# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_DocenciaInorganica01642
_database_code_depnum_ccdc_archive 'CCDC 1516216'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Pd(LH)2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 Cl N4 O Pd0.50 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         409.08

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.627(4)
_cell_length_b                   5.7150(18)
_cell_length_c                   20.939(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.995(10)
_cell_angle_gamma                90
_cell_volume                     1743.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5278
_cell_measurement_theta_min      2.4965
_cell_measurement_theta_max      21.9934
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832

_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26868
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             3189
_reflns_number_gt                2251
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1297
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_number_reflns         3189
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.665
_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 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4391(3) 1.1616(8) 0.3988(2) 0.0594(11) Uani d . . . 1 . .
H H1 0.3834 1.2344 0.4044 0.071 Uiso calc U . R 1 . .
C C2 0.4337(3) 0.9777(8) 0.3524(2) 0.0588(11) Uani d . . . 1 . .
C C3 0.3567(3) 0.8951(11) 0.3168(2) 0.0762(13) Uani d . . . 1 . .
H H3 0.2979 0.9574 0.3161 0.091 Uiso calc U . R 1 . .
C C4 0.3822(4) 0.7046(10) 0.2825(2) 0.0803(15) Uani d . . . 1 . .
H H4 0.3437 0.615 0.2545 0.096 Uiso calc U . R 1 . .
C C5 0.4740(4) 0.6700(8) 0.2968(2) 0.0751(14) Uani d . . . 1 . .
H H5 0.5092 0.5525 0.2804 0.09 Uiso calc U . R 1 . .
C C6 0.6611(3) 1.2155(7) 0.46275(18) 0.0483(9) Uani d . . . 1 . .
C C7 0.7776(3) 0.9927(7) 0.4088(2) 0.0500(10) Uani d . . . 1 . .
C C8 0.7332(3) 0.7854(7) 0.39172(19) 0.0529(10) Uani d . . . 1 . .
H H8 0.6807 0.7425 0.4109 0.063 Uiso calc U . R 1 . .
C C9 0.7669(3) 0.6417(8) 0.3461(2) 0.0569(11) Uani d . . . 1 . .
H H9 0.7368 0.5032 0.3339 0.068 Uiso calc U . R 1 . .
C C10 0.8450(3) 0.7057(8) 0.31894(19) 0.0558(11) Uani d . . . 1 . .
C C11 0.8903(3) 0.9076(9) 0.3361(2) 0.0633(11) Uani d . . . 1 . .
H H11 0.9437 0.9471 0.3177 0.076 Uiso calc U . R 1 . .
C C12 0.8563(3) 1.0529(8) 0.3811(2) 0.0621(12) Uani d . . . 1 . .
H H12 0.8866 1.1916 0.3926 0.075 Uiso calc U . R 1 . .
C C13 0.8922(4) 0.7590(10) 0.5501(3) 0.108(2) Uani d . . . 1 . .
H H13A 0.925 0.8154 0.5154 0.162 Uiso calc U . R 1 . .
H H13B 0.8966 0.8716 0.5843 0.162 Uiso calc U . R 1 . .
H H13C 0.8289 0.7357 0.5353 0.162 Uiso calc U . R 1 . .
C C14 0.8670(5) 0.4479(12) 0.6393(3) 0.108(2) Uani d . . . 1 . .
H H14A 0.8041 0.4532 0.6219 0.162 Uiso calc U . R 1 . .
H H14B 0.8774 0.5667 0.6716 0.162 Uiso calc U . R 1 . .
H H14C 0.88 0.2971 0.6581 0.162 Uiso calc U . R 1 . .
Cl Cl1 0.88964(11) 0.5218(2) 0.26268(7) 0.0850(4) Uani d . . . 1 . .
N N1 0.5082(2) 1.2433(6) 0.43421(14) 0.0478(8) Uani d . . . 1 . .
N N2 0.5938(2) 1.1415(6) 0.42365(15) 0.0508(8) Uani d . . . 1 . .
