# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_f:\seequzed\ru-cd
_database_code_depnum_ccdc_archive 'CCDC 965739'
_audit_update_record             
;
2013-10-10 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H9 Cd N3 O6 Ru0.50'
_chemical_formula_weight         526.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.8070(5)
_cell_length_b                   15.3580(3)
_cell_length_c                   23.9322(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.709(3)
_cell_angle_gamma                90.00
_cell_volume                     6503.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7686
_cell_measurement_theta_min      3.7460
_cell_measurement_theta_max      75.0330

_exptl_crystal_description       lamella
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    7.408
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.45393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18533
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         75.54
_reflns_number_total             6564
_reflns_number_gt                5591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6564
_refine_ls_number_parameters     258
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.980391(10) 0.575387(11) 0.540826(8) 0.02172(7) Uani 1 1 d . . .
Ru1 Ru 0.5000 0.430504(17) 0.2500 0.02213(8) Uani 1 2 d S . .
O1 O 0.4728(3) 0.8058(3) 0.4010(2) 0.1300(17) Uani 1 1 d U . .
O2 O 0.5856(3) 0.7992(3) 0.4377(3) 0.1339(17) Uani 1 1 d U . .
O3 O 0.86218(14) 0.5419(2) 0.47339(13) 0.0550(7) Uani 1 1 d . . .
O4 O 0.89367(14) 0.4474(2) 0.41715(15) 0.0599(8) Uani 1 1 d . . .
O5 O 0.51882(19) 0.0275(2) 0.39174(17) 0.0703(9) Uani 1 1 d U . .
O6 O 0.4973(2) 0.1118(3) 0.45727(13) 0.0934(13) Uani 1 1 d U . .
N1 N 0.50197(14) 0.52961(16) 0.30883(13) 0.0323(6) Uani 1 1 d . . .
N2 N 0.61373(14) 0.44065(16) 0.30779(12) 0.0275(5) Uani 1 1 d . . .
N3 N 0.49616(14) 0.32758(15) 0.30263(11) 0.0258(5) Uani 1 1 d . . .
C1 C 0.4425(2) 0.5727(2) 0.3072(2) 0.0476(10) Uani 1 1 d . . .
H1 H 0.3936 0.5504 0.2812 0.057 Uiso 1 1 calc R . .
C2 C 0.4475(2) 0.6468(3) 0.3404(2) 0.0555(11) Uani 1 1 d . . .
H2 H 0.4034 0.6749 0.3377 0.067 Uiso 1 1 calc R . .
C3 C 0.5178(2) 0.6794(3) 0.3777(2) 0.0537(10) Uani 1 1 d . . .
C4 C 0.5811(2) 0.6333(2) 0.3834(2) 0.0531(10) Uani 1 1 d . . .
H4 H 0.6304 0.6530 0.4112 0.064 Uiso 1 1 calc R . .
C5 C 0.57205(18) 0.5597(2) 0.34855(17) 0.0380(7) Uani 1 1 d . . .
C6 C 0.63454(17) 0.5069(2) 0.34975(15) 0.0339(7) Uani 1 1 d . . .
C7 C 0.70992(18) 0.5230(2) 0.38977(16) 0.0402(8) Uani 1 1 d . . .
H7 H 0.7235 0.5699 0.4187 0.048 Uiso 1 1 calc R . .
C8 C 0.76504(17) 0.4707(2) 0.38728(16) 0.0366(7) Uani 1 1 d . . .
C9 C 0.7435(2) 0.4033(2) 0.34516(17) 0.0409(8) Uani 1 1 d . . .
H9 H 0.7805 0.3664 0.3427 0.049 Uiso 1 1 calc R . .
C10 C 0.66816(18) 0.3895(2) 0.30653(15) 0.0346(7) Uani 1 1 d . . .
H10 H 0.6540 0.3421 0.2780 0.042 Uiso 1 1 calc R . .
C11 C 0.5259(3) 0.7637(3) 0.4110(3) 0.0827(15) Uani 1 1 d U . .
C12 C 0.84746(19) 0.4882(2) 0.43024(18) 0.0423(8) Uani 1 1 d . . .
C13 C 0.4950(2) 0.3332(2) 0.35867(14) 0.0409(8) Uani 1 1 d . . .
H13 H 0.4927 0.3892 0.3747 0.049 Uiso 1 1 calc R . .
