# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3-Cd
_database_code_depnum_ccdc_archive 'CCDC 1957533'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University Kiel Institute of Inorganic Chemistry
Germany
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H7 Cd N3 S2'
_chemical_formula_weight         321.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8783(5)
_cell_length_b                   10.3023(10)
_cell_length_c                   10.5662(10)
_cell_angle_alpha                71.108(11)
_cell_angle_beta                 78.415(11)
_cell_angle_gamma                74.975(11)
_cell_volume                     579.92(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8372
_cell_measurement_theta_min      3.364
_cell_measurement_theta_max      27.504

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8372
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2609
_reflns_number_gt                2268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'XP in SHELXTL (Sheldrick, 2008) and Diamond (Brandenburg, 1999)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2609
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.64098(4) 0.83141(3) 0.15634(2) 0.02117(13) Uani 1 1 d . . . . .
S1 S 0.97784(18) 0.60101(11) 0.16453(13) 0.0338(2) Uani 1 1 d . . . . .
C1 C 1.2061(6) 0.6700(4) 0.1547(4) 0.0214(7) Uani 1 1 d . . . . .
N1 N 1.3683(6) 0.7162(4) 0.1451(4) 0.0283(7) Uani 1 1 d . . . . .
S2 S 0.71230(16) 0.91729(9) -0.12512(9) 0.02089(19) Uani 1 1 d . . . . .
C2 C 0.9509(6) 0.9838(4) -0.1482(3) 0.0183(6) Uani 1 1 d . . . . .
N2 N 1.1188(6) 1.0288(3) -0.1662(3) 0.0239(6) Uani 1 1 d . . . . .
N11 N 0.5421(6) 0.7790(3) 0.3888(3) 0.0268(7) Uani 1 1 d . . . . .
C11 C 0.5072(19) 0.6516(9) 0.4571(8) 0.036(2) Uani 0.5 1 d . . P A 1
H11 H 0.5193 0.5859 0.4092 0.043 Uiso 0.5 1 calc R U P A 1
C12 C 0.4529(18) 0.6106(9) 0.5979(8) 0.0350(19) Uani 0.5 1 d . . P A 1
H12 H 0.4262 0.5188 0.6436 0.042 Uiso 0.5 1 calc R U P A 1
C11' C 0.7096(17) 0.7523(10) 0.4692(8) 0.0367(19) Uani 0.5 1 d . . P A 2
H11' H 0.8663 0.7608 0.4278 0.044 Uiso 0.5 1 calc R U P A 2
C12' C 0.6680(17) 0.7136(9) 0.6075(8) 0.0361(19) Uani 0.5 1 d . . P A 2
H12' H 0.7943 0.6932 0.6593 0.043 Uiso 0.5 1 calc R U P A 2
C13 C 0.4379(8) 0.7045(4) 0.6715(4) 0.0312(9) Uani 1 1 d . . . . .
C14 C 0.479(2) 0.8366(9) 0.5949(8) 0.040(2) Uani 0.5 1 d . . P A 1
H14 H 0.4740 0.9052 0.6381 0.048 Uiso 0.5 1 calc R U P A 1
C15 C 0.5278(19) 0.8677(9) 0.4560(9) 0.038(2) Uani 0.5 1 d . . P A 1
H15 H 0.5523 0.9592 0.4066 0.046 Uiso 0.5 1 calc R U P A 1
