
_refine_ls_wR_factor_all         0.2217

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                343
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_gt          0.1978


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4440(4) 0.2938(4) 0.33853(10) 0.0364 1.0000 Uani D U . . . .
N2 N 0.3158(7) 0.1808(10) 0.2394(3) 0.0346 1.0000 Uani D U . . . .
S3 S 0.1440(3) 0.0637(3) 0.24844(7) 0.0310 1.0000 Uani D U . . . .
C4 C 0.1758(7) 0.1202(10) 0.3709(3) 0.0280 1.0000 Uani D U . . . .
C5 C 0.3272(7) 0.2441(11) 0.4154(3) 0.0291 1.0000 Uani D U . . . .
N6 N 0.3531(7) 0.2986(10) 0.5089(2) 0.0308 1.0000 Uani D U . . . .
S7 S 0.1936(3) 0.1844(3) 0.53742(8) 0.0287 1.0000 Uani D U . . . .
N8 N 0.0871(7) 0.0745(10) 0.4293(2) 0.0297 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.789(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.648(6) yes
S1 . C5 . 1.730(5) yes
N2 . S3 . 1.644(7) yes
S3 . C4 . 1.735(4) yes
C4 . C5 . 1.423(7) yes
C4 . N8 . 1.317(6) yes
C5 . N6 . 1.328(4) yes
N6 . S7 . 1.647(6) yes
S7 . N8 . 1.661(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.3(3) yes
S1 . N2 . S3 . 117.4(3) yes
N2 . S3 . C4 . 98.0(3) yes
S3 . C4 . C5 . 112.7(3) yes
S3 . C4 . N8 . 132.4(4) yes
C5 . C4 . N8 . 114.8(4) yes
C4 . C5 . S1 . 114.5(3) yes
C4 . C5 . N6 . 113.8(4) yes
S1 . C5 . N6 . 131.7(4) yes
C5 . N6 . S7 . 106.5(4) yes
N6 . S7 . N8 . 98.8(3) yes
S7 . N8 . C4 . 106.0(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 10 x .
-5 1 10 x .
3 3 6 x .
-6 3 10 x .
-6 2 14 x .
-7 2 18 x .
-6 4 9 x .
-6 2 12 x .
2 1 11 x .
1 0 10 x .
0 0 4 x .
-2 1 1 x .
-1 0 4 x .
-3 0 10 x .
-2 2 7 x .
-4 1 7 x .
2 2 11 x .
2 1 10 x .
2 2 9 x .
0 3 6 x .
-5 2 17 x .
-1 2 8 x .
-6 2 18 x .
-4 3 18 x .
-3 1 15 x .
-5 2 8 x .
0 0 6 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_176GPa
_database_code_depnum_ccdc_archive 'CCDC 2080538'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.323(11)
_cell_length_b                   3.4191(4)
_cell_length_c                   14.678(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.31(6)
_cell_angle_gamma                90
_cell_volume                     453.3(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.38 Fooo =    324.00 Mu =      4.98 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.38 FOOO =    324.00 Mu =      4.98 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    792
_cell_measurement_theta_min      3
_cell_measurement_theta_max      19
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.377
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.498

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1760000
_diffrn_reflns_number            1699
_diffrn_reflns_av_unetI/netI     0.027
_reflns_number_total             343
_diffrn_reflns_av_R_equivalents  0.018
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 343 
# Theoretical number of reflections is about 2192 


_diffrn_reflns_theta_min         3.839
_diffrn_reflns_theta_max         18.729
_diffrn_measured_fraction_theta_max 0.310

_diffrn_reflns_theta_full        17.980
_diffrn_measured_fraction_theta_full 0.314


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -6
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.21
_refine_diff_density_max         0.25


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         338
_oxford_refine_ls_R_factor_ref   0.0367
_refine_ls_wR_factor_ref         0.0571
_refine_ls_goodness_of_fit_ref   1.0008
_refine_ls_shift/su_max          0.0001715
_refine_ls_shift/su_mean         0.0000116


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        343
_refine_ls_R_factor_all          0.0458
_refine_ls_wR_factor_all         0.1147

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                272
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_gt          0.1103