N N3 0.5043(2) 0.8357(6) 0.33876(16) 0.0607(9) Uani d . . . 1 . .
H H3N 0.5602 0.8503 0.3547 0.073 Uiso calc U . R 1 . .
N N4 0.7481(2) 1.1417(6) 0.45659(16) 0.0583(9) Uani d . . . 1 . .
H H4N 0.7897 1.1912 0.4849 0.07 Uiso calc U . R 1 . .
O O1 0.9113(2) 0.3223(6) 0.52736(18) 0.0903(11) Uani d . . . 1 . .
Pd Pd1 0.5 1.5 0.5 0.04589(19) Uani d . P S 1 . .
S S1 0.65102(8) 1.4163(2) 0.52398(6) 0.0639(3) Uani d . . . 1 . .
S S2 0.93938(9) 0.4971(2) 0.57771(7) 0.0699(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.288(5) ?
C1 C2 . 1.428(6) ?
C2 N3 . 1.364(5) ?
C2 C3 . 1.378(6) ?
C3 C4 . 1.374(7) ?
C4 C5 . 1.364(7) ?
C5 N3 . 1.340(5) ?
C6 N2 . 1.296(5) ?
C6 N4 . 1.357(5) ?
C6 S1 . 1.736(4) ?
C7 C12 . 1.378(6) ?
C7 C8 . 1.383(5) ?
C7 N4 . 1.410(5) ?
C8 C9 . 1.383(5) ?
C9 C10 . 1.369(6) ?
C10 C11 . 1.363(6) ?
C10 Cl1 . 1.747(4) ?
C11 C12 . 1.380(6) ?
C13 S2 . 1.727(6) ?
C14 S2 . 1.761(7) ?
N1 N2 . 1.415(4) ?
N1 Pd1 . 2.023(3) ?
O1 S2 . 1.484(3) ?
Pd1 N1 3_686 2.023(3) ?
Pd1 S1 . 2.2731(12) ?
Pd1 S1 3_686 2.2731(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 130.7(4) ?
N3 C2 C3 . . 106.3(4) ?
N3 C2 C1 . . 125.6(4) ?
C3 C2 C1 . . 127.9(4) ?
C2 C3 C4 . . 108.0(5) ?
C5 C4 C3 . . 107.8(4) ?
N3 C5 C4 . . 107.8(4) ?
N2 C6 N4 . . 120.4(3) ?
N2 C6 S1 . . 125.0(3) ?
N4 C6 S1 . . 114.6(3) ?
C12 C7 C8 . . 119.7(4) ?
C12 C7 N4 . . 117.8(4) ?
C8 C7 N4 . . 122.4(4) ?
C7 C8 C9 . . 120.0(4) ?
C10 C9 C8 . . 119.2(4) ?
C11 C10 C9 . . 121.4(4) ?
C11 C10 Cl1 . . 119.1(3) ?
C9 C10 Cl1 . . 119.6(4) ?
C10 C11 C12 . . 119.6(4) ?
C7 C12 C11 . . 120.1(4) ?
C1 N1 N2 . . 115.0(3) ?
C1 N1 Pd1 . . 124.4(3) ?
N2 N1 Pd1 . . 120.7(2) ?
C6 N2 N1 . . 113.7(3) ?
C5 N3 C2 . . 110.1(4) ?
C6 N4 C7 . . 127.0(3) ?
N1 Pd1 N1 3_686 . 180.0 ?
N1 Pd1 S1 3_686 . 96.67(9) ?
N1 Pd1 S1 . . 83.33(9) ?
N1 Pd1 S1 3_686 3_686 83.33(9) ?
N1 Pd1 S1 . 3_686 96.67(9) ?
S1 Pd1 S1 . 3_686 180.0 ?
C6 S1 Pd1 . . 96.87(14) ?
O1 S2 C13 . . 105.5(3) ?
O1 S2 C14 . . 105.4(3) ?
C13 S2 C14 . . 97.8(3) ?