C14' C 0.2631(17) 0.7376(10) 0.5917(9) 0.0376(19) Uani 0.5 1 d . . P A 2
H14' H 0.1034 0.7364 0.6315 0.045 Uiso 0.5 1 calc R U P A 2
C15' C 0.3187(16) 0.7728(10) 0.4523(8) 0.0354(19) Uani 0.5 1 d . . P A 2
H15' H 0.1945 0.7936 0.3990 0.043 Uiso 0.5 1 calc R U P A 2
C16 C 0.3837(9) 0.6639(5) 0.8223(4) 0.0409(11) Uani 1 1 d . . . . .
H16A H 0.5304 0.6441 0.8620 0.061 Uiso 1 1 calc R U . . .
H16B H 0.2700 0.7410 0.8499 0.061 Uiso 1 1 calc R U . . .
H16C H 0.3153 0.5800 0.8535 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.269(3) 1_455 ?
Cd1 N2 2.300(3) 2_775 ?
Cd1 N11 2.322(3) . ?
Cd1 S1 2.6573(11) . ?
Cd1 S2 2.7911(10) . ?
Cd1 S2 2.8388(10) 2_675 ?
S1 C1 1.645(4) . ?
C1 N1 1.145(5) . ?
N1 Cd1 2.269(3) 1_655 ?
S2 C2 1.658(4) . ?
S2 Cd1 2.8388(10) 2_675 ?
C2 N2 1.153(5) . ?
N2 Cd1 2.300(3) 2_775 ?
N11 C15 1.305(9) . ?
N11 C11 1.324(8) . ?
N11 C11' 1.346(9) . ?
N11 C15' 1.357(9) . ?
C11 C12 1.402(10) . ?
C12 C13 1.401(9) . ?
C11' C12' 1.372(11) . ?
C12' C13 1.397(11) . ?
C13 C14' 1.365(11) . ?
C13 C14 1.394(9) . ?
C13 C16 1.500(5) . ?
C14 C15 1.382(11) . ?
C14' C15' 1.389(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 173.21(11) 1_455 2_775 ?
N1 Cd1 N11 90.19(12) 1_455 . ?
N2 Cd1 N11 89.41(11) 2_775 . ?
N1 Cd1 S1 90.06(9) 1_455 . ?
N2 Cd1 S1 96.73(9) 2_775 . ?
N11 Cd1 S1 94.77(9) . . ?
N1 Cd1 S2 88.27(10) 1_455 . ?
N2 Cd1 S2 91.38(8) 2_775 . ?
N11 Cd1 S2 173.53(9) . . ?
S1 Cd1 S2 91.52(4) . . ?
N1 Cd1 S2 89.64(9) 1_455 2_675 ?
N2 Cd1 S2 83.57(8) 2_775 2_675 ?
N11 Cd1 S2 89.73(9) . 2_675 ?
S1 Cd1 S2 175.49(3) . 2_675 ?
S2 Cd1 S2 83.98(3) . 2_675 ?
C1 S1 Cd1 97.65(13) . . ?
N1 C1 S1 178.0(4) . . ?
C1 N1 Cd1 168.0(3) . 1_655 ?
C2 S2 Cd1 99.05(12) . . ?
C2 S2 Cd1 99.23(12) . 2_675 ?
Cd1 S2 Cd1 96.02(3) . 2_675 ?
N2 C2 S2 178.7(3) . . ?
C2 N2 Cd1 158.9(3) . 2_775 ?
C15 N11 C11 118.3(6) . . ?
C11' N11 C15' 115.8(6) . . ?
C15 N11 Cd1 123.1(4) . . ?
C11 N11 Cd1 118.6(4) . . ?
C11' N11 Cd1 120.5(4) . . ?
C15' N11 Cd1 123.7(4) . . ?
N11 C11 C12 122.1(7) . . ?
C13 C12 C11 120.2(7) . . ?
N11 C11' C12' 124.0(8) . . ?
C11' C12' C13 119.4(7) . . ?
C14' C13 C12' 117.6(6) . . ?
C14 C13 C12 115.3(5) . . ?
C14' C13 C16 121.2(5) . . ?
C14 C13 C16 122.9(4) . . ?
C12' C13 C16 121.2(5) . . ?
C12 C13 C16 121.8(5) . . ?
C15 C14 C13 120.1(7) . . ?
N11 C15 C14 123.9(7) . . ?
C13 C14' C15' 120.0(8) . . ?
N11 C15' C14' 123.1(8) . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1957536'
loop_
_audit_author_name
_audit_author_address
'Gianpiero Gallo'
;MPI for Solid State Research Stuttgart
Germany
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

