# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_xray327
_database_code_depnum_ccdc_archive 'CCDC 1841955'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H12 Cr N4 S2'
_chemical_formula_moiety         'C14 H12 Cr N4 S2'
_chemical_formula_weight         352.39
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.911(2)
_cell_length_b                   7.6175(18)
_cell_length_c                   11.328(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.728(3)
_cell_angle_gamma                90.0000
_cell_volume                     674.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1844
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.41
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360.00
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.944

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5097
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1536
_reflns_number_gt                1376
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0691
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         1536
_refine_ls_number_parameters     121
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0385P)²+0.3710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
CR1 Cr 1.000000 1.000000 0.000000 0.01332(12) Uani 1 2 d S . P . .
S1 S 0.55377(6) 0.57356(7) 0.19651(4) 0.02829(15) Uani 1 1 d . . . . .
N1 N 0.4326(2) 0.6752(2) 0.08477(14) 0.0258(4) Uani 1 1 d . . . . .
N2 N 0.6257(2) 0.4036(2) 0.12602(15) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.4455(2) 0.5764(2) -0.01143(16) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.7467(2) 0.9022(2) 0.00764(16) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.8451(2) 0.7685(2) -0.03671(16) 0.0198(4) Uani 1 1 d . . . . .
C4 C 1.0067(2) 0.7228(2) 0.02719(16) 0.0196(4) Uani 1 1 d . . . . .
C5 C 1.0683(2) 0.8075(2) 0.13670(16) 0.0195(4) Uani 1 1 d . . . . .
C6 C 0.9691(2) 0.9394(3) 0.18111(15) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.8084(2) 0.9883(2) 0.11609(16) 0.0202(4) Uani 1 1 d . . . . .
H3 H 0.809(3) 0.716(3) -0.1112(19) 0.020(5) Uiso 1 1 d . . . . .
H2 H 0.649(3) 0.943(3) -0.0377(19) 0.020(5) Uiso 1 1 d . . . . .
H7 H 0.750(3) 1.080(3) 0.1421(19) 0.025(6) Uiso 1 1 d . . . . .
H6 H 1.015(3) 1.004(3) 0.252(2) 0.025(6) Uiso 1 1 d . . . . .
H5 H 1.178(3) 0.785(3) 0.1748(18) 0.022(5) Uiso 1 1 d . . . . .
H4 H 1.078(3) 0.651(3) -0.0038(19) 0.021(5) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
CR1 C4 2.1336(18) 3_775 ?
CR1 C4 2.1337(18) . ?
CR1 C5 2.1417(17) . ?
CR1 C5 2.1418(17) 3_775 ?
CR1 C2 2.1515(18) 3_775 ?
CR1 C2 2.1515(18) . ?
CR1 C3 2.1517(18) 3_775 ?
CR1 C3 2.1517(18) . ?
CR1 C6 2.1527(18) 3_775 ?
CR1 C6 2.1528(18) . ?
CR1 C7 2.1539(18) 3_775 ?
CR1 C7 2.1539(18) . ?
S1 N1 1.6587(16) . ?
S1 N2 1.6662(18) . ?
N1 C1 1.341(2) . ?
N2 C1 1.343(2) 3_665 ?
C1 N2 1.343(2) 3_665 ?
C1 C1 1.449(3) 3_665 ?
C2 C7 1.412(3) . ?
C2 C3 1.420(3) . ?
C2 H2 0.91(2) . ?
C3 C4 1.413(2) . ?
C3 H3 0.94(2) . ?
C4 C5 1.418(3) . ?
C4 H4 0.89(2) . ?
C5 C6 1.414(3) . ?
C5 H5 0.92(2) . ?
C6 C7 1.419(3) . ?
C6 H6 0.96(2) . ?
C7 H7 0.91(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 CR1 C4 180.0 3_775 . ?
C4 CR1 C5 141.27(7) 3_775 . ?
C4 CR1 C5 38.73(7) . . ?
C4 CR1 C5 38.73(7) 3_775 3_775 ?
C4 CR1 C5 141.27(7) . 3_775 ?
C5 CR1 C5 180.0 . 3_775 ?
C4 CR1 C2 69.78(7) 3_775 3_775 ?
C4 CR1 C2 110.22(7) . 3_775 ?
C5 CR1 C2 97.56(7) . 3_775 ?
C5 CR1 C2 82.44(7) 3_775 3_775 ?
C4 CR1 C2 110.22(7) 3_775 . ?
C4 CR1 C2 69.78(7) . . ?
C5 CR1 C2 82.43(7) . . ?
C5 CR1 C2 97.56(7) 3_775 . ?
C2 CR1 C2 180.0 3_775 . ?
C4 CR1 C3 38.51(7) 3_775 3_775 ?
C4 CR1 C3 141.49(7) . 3_775 ?
C5 CR1 C3 110.34(7) . 3_775 ?
C5 CR1 C3 69.66(7) 3_775 3_775 ?
C2 CR1 C3 38.53(7) 3_775 3_775 ?
C2 CR1 C3 141.47(7) . 3_775 ?
C4 CR1 C3 141.49(7) 3_775 . ?
C4 CR1 C3 38.51(7) . . ?
C5 CR1 C3 69.65(7) . . ?
C5 CR1 C3 110.34(7) 3_775 . ?
C2 CR1 C3 141.47(7) 3_775 . ?
C2 CR1 C3 38.53(7) . . ?
C3 CR1 C3 180.0 3_775 . ?
C4 CR1 C6 69.76(7) 3_775 3_775 ?
C4 CR1 C6 110.24(7) . 3_775 ?