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.00P)² + 1.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4396(3) 0.2990(4) 0.33861(9) 0.0352 1.0000 Uani D U . . . .
N2 N 0.3144(7) 0.1862(10) 0.2406(2) 0.0361 1.0000 Uani D U . . . .
S3 S 0.1466(3) 0.0687(3) 0.25050(8) 0.0305 1.0000 Uani D U . . . .
C4 C 0.1784(7) 0.1253(10) 0.3714(2) 0.0257 1.0000 Uani D U . . . .
C5 C 0.3262(7) 0.2435(10) 0.4156(3) 0.0260 1.0000 Uani D U . . . .
N6 N 0.3517(7) 0.2931(9) 0.5076(2) 0.0259 1.0000 Uani D U . . . .
S7 S 0.1947(3) 0.1823(3) 0.53558(8) 0.0251 1.0000 Uani D U . . . .
N8 N 0.0912(7) 0.0749(9) 0.4292(2) 0.0268 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.747(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.659(5) yes
S1 . C5 . 1.739(4) yes
N2 . S3 . 1.655(6) yes
S3 . C4 . 1.736(3) yes
C4 . C5 . 1.429(7) yes
C4 . N8 . 1.324(5) yes
C5 . N6 . 1.322(4) yes
N6 . S7 . 1.658(6) yes
S7 . N8 . 1.661(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.3(3) yes
S1 . N2 . S3 . 117.3(2) yes
N2 . S3 . C4 . 97.8(3) yes
S3 . C4 . C5 . 113.4(3) yes
S3 . C4 . N8 . 131.6(4) yes
C5 . C4 . N8 . 114.9(3) yes
C4 . C5 . S1 . 114.1(3) yes
C4 . C5 . N6 . 114.2(4) yes
S1 . C5 . N6 . 131.7(4) yes
C5 . N6 . S7 . 106.1(4) yes
N6 . S7 . N8 . 99.3(2) yes
C4 . N8 . S7 . 105.5(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 1 4 x .
-5 1 10 x .
0 0 10 x .
2 2 12 x .
-6 1 14 x .
-6 3 11 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_254GPa
_database_code_depnum_ccdc_archive 'CCDC 2080540'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999



#end of refcif 
_cell_length_a                   9.240(12)
_cell_length_b                   3.3710(4)
_cell_length_c                   14.596(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.46(6)
_cell_angle_gamma                90
_cell_volume                     440.3(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.45 Fooo =    324.00 Mu =      5.13 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.45 FOOO =    324.00 Mu =      5.13 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    902
_cell_measurement_theta_min      4
_cell_measurement_theta_max      22
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.513

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2540000
_diffrn_reflns_number            2284
_diffrn_reflns_av_unetI/netI     0.040
_reflns_number_total             463
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 463 
# Theoretical number of reflections is about 3721 


_diffrn_reflns_theta_min         3.860
_diffrn_reflns_theta_max         22.755
_diffrn_measured_fraction_theta_max 0.247

_diffrn_reflns_theta_full        17.066
_diffrn_measured_fraction_theta_full 0.295


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -7
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.43


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         458
_oxford_refine_ls_R_factor_ref   0.0628
_refine_ls_wR_factor_ref         0.0944
_refine_ls_goodness_of_fit_ref   1.0084
_refine_ls_shift/su_max          0.0000685
_refine_ls_shift/su_mean         0.0000083


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        463
_refine_ls_R_factor_all          0.0717
_refine_ls_wR_factor_all         0.1445

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                339
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_gt          0.1346


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² + 2.81P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4411(4) 0.2964(5) 0.33843(12) 0.0333 1.0000 Uani D U . . . .
N2 N 0.3146(8) 0.1836(13) 0.2400(3) 0.0370 1.0000 Uani D U . . . .
S3 S 0.1459(4) 0.0671(4) 0.24949(10) 0.0305 1.0000 Uani D U . . . .
C4 C 0.1773(8) 0.1214(12) 0.3714(3) 0.0244 1.0000 Uani D U . . . .
C5 C 0.3268(7) 0.2436(13) 0.4160(3) 0.0249 1.0000 Uani D U . . . .
N6 N 0.3529(8) 0.2949(11) 0.5084(3) 0.0273 1.0000 Uani D U . . . .
S7 S 0.1944(4) 0.1823(4) 0.53651(10) 0.0270 1.0000 Uani D U . . . .
N8 N 0.0901(8) 0.0726(12) 0.4297(3) 0.0257 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.768(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.654(6) yes
S1 . C5 . 1.739(5) yes
N2 . S3 . 1.646(7) yes
S3 . C4 . 1.739(4) yes
C4 . C5 . 1.433(7) yes
C4 . N8 . 1.320(6) yes
C5 . N6 . 1.322(5) yes
N6 . S7 . 1.660(7) yes
S7 . N8 . 1.657(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.4(3) yes
S1 . N2 . S3 . 117.4(3) yes
N2 . S3 . C4 . 98.1(3) yes
S3 . C4 . C5 . 113.0(4) yes
S3 . C4 . N8 . 132.3(4) yes
C5 . C4 . N8 . 114.7(4) yes
C4 . C5 . S1 . 114.0(3) yes
C4 . C5 . N6 . 114.2(4) yes
S1 . C5 . N6 . 131.8(4) yes
C5 . N6 . S7 . 106.0(4) yes
N6 . S7 . N8 . 99.2(3) yes
C4 . N8 . S7 . 105.9(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-4 1 7 x .
-5 2 8 x .
-5 1 10 x .
3 3 6 x .
2 2 12 x .
# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# 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_456GPa
_database_code_depnum_ccdc_archive 'CCDC 2080543'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999