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

_audit_creation_method           TOPAS

_chemical_name_common            ?
_chemical_formula_moiety         ' Fe C14 H14 N4 S2 '
_chemical_formula_sum            ' Fe C14 H14 N4 S2 '
_chemical_formula_weight         358.26

_cell_length_a                   20.2576(8)
_cell_length_b                   9.3191(3)
_cell_length_c                   19.2831(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.135(2)
_cell_angle_gamma                90
_cell_volume                     3268.1(2)
_symmetry_space_group_name_H-M   C2/c
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15

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

_cell_formula_units_Z            8
_cell_measurement_temperature    298

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            brown

_exptl_crystal_density_diffrn    1.456

loop_
_atom_type_symbol
_atom_type_oxidation_number

Fe 2
C 4
N -3
S -2
H 1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe2 Fe 4 0.5 0.4850(5) 0.25 1 2.00(9)
Fe1 Fe 4 0.25 0.25 0 1 2.00(9)
S1 S 8 0.6616(3) 0.4223(4) 0.5237(3) 1 2.00(10)
C1 C 8 0.5991(3) 0.4582(4) 0.4359(3) 1 2.00(10)
N1 N 8 0.5570(3) 0.4864(4) 0.3751(3) 1 2.00(10)
S2 S 8 0.5814(2) 0.2845(4) 0.2287(3) 1 2.00(10)
C2 C 8 0.6469(2) 0.2760(4) 0.3164(3) 1 2.00(10)
N2 N 8 0.6914(2) 0.2703(4) 0.3787(3) 1 2.00(10)
N11 N 8 0.5768(4) 0.6525(9) 0.2501(6) 1 2.00(14)
C11 C 8 0.5991(5) 0.6570(11) 0.1944(6) 1 2.00(14)
H11 H 8 0.5819(7) 0.5860(13) 0.1551(7) 1 2.00(14)
C12 C 8 0.6486(6) 0.7611(14) 0.1933(8) 1 2.00(14)
H12 H 8 0.6640(7) 0.7602(16) 0.1533(9) 1 2.00(14)
C13 C 8 0.6759(10) 0.8688(17) 0.2528(10) 1 2.00(14)
C14 C 8 0.6502(10) 0.8602(16) 0.3089(9) 1 2.00(14)
H14 H 8 0.6656(14) 0.929(2) 0.3493(12) 1 2.00(14)
C15 C 8 0.6022(7) 0.7520(12) 0.3056(7) 1 2.00(14)
H15 H 8 0.5864(8) 0.7481(13) 0.3452(7) 1 2.00(14)
C16 C 8 0.7285(14) 0.983(2) 0.2533(14) 1 2.00(14)
H16A H 8 0.7020(17) 1.073(2) 0.2349(16) 1 2.00(14)
H16B H 8 0.7673(15) 0.995(3) 0.3060(14) 1 2.00(14)
H16C H 8 0.7506(12) 0.954(3) 0.2194(14) 1 2.00(14)
N21 N 8 0.3206(5) 0.0648(8) 0.0050(5) 1 2.00(14)
C21 C 8 0.3926(5) 0.0682(10) 0.0516(6) 1 2.00(14)
H21 H 8 0.4118(6) 0.1446(12) 0.0877(6) 1 2.00(14)
C22 C 8 0.4411(6) -0.0353(13) 0.0477(8) 1 2.00(14)
H22 H 8 0.4922(6) -0.0287(17) 0.0811(9) 1 2.00(14)
C23 C 8 0.4132(7) -0.1510(12) -0.0070(9) 1 2.00(14)
C24 C 8 0.3375(8) -0.1505(10) -0.0536(8) 1 2.00(14)
H24 H 8 0.3155(9) -0.2246(12) -0.0903(9) 1 2.00(14)
C25 C 8 0.2944(6) -0.0422(9) -0.0461(6) 1 2.00(14)
H25 H 8 0.2432(6) -0.0440(11) -0.0793(6) 1 2.00(14)
C26 C 8 0.4632(10) -0.2643(16) -0.0126(12) 1 2.00(14)
H26A H 8 0.4583(11) -0.3522(15) 0.0127(13) 1 2.00(14)
H26B H 8 0.4499(11) -0.2842(18) -0.0670(13) 1 2.00(14)
H26C H 8 0.5142(9) -0.2305(19) 0.0131(13) 1 2.00(14)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity

S1 C1 1.64 1

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 C1 N1 178 1_555 1_555 1_555


# Powder diffraction data for histogram  1
#==============================================================================
# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

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

_pd_instr_location               
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Mo-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 MYTHEN II (Dectris)   
;
_diffrn_detector_type            'MYTHEN II (Dectris)'

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning


# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.3 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.7093
_diffrn_radiation_type           'Mo K\a'
_refine_ls_number_parameters     59
_pd_proc_ls_prof_R_factor        0.0168
_pd_proc_ls_prof_wR_factor       0.0223
_refine_ls_R_Fsqd_factor         0.0098
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_inc        0.01
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1957535'
loop_
_audit_author_name
_audit_author_address
'Gianpiero Gallo'
;MPI for Solid State Research Stuttgart
Germany
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

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

_audit_creation_method           TOPAS

_chemical_name_common            ?
_chemical_formula_moiety         ' C14 H18 Fe N4 O2 S2 '
_chemical_formula_sum            ' C14 H18 Fe N4 O2 S2 '
_chemical_formula_weight         394.3015