C5 CR1 C6 141.56(7) . 3_775 ?
C5 CR1 C6 38.44(7) 3_775 3_775 ?
C2 CR1 C6 69.28(7) 3_775 3_775 ?
C2 CR1 C6 110.72(7) . 3_775 ?
C3 CR1 C6 82.22(7) 3_775 3_775 ?
C3 CR1 C6 97.78(7) . 3_775 ?
C4 CR1 C6 110.24(7) 3_775 . ?
C4 CR1 C6 69.76(7) . . ?
C5 CR1 C6 38.44(7) . . ?
C5 CR1 C6 141.56(7) 3_775 . ?
C2 CR1 C6 110.72(7) 3_775 . ?
C2 CR1 C6 69.28(7) . . ?
C3 CR1 C6 97.78(7) 3_775 . ?
C3 CR1 C6 82.22(7) . . ?
C6 CR1 C6 180.0 3_775 . ?
C4 CR1 C7 82.82(7) 3_775 3_775 ?
C4 CR1 C7 97.18(7) . 3_775 ?
C5 CR1 C7 110.25(7) . 3_775 ?
C5 CR1 C7 69.75(7) 3_775 3_775 ?
C2 CR1 C7 38.30(7) 3_775 3_775 ?
C2 CR1 C7 141.70(7) . 3_775 ?
C3 CR1 C7 69.58(7) 3_775 3_775 ?
C3 CR1 C7 110.42(7) . 3_775 ?
C6 CR1 C7 38.46(7) 3_775 3_775 ?
C6 CR1 C7 141.53(7) . 3_775 ?
C4 CR1 C7 97.18(7) 3_775 . ?
C4 CR1 C7 82.82(7) . . ?
C5 CR1 C7 69.75(7) . . ?
C5 CR1 C7 110.25(7) 3_775 . ?
C2 CR1 C7 141.70(7) 3_775 . ?
C2 CR1 C7 38.30(7) . . ?
C3 CR1 C7 110.42(7) 3_775 . ?
C3 CR1 C7 69.58(7) . . ?
C6 CR1 C7 141.54(7) 3_775 . ?
C6 CR1 C7 38.47(7) . . ?
C7 CR1 C7 180.0 3_775 . ?
N1 S1 N2 101.34(8) . . ?
C1 N1 S1 104.62(12) . . ?
C1 N2 S1 104.56(13) 3_665 . ?
N1 C1 N2 130.52(17) . 3_665 ?
N1 C1 C1 114.97(19) . 3_665 ?
N2 C1 C1 114.5(2) 3_665 3_665 ?
C7 C2 C3 120.35(17) . . ?
C7 C2 CR1 70.94(10) . . ?
C3 C2 CR1 70.75(10) . . ?
C7 C2 H2 118.7(14) . . ?
C3 C2 H2 120.5(14) . . ?
CR1 C2 H2 124.8(14) . . ?
C4 C3 C2 119.82(16) . . ?
C4 C3 CR1 70.05(10) . . ?
C2 C3 CR1 70.73(10) . . ?
C4 C3 H3 118.9(13) . . ?
C2 C3 H3 121.0(13) . . ?
CR1 C3 H3 127.6(13) . . ?
C3 C4 C5 120.03(17) . . ?
C3 C4 CR1 71.44(10) . . ?
C5 C4 CR1 70.94(10) . . ?
C3 C4 H4 121.5(14) . . ?
C5 C4 H4 118.0(14) . . ?
CR1 C4 H4 123.7(14) . . ?
C6 C5 C4 119.92(16) . . ?
C6 C5 CR1 71.20(10) . . ?
C4 C5 CR1 70.33(10) . . ?
C6 C5 H5 119.8(13) . . ?
C4 C5 H5 120.0(13) . . ?
CR1 C5 H5 125.4(13) . . ?
C5 C6 C7 120.26(16) . . ?
C5 C6 CR1 70.36(10) . . ?
C7 C6 CR1 70.81(10) . . ?
C5 C6 H6 119.9(14) . . ?
C7 C6 H6 119.6(14) . . ?
CR1 C6 H6 127.0(14) . . ?
C2 C7 C6 119.60(17) . . ?
C2 C7 CR1 70.76(10) . . ?
C6 C7 CR1 70.72(10) . . ?
C2 C7 H7 120.9(13) . . ?
C6 C7 H7 119.3(13) . . ?
CR1 C7 H7 126.9(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 S1 N1 C1 0.25(15) . . . . ?
N1 S1 N2 C1 -0.12(15) . . . 3_665 ?
S1 N1 C1 N2 180.00(18) . . . 3_665 ?
S1 N1 C1 C1 -0.3(2) . . . 3_665 ?
C7 C2 C3 C4 -0.8(3) . . . . ?
CR1 C2 C3 C4 51.91(15) . . . . ?
C7 C2 C3 CR1 -52.75(15) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
CR1 C3 C4 C5 53.71(15) . . . . ?
C2 C3 C4 CR1 -52.21(15) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
CR1 C4 C5 C6 53.08(15) . . . . ?
C3 C4 C5 CR1 -53.94(15) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
CR1 C5 C6 C7 52.24(15) . . . . ?
C4 C5 C6 CR1 -52.68(15) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
CR1 C2 C7 C6 -53.10(15) . . . . ?
C3 C2 C7 CR1 52.66(15) . . . . ?
C5 C6 C7 C2 1.1(3) . . . . ?
CR1 C6 C7 C2 53.11(15) . . . . ?
C5 C6 C7 CR1 -52.04(15) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties'