#end of refcif 
_cell_length_a                   9.07(2)
_cell_length_b                   3.2680(7)
_cell_length_c                   14.418(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.63(11)
_cell_angle_gamma                90
_cell_volume                     413.3(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.0630 0.0572 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C2 N3 S3 
# Dc =      2.61 Fooo =    324.00 Mu =      5.47 M =    162.24
# Found Formula = C2 N3 S3 
# Dc =      2.61 FOOO =    324.00 Mu =      5.47 M =    162.24

_chemical_formula_sum            'C2 N3 S3'
_chemical_formula_moiety         'C2 N3 S3'
_chemical_compound_source        .
_chemical_formula_weight         162.24


_cell_measurement_reflns_used    885
_cell_measurement_theta_min      4
_cell_measurement_theta_max      21
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.547

# Sheldrick geometric approximatio 0.95 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4560000
_diffrn_reflns_number            2149
_diffrn_reflns_av_unetI/netI     0.045
_reflns_number_total             446
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 446 
# Theoretical number of reflections is about 3553 


_diffrn_reflns_theta_min         3.908
_diffrn_reflns_theta_max         22.892
_diffrn_measured_fraction_theta_max 0.251

_diffrn_reflns_theta_full        17.169
_diffrn_measured_fraction_theta_full 0.299


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -7
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.52
_refine_diff_density_max         0.58


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     104
_refine_ls_number_parameters     73
_refine_ls_number_reflns         443
_oxford_refine_ls_R_factor_ref   0.0736
_refine_ls_wR_factor_ref         0.1725
_refine_ls_goodness_of_fit_ref   1.0051
_refine_ls_shift/su_max          0.0002389
_refine_ls_shift/su_mean         0.0000123


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        446
_refine_ls_R_factor_all          0.0768
_refine_ls_wR_factor_all         0.1853

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                337
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_gt          0.1598


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 0.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.4450(5) 0.2930(5) 0.33863(15) 0.0381 1.0000 Uani D U . . . .
N2 N 0.3166(8) 0.1782(14) 0.2394(3) 0.0377 1.0000 Uani D U . . . .
S3 S 0.1437(4) 0.0614(5) 0.24802(11) 0.0319 1.0000 Uani D U . . . .
C4 C 0.1759(8) 0.1221(13) 0.3707(3) 0.0281 1.0000 Uani D U . . . .
C5 C 0.3283(8) 0.2431(14) 0.4163(4) 0.0293 1.0000 Uani D U . . . .
N6 N 0.3539(8) 0.2980(13) 0.5097(3) 0.0321 1.0000 Uani D U . . . .
S7 S 0.1928(4) 0.1851(4) 0.53776(12) 0.0315 1.0000 Uani D U . . . .
N8 N 0.0874(9) 0.0744(13) 0.4294(3) 0.0315 1.0000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.797(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . N2 . 1.644(6) yes
S1 . C5 . 1.732(6) yes
N2 . S3 . 1.648(8) yes
S3 . C4 . 1.730(5) yes
C4 . C5 . 1.427(8) yes
C4 . N8 . 1.314(6) yes
C5 . N6 . 1.319(5) yes
N6 . S7 . 1.653(7) yes
S7 . N8 . 1.652(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . S1 . C5 . 97.3(4) yes
S1 . N2 . S3 . 117.7(3) yes
N2 . S3 . C4 . 97.6(3) yes
S3 . C4 . C5 . 113.4(4) yes
S3 . C4 . N8 . 132.2(5) yes
C5 . C4 . N8 . 114.4(4) yes
C4 . C5 . S1 . 114.0(4) yes
C4 . C5 . N6 . 114.1(4) yes
S1 . C5 . N6 . 131.9(5) yes
C5 . N6 . S7 . 106.3(4) yes
N6 . S7 . N8 . 98.8(3) yes
C4 . N8 . S7 . 106.4(5) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 10 x .
2 2 10 x .
2 3 15 x .
# looking for ARCHIVE-HKL.CIF 