_cell_length_a                   10.2833(6)
_cell_length_b                   12.3146(6)
_cell_length_c                   7.6860(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.823(4)
_cell_angle_gamma                90
_cell_volume                     945.12(8)
_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14

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


_cell_formula_units_Z            2
_cell_measurement_temperature    298

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    1.371

loop_
_atom_type_symbol
_atom_type_oxidation_number

Fe 2
C 4
N -3
S -2
H 1


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe 2 0.5 0.5 0.5 1 2.00(14)
O1w O 4 0.6428(9) 0.4072(7) 0.3975(11) 1 2.0(3)
S1 S 4 0.7503(4) 0.3386(4) 1.0515(6) 1 2.00(14)
C1 C 4 0.6508(4) 0.3902(4) 0.8714(6) 1 2.00(14)
N1 N 4 0.5784(4) 0.4271(4) 0.7480(6) 1 2.00(14)
N11 N 4 0.6626(7) 0.8779(7) 0.0603(8) 1 2.00(19)
C11 C 4 0.7893(7) 0.9012(8) 0.1438(9) 1 2.00(19)
H11 H 4 0.8145(9) 0.9751(9) 0.1659(11) 1 2.00(19)
C12 C 4 0.8868(7) 0.8203(10) 0.1956(12) 1 2.00(19)
H12 H 4 0.9761(7) 0.8398(13) 0.2528(15) 1 2.00(19)
C13 C 4 0.8505(11) 0.7077(9) 0.1616(14) 1 2.00(19)
C14 C 4 0.7171(12) 0.6878(7) 0.0763(13) 1 2.00(19)
H14 H 4 0.6866(15) 0.6154(7) 0.0517(17) 1 2.00(19)
C15 C 4 0.6288(9) 0.7735(7) 0.0280(10) 1 2.00(19)
H15 H 4 0.5390(9) 0.7572(8) -0.0318(12) 1 2.00(19)
C16 C 4 0.9517(15) 0.6188(12) 0.216(2) 1 2.00(19)
H16A H 4 0.9383(17) 0.5834(12) 0.325(2) 1 2.00(19)
H16B H 4 0.9409(18) 0.5653(12) 0.119(2) 1 2.00(19)
H16C H 4 1.0421(14) 0.6496(15) 0.240(2) 1 2.00(19)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity

S1 C1 1.64 1

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 C1 N1 178 1_555 1_555 1_555


# Powder diffraction data for histogram  1
#==============================================================================
# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

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

_pd_instr_location               
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Mo-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 MYTHEN II (Dectris)   
;
_diffrn_detector_type            'MYTHEN II (Dectris)'

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning


# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.3 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.7093
_diffrn_radiation_type           'Mo K\a'
_refine_ls_number_parameters     40
_pd_proc_ls_prof_R_factor        0.0297
_pd_proc_ls_prof_wR_factor       0.0382
_refine_ls_R_Fsqd_factor         0.0218
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        30
_pd_proc_2theta_range_inc        0.01
####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1957538'
loop_
_audit_author_name
_audit_author_address
'Gianpiero Gallo'
;MPI for Solid State Research Stuttgart
Germany
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

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

_audit_creation_method           TOPAS

_chemical_name_common            ?
_chemical_formula_moiety         ' C14 H14 Cd N4 S2 '
_chemical_formula_sum            ' C14 H14 Cd N4 S2 '
_chemical_formula_weight         414.82

_cell_length_a                   5.83966(12)
_cell_length_b                   17.8924(4)
_cell_length_c                   8.63648(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.7512(15)
_cell_angle_gamma                90
_cell_volume                     854.49(3)
_symmetry_space_group_name_H-M   P21/n
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14

