# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_scd
_database_code_depnum_ccdc_archive 'CCDC 1543612'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-07-25 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         'C14 H10 Cd N6 S2'
_chemical_formula_sum            'C14 H10 Cd N6 S2'
_chemical_formula_weight         438.81

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'
Cd Cd -0.8075 1.2024 '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'

_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                   5.8851(4)
_cell_length_b                   8.2150(6)
_cell_length_c                   10.0094(8)
_cell_angle_alpha                69.796(3)
_cell_angle_beta                 73.995(3)
_cell_angle_gamma                79.063(3)
_cell_volume                     434.13(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    230
_cell_measurement_theta_min      7.51
_cell_measurement_theta_max      20.57

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5742
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         24.857
_diffrn_reflns_theta_full        24.857
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1485
_reflns_number_gt                1392
_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       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_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)+(0.0603P)²+1.0661P] 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         1485
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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
Cd1 Cd 0.5000 0.0000 0.5000 0.0394(3) Uani 1 2 d S . P . .
S1 S 1.1320(3) 0.0717(2) 0.71636(18) 0.0511(4) Uani 1 1 d . . . . .
N1 N 0.4457(10) 0.2899(6) 0.3423(6) 0.0471(12) Uani 1 1 d . . . . .
N2 N 0.5217(11) 0.9177(7) 0.0486(6) 0.0510(13) Uani 1 1 d . . . . .
N3 N 0.7521(9) 0.0871(7) 0.5932(6) 0.0478(13) Uani 1 1 d . . . . .
C1 C 0.5765(14) 0.4069(9) 0.3373(9) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.6830 0.3729 0.3979 0.076 Uiso 1 1 calc R U . . .
C2 C 0.5629(14) 0.5765(9) 0.2469(8) 0.0615(19) Uani 1 1 d . . . . .
H2 H 0.6602 0.6537 0.2464 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4054(11) 0.6314(8) 0.1574(7) 0.0436(14) Uani 1 1 d . . . . .
C4 C 0.2659(14) 0.5111(9) 0.1646(9) 0.0613(19) Uani 1 1 d . . . . .
H4 H 0.1537 0.5430 0.1079 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2924(13) 0.3441(8) 0.2554(8) 0.0582(19) Uani 1 1 d . . . . .
H5 H 0.1986 0.2640 0.2567 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3866(13) 0.8121(8) 0.0584(7) 0.0498(16) Uani 1 1 d . . . . .
H6 H 0.2727 0.8475 0.0027 0.060 Uiso 1 1 calc R U . . .
C7 C 0.9112(10) 0.0798(7) 0.6417(6) 0.0361(12) Uani 1 1 d . . . . .


_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 N3 2.283(5) 2_656 ?
Cd1 N3 2.283(5) . ?
Cd1 N1 2.379(5) . ?
Cd1 N1 2.379(5) 2_656 ?
Cd1 S1 2.7455(17) 1_455 ?
Cd1 S1 2.7455(17) 2_756 ?
S1 C7 1.650(6) . ?
S1 Cd1 2.7455(17) 1_655 ?
N1 C1 1.321(8) . ?
N1 C5 1.335(8) . ?
N2 C6 1.247(8) . ?
N2 N2 1.392(10) 2_675 ?
N3 C7 1.151(8) . ?
C1 C2 1.376(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 C6 1.477(8) . ?
C4 C5 1.367(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?

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
N3 Cd1 N3 180.0 2_656 . ?
N3 Cd1 N1 90.34(19) 2_656 . ?
N3 Cd1 N1 89.66(19) . . ?
N3 Cd1 N1 89.66(19) 2_656 2_656 ?
N3 Cd1 N1 90.34(19) . 2_656 ?
N1 Cd1 N1 180.0 . 2_656 ?
N3 Cd1 S1 91.41(14) 2_656 1_455 ?
N3 Cd1 S1 88.59(14) . 1_455 ?
N1 Cd1 S1 91.11(13) . 1_455 ?
N1 Cd1 S1 88.89(13) 2_656 1_455 ?
N3 Cd1 S1 88.59(14) 2_656 2_756 ?
N3 Cd1 S1 91.41(14) . 2_756 ?
N1 Cd1 S1 88.89(13) . 2_756 ?
N1 Cd1 S1 91.11(13) 2_656 2_756 ?
S1 Cd1 S1 180.0 1_455 2_756 ?
C7 S1 Cd1 98.0(2) . 1_655 ?
C1 N1 C5 116.7(6) . . ?
C1 N1 Cd1 118.8(4) . . ?
C5 N1 Cd1 124.5(4) . . ?
C6 N2 N2 113.2(7) . 2_675 ?
C7 N3 Cd1 158.8(5) . . ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 117.0(6) . . ?
C4 C3 C6 121.6(6) . . ?
C2 C3 C6 121.4(6) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.4(6) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C3 120.7(6) . . ?
N2 C6 H6 119.6 . . ?
C3 C6 H6 119.6 . . ?
N3 C7 S1 177.8(6) . . ?

_refine_diff_density_max         1.486
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.141