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

_cell_formula_units_Z            2
_cell_measurement_temperature    298

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            brown

_exptl_crystal_density_diffrn    1.612

loop_
_atom_type_symbol
_atom_type_oxidation_number

Cd 2
C 4
N -3
S -2
H 1


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cd1 Cd 2 0 0 0 1 2.00(6)
S1 S 4 0.3259(6) 0.09995(16) 0.1730(3) 1 2.00(10)
C1 C 4 0.5546(6) 0.08256(16) 0.1073(3) 1 2.00(10)
N1 N 4 0.7112(6) 0.07113(16) 0.0569(3) 1 2.00(10)
N11 N 4 0.9541(11) 0.0729(2) 0.7628(5) 1 2.00(15)
C11 C 4 0.7995(12) 0.1302(2) 0.7366(7) 1 2.00(15)
H11 H 4 0.6971(13) 0.1347(3) 0.8021(8) 1 2.00(15)
C12 C 4 0.7795(15) 0.1828(3) 0.6127(9) 1 2.00(15)
H12 H 4 0.6657(18) 0.2224(4) 0.5961(11) 1 2.00(15)
C13 C 4 0.9314(16) 0.1766(4) 0.5111(8) 1 2.00(15)
C14 C 4 1.0914(14) 0.1164(4) 0.5449(6) 1 2.00(15)
H14 H 4 1.1983(15) 0.1095(5) 0.4834(7) 1 2.00(15)
C15 C 4 1.0949(12) 0.0667(3) 0.6684(6) 1 2.00(15)
H15 H 4 1.2041(13) 0.0258(4) 0.6871(8) 1 2.00(15)
C16 C 4 0.917(2) 0.2321(5) 0.3781(10) 1 2.00(15)
H16A H 4 1.053(2) 0.2668(5) 0.4144(12) 1 2.00(15)
H16B H 4 0.922(2) 0.2057(6) 0.2798(9) 1 2.00(15)
H16C H 4 0.765(2) 0.2601(5) 0.3531(12) 1 2.00(15)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity

S1 C1 1.64(3) 1

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 C1 N1 178.0(3) 1_555 1_555 1_555


# Powder diffraction data for histogram  1
#==============================================================================
# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

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

_pd_instr_location               
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Mo-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 MYTHEN II (Dectris)   
;
_diffrn_detector_type            'MYTHEN II (Dectris)'

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning


# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.3 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_refine_ls_number_parameters     47
_pd_proc_ls_prof_R_factor        0.0200
_pd_proc_ls_prof_wR_factor       0.0276
_refine_ls_R_Fsqd_factor         0.0172
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        6
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_inc        0.01
####################################################################### 
# 
# 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_global_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1957537'
loop_
_audit_author_name
_audit_author_address
'Gianpiero Gallo'
;MPI for Solid State Research Stuttgart
Germany
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

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

_audit_creation_method           TOPAS

_chemical_name_common            ?
_chemical_formula_moiety         ' C8 H7 Fe N3 S2'
_chemical_formula_sum            ' C8 H7 Fe N3 S2'
_chemical_formula_weight         265.14

_cell_length_a                   5.6544(4)
_cell_length_b                   10.3052(8)
_cell_length_c                   10.4498(7)
_cell_angle_alpha                70.083(5)
_cell_angle_beta                 78.969(7)
_cell_angle_gamma                75.518(4)
_cell_volume                     550.52(7)
_symmetry_space_group_name_H-M   P-1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '



_cell_formula_units_Z            2
_cell_measurement_temperature    298

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            red

_exptl_crystal_density_diffrn    1.581

loop_
_atom_type_symbol
_atom_type_oxidation_number

Fe 2
C 4
N -3
S -2
H 1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe 2 0.6182(13) 0.8402(7) 0.1676(7) 1 1.2(2)
S1 S 2 0.9716(18) 0.6179(8) 0.1728(8) 1 1.50(18)
C1 C 2 1.2195(18) 0.6812(8) 0.1532(8) 1 1.50(18)
N1 N 2 1.3907(18) 0.7281(8) 0.1359(8) 1 1.50(18)
S2 S 2 -0.2961(17) -0.0786(7) 0.8801(8) 1 1.50(18)
C2 C 2 -0.0558(17) -0.0082(7) 0.8588(8) 1 1.50(18)
N2 N 2 0.1132(17) 0.0387(7) 0.8477(8) 1 1.50(18)
N11 N 2 0.537(3) 0.7848(11) 0.3971(7) 1 1.5(4)
C11 C 2 0.309(3) 0.769(3) 0.4525(16) 0.554(9) 1.5(4)
H11 H 2 0.188(3) 0.786(5) 0.394(3) 0.554(9) 1.5(4)
C12 C 2 0.241(5) 0.730(4) 0.5945(19) 0.554(9) 1.5(4)
H12 H 2 0.076(6) 0.721(6) 0.630(3) 0.554(9) 1.5(4)
C13 C 2 0.421(7) 0.705(3) 0.6852(8) 1 1.5(4)
C14 C 2 0.656(6) 0.722(3) 0.6223(13) 0.554(9) 1.5(4)
H14 H 2 0.784(7) 0.705(5) 0.676(2) 0.554(9) 1.5(4)
C15 C 2 0.705(3) 0.762(3) 0.4809(15) 0.554(9) 1.5(4)
H15 H 2 0.867(3) 0.774(4) 0.441(2) 0.554(9) 1.5(4)
C16 C 2 0.355(10) 0.663(4) 0.8378(10) 1 1.5(4)
C11p C 2 0.473(5) 0.8833(15) 0.4606(13) 0.446(9) 1.5(4)
H11p H 2 0.471(8) 0.9789(13) 0.4077(19) 0.446(9) 1.5(4)
C12p C 2 0.416(6) 0.850(3) 0.6032(15) 0.446(9) 1.5(4)
H12p H 2 0.374(8) 0.922(3) 0.645(2) 0.446(9) 1.5(4)
C14p C 2 0.485(8) 0.607(2) 0.6138(11) 0.446(9) 1.5(4)
H14p H 2 0.490(12) 0.510(2) 0.6617(17) 0.446(9) 1.5(4)
C15p C 2 0.543(6) 0.6505(12) 0.4729(12) 0.446(9) 1.5(4)
H15p H 2 0.589(8) 0.5807(12) 0.4275(19) 0.446(9) 1.5(4)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity

S1 C1 1.640(14) 1

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 C1 N1 178.0(8) 1_555 1_555 1_555


# Powder diffraction data for histogram  1
#==============================================================================
# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

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

_pd_instr_location               
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Mo-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 MYTHEN II (Dectris)   
;
_diffrn_detector_type            'MYTHEN II (Dectris)'

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning


# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.3 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.7093
_diffrn_radiation_type           'Mo K\a'
_refine_ls_number_parameters     55
_pd_proc_ls_prof_R_factor        0.0250
_pd_proc_ls_prof_wR_factor       0.0312
_refine_ls_R_Fsqd_factor         0.0146
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_inc        0.01
####################################################################### 
# 
# 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_icosa_sq
_database_code_depnum_ccdc_archive 'CCDC 1957534'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University Kiel Institute of Inorganic Chemistry
Germany
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Fe N6 S2'
_chemical_formula_weight         544.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.693(3)
_cell_length_b                   27.693(3)
_cell_length_c                   11.1885(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7430.7(17)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7472
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      25.1

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             2556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7472
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.471
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2951
_reflns_number_gt                1855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'XP in SHELXTL (Sheldrick, 2008) and Diamond (Brandenburg, 1999)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+6.7904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2951
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.0000 0.0000 0.0731(3) Uani 1 2 d S . P . .
S1 S 0.46599(10) -0.11896(9) 0.33645(19) 0.1641(9) Uani 1 1 d . . . . .
C1 C 0.46748(18) -0.08661(19) 0.2171(4) 0.0802(12) Uani 1 1 d . . . . .
N1 N 0.46985(16) -0.06165(16) 0.1338(4) 0.0892(11) Uani 1 1 d . . . . .
N11 N 0.43134(15) 0.01734(16) 0.0380(3) 0.0787(10) Uani 1 1 d . . . . .
C11 C 0.4387(2) 0.0686(2) 0.0281(4) 0.0871(13) Uani 1 1 d . . . . .
H11 H 0.4739 0.0976 0.0080 0.105 Uiso 1 1 calc R U . . .
C12 C 0.3967(2) 0.0807(2) 0.0461(5) 0.0951(15) Uani 1 1 d . . . . .
H12 H 0.4043 0.1173 0.0388 0.114 Uiso 1 1 calc R U . . .
C13 C 0.3439(2) 0.0393(3) 0.0746(5) 0.0974(14) Uani 1 1 d . . . . .
C14 C 0.3360(2) -0.0135(2) 0.0859(4) 0.0957(15) Uani 1 1 d . . . . .
H14 H 0.3011 -0.0431 0.1062 0.115 Uiso 1 1 calc R U . . .
C15 C 0.3797(2) -0.0226(2) 0.0673(4) 0.0873(13) Uani 1 1 d . . . . .
H15 H 0.3732 -0.0588 0.0756 0.105 Uiso 1 1 calc R U . . .
C16 C 0.2965(3) 0.0509(3) 0.0927(7) 0.151(3) Uani 1 1 d . . . . .
H16A H 0.3099 0.0899 0.0812 0.226 Uiso 1 1 calc R U . . .
H16B H 0.2674 0.0297 0.0360 0.226 Uiso 1 1 calc R U . . .
H16C H 0.2821 0.0404 0.1723 0.226 Uiso 1 1 calc R U . . .
N21 N 0.44574(15) -0.06630(15) -0.1366(3) 0.0785(9) Uani 1 1 d . . . . .
C21 C 0.4524(2) -0.0558(2) -0.2538(5) 0.0964(14) Uani 1 1 d . . . . .
H21 H 0.4795 -0.0203 -0.2781 0.116 Uiso 1 1 calc R U . . .
C22 C 0.4217(2) -0.0939(2) -0.3406(5) 0.1077(17) Uani 1 1 d . . . . .
H22 H 0.4287 -0.0839 -0.4207 0.129 Uiso 1 1 calc R U . . .
C23 C 0.3812(2) -0.1463(2) -0.3101(5) 0.0950(14) Uani 1 1 d . . . . .
C24 C 0.3741(2) -0.1579(2) -0.1895(6) 0.0977(15) Uani 1 1 d . . . . .
H24 H 0.3471 -0.1931 -0.1635 0.117 Uiso 1 1 calc R U . . .
C25 C 0.4062(2) -0.1180(2) -0.1076(5) 0.0906(13) Uani 1 1 d . . . . .
H25 H 0.4003 -0.1274 -0.0271 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3472(3) -0.1895(3) -0.4036(6) 0.140(2) Uani 1 1 d . . . . .
H26A H 0.3209 -0.2236 -0.3650 0.209 Uiso 1 1 calc R U . . .
H26B H 0.3275 -0.1762 -0.4516 0.209 Uiso 1 1 calc R U . . .
H26C H 0.3715 -0.1960 -0.4536 0.209 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.104(4) . ?
Fe1 N1 2.104(4) 10_655 ?
Fe1 N11 2.222(3) . ?
Fe1 N11 2.222(3) 10_655 ?
Fe1 N21 2.281(4) 10_655 ?
Fe1 N21 2.281(4) . ?
S1 C1 1.597(5) . ?
C1 N1 1.142(5) . ?
N11 C11 1.334(5) . ?
N11 C15 1.338(6) . ?
C11 C12 1.374(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(7) . ?
C13 C16 1.512(7) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N21 C21 1.336(6) . ?
N21 C25 1.337(6) . ?
C21 C22 1.372(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(7) . ?
C23 C26 1.511(7) . ?
C24 C25 1.366(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 10_655 ?
N1 Fe1 N11 90.23(14) . . ?
N1 Fe1 N11 89.77(14) 10_655 . ?
N1 Fe1 N11 89.77(14) . 10_655 ?
N1 Fe1 N11 90.23(14) 10_655 10_655 ?
N11 Fe1 N11 180.0 . 10_655 ?
N1 Fe1 N21 90.62(15) . 10_655 ?
N1 Fe1 N21 89.38(15) 10_655 10_655 ?
N11 Fe1 N21 89.34(13) . 10_655 ?
N11 Fe1 N21 90.66(13) 10_655 10_655 ?
N1 Fe1 N21 89.38(15) . . ?
N1 Fe1 N21 90.62(15) 10_655 . ?
N11 Fe1 N21 90.66(13) . . ?
N11 Fe1 N21 89.34(13) 10_655 . ?
N21 Fe1 N21 180.00(19) 10_655 . ?
N1 C1 S1 177.4(5) . . ?
C1 N1 Fe1 162.0(4) . . ?
C11 N11 C15 115.5(4) . . ?
C11 N11 Fe1 121.5(3) . . ?
C15 N11 Fe1 123.0(3) . . ?
N11 C11 C12 123.3(5) . . ?
N11 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 116.6(5) . . ?
C14 C13 C16 121.4(5) . . ?
C12 C13 C16 122.0(6) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N11 C15 C14 124.3(5) . . ?
N11 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N21 C25 114.9(4) . . ?
C21 N21 Fe1 121.2(3) . . ?
C25 N21 Fe1 123.9(3) . . ?
N21 C21 C22 124.2(5) . . ?
N21 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 116.0(5) . . ?
C22 C23 C26 121.7(6) . . ?
C24 C23 C26 122.3(5) . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N21 C25 C24 123.9(5) . . ?
N21 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_global_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1957539'
loop_
_audit_author_name
_audit_author_address
'Gianpiero Gallo'
;MPI for Solid State Research Stuttgart
Germany
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

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

_audit_creation_method           TOPAS

_chemical_name_common            ?
_chemical_formula_moiety         ' C14 H14 Fe N4 S2 '
_chemical_formula_sum            ' C14 H14 Fe N4 S2 '
_chemical_formula_weight         358.26

_cell_length_a                   11.2219(19)
_cell_length_b                   17.954(2)
_cell_length_c                   9.0559(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.725(7)
_cell_angle_gamma                90
_cell_volume                     1682.9(4)
_symmetry_space_group_name_H-M   P21/c
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14

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

_cell_formula_units_Z            4
_cell_measurement_temperature    298

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            brown

_exptl_crystal_density_diffrn    1.414

loop_
_atom_type_symbol
_atom_type_oxidation_number

Fe 2
C 4
N -3
S -2
H 1


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe 2 1 0.5 0.5 1 2.0(2)
Fe2 Fe 2 0.5 0.5 0 1 2.0(2)
S1 S 4 0.435(2) 0.4096(9) 0.757(2) 1 2.0(2)
C1 C 4 0.285(2) 0.4337(9) 0.652(2) 1 2.0(2)
N1 N 4 0.178(2) 0.4486(9) 0.578(2) 1 2.0(2)
S2 S 4 0.934(3) 0.3938(9) 0.284(3) 1 2.0(2)
C2 C 4 0.785(3) 0.4218(9) 0.184(3) 1 2.0(2)
N2 N 4 0.681(3) 0.4403(9) 0.110(3) 1 2.0(2)
N11 N 4 0.914(4) 0.4322(13) 0.624(4) 1 2.0(5)
C11 C 4 0.985(4) 0.4074(17) 0.771(4) 1 2.0(5)
H11 H 4 1.075(4) 0.420(2) 0.817(5) 1 2.0(5)
C12 C 4 0.934(5) 0.362(2) 0.857(5) 1 2.0(5)
H12 H 4 0.988(5) 0.344(3) 0.961(5) 1 2.0(5)
C13 C 4 0.800(5) 0.342(2) 0.789(6) 1 2.0(5)
C14 C 4 0.729(4) 0.370(2) 0.636(6) 1 2.0(5)
H14 H 4 0.639(4) 0.359(3) 0.585(6) 1 2.0(5)
C15 C 4 0.789(4) 0.4133(18) 0.560(5) 1 2.0(5)
H15 H 4 0.739(4) 0.431(2) 0.455(5) 1 2.0(5)
C16 C 4 0.738(6) 0.293(3) 0.875(7) 1 2.0(5)
H16 H 4 0.690(6) 0.324(4) 0.922(7) 1 2.0(5)
H17 H 4 0.684(7) 0.256(3) 0.805(8) 1 2.0(5)
H18 H 4 0.809(7) 0.268(3) 0.966(7) 1 2.0(5)
N21 N 4 0.415(3) 0.4249(13) 0.120(2) 1 2.0(5)
C21 C 4 0.470(4) 0.3589(15) 0.174(3) 1 2.0(5)
H21 H 4 0.546(4) 0.345(2) 0.158(4) 1 2.0(5)
C22 C 4 0.417(5) 0.3084(15) 0.250(5) 1 2.0(5)
H22 H 4 0.457(7) 0.2616(18) 0.285(6) 1 2.0(5)
C23 C 4 0.301(5) 0.3277(19) 0.274(4) 1 2.0(5)
C24 C 4 0.249(4) 0.397(2) 0.217(4) 1 2.0(5)
H24 H 4 0.173(4) 0.414(3) 0.231(4) 1 2.0(5)
C25 C 4 0.307(3) 0.4429(18) 0.142(3) 1 2.0(5)
H25 H 4 0.269(4) 0.490(2) 0.103(4) 1 2.0(5)
C26 C 4 0.239(7) 0.277(3) 0.355(6) 1 2.0(5)
H26 H 4 0.262(6) 0.292(3) 0.465(6) 1 2.0(5)
H27 H 4 0.148(7) 0.274(3) 0.297(7) 1 2.0(5)
H28 H 4 0.276(8) 0.225(2) 0.357(8) 1 2.0(5)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity

S1 C1 1.64(3) 1

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S1 C1 N1 178.0(18) 1_555 1_555 1_555


# Powder diffraction data for histogram  1
#==============================================================================
# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

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

_pd_instr_location               
; 
'Max Planck Institute for Solid State Research - Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Mo-tube
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_detector                 
; 
 MYTHEN II (Dectris)   
;
_diffrn_detector_type            'MYTHEN II (Dectris)'

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning


# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.3 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.7093
_diffrn_radiation_type           'Mo K\a'
_refine_ls_number_parameters     51
_pd_proc_ls_prof_R_factor        0.0205
_pd_proc_ls_prof_wR_factor       0.0268
_refine_ls_R_Fsqd_factor         0.0101
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_inc        0.015
_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        30
_pd_proc_2theta_range_inc        0.01