C14 C 0.4969(2) 0.2614(3) 0.39278(15) 0.0497(10) Uani 1 1 d . . .
H14 H 0.4948 0.2678 0.4315 0.060 Uiso 1 1 calc R . .
C15 C 0.5018(2) 0.1795(2) 0.37138(16) 0.0426(8) Uani 1 1 d . . .
C16 C 0.50329(19) 0.1729(2) 0.31449(15) 0.0356(7) Uani 1 1 d . . .
H16 H 0.5068 0.1174 0.2984 0.043 Uiso 1 1 calc R . .
C17 C 0.49961(16) 0.24731(18) 0.28102(12) 0.0246(5) Uani 1 1 d . . .
C18 C 0.5065(3) 0.0986(3) 0.40934(19) 0.0651(12) Uani 1 1 d 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 O3 2.226(2) . ?
Cd1 O1 2.229(4) 7_666 ?
Cd1 O6 2.242(3) 3 ?
Cd1 O5 2.254(3) 7_656 ?
Cd1 O4 2.259(3) 5_766 ?
Cd1 O2 2.507(4) 7_666 ?
Cd1 C11 2.753(4) 7_666 ?
Cd1 Cd1 3.3389(3) 5_766 ?
Ru1 N3 2.044(2) . ?
Ru1 N3 2.044(2) 2_655 ?
Ru1 N2 2.052(2) 2_655 ?
Ru1 N2 2.052(2) . ?
Ru1 N1 2.062(3) . ?
Ru1 N1 2.062(3) 2_655 ?
O1 C11 1.164(6) . ?
O1 Cd1 2.229(4) 7_666 ?
O2 C11 1.193(6) . ?
O2 Cd1 2.507(4) 7_666 ?
O3 C12 1.249(4) . ?
O4 C12 1.260(4) . ?
O4 Cd1 2.259(3) 5_766 ?
O5 C18 1.232(6) . ?
O5 Cd1 2.254(3) 7_656 ?
O6 C18 1.256(6) . ?
O6 Cd1 2.242(3) 3_445 ?
N1 C1 1.336(4) . ?
N1 C5 1.363(4) . ?
N2 C10 1.346(4) . ?
N2 C6 1.356(4) . ?
N3 C17 1.350(4) . ?
N3 C13 1.355(4) . ?
C1 C2 1.367(5) . ?
C2 C3 1.367(5) . ?
C3 C4 1.394(5) . ?
C3 C11 1.490(5) . ?
C4 C5 1.368(4) . ?
C5 C6 1.469(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.378(5) . ?
C8 C9 1.372(5) . ?
C8 C12 1.512(4) . ?
C9 C10 1.373(5) . ?
C11 Cd1 2.753(4) 7_666 ?
C13 C14 1.363(5) . ?
C14 C15 1.379(5) . ?
C15 C16 1.379(4) . ?
C15 C18 1.518(5) . ?
C16 C17 1.379(4) . ?
C17 C17 1.492(5) 2_655 ?

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
O3 Cd1 O1 130.43(15) . 7_666 ?
O3 Cd1 O6 86.64(12) . 3 ?
O1 Cd1 O6 99.52(19) 7_666 3 ?
O3 Cd1 O5 91.36(12) . 7_656 ?
O1 Cd1 O5 105.10(19) 7_666 7_656 ?
O6 Cd1 O5 149.06(16) 3 7_656 ?
O3 Cd1 O4 151.45(10) . 5_766 ?
O1 Cd1 O4 77.46(14) 7_666 5_766 ?
O6 Cd1 O4 81.82(14) 3 5_766 ?
O5 Cd1 O4 85.50(12) 7_656 5_766 ?
O3 Cd1 O2 81.40(13) . 7_666 ?
O1 Cd1 O2 49.60(15) 7_666 7_666 ?
O6 Cd1 O2 106.97(19) 3 7_666 ?
O5 Cd1 O2 103.22(17) 7_656 7_666 ?
O4 Cd1 O2 126.96(13) 5_766 7_666 ?
O3 Cd1 C11 106.26(12) . 7_666 ?
O1 Cd1 C11 24.21(15) 7_666 7_666 ?
O6 Cd1 C11 101.71(18) 3 7_666 ?
O5 Cd1 C11 108.45(18) 7_656 7_666 ?
O4 Cd1 C11 101.63(12) 5_766 7_666 ?
O2 Cd1 C11 25.68(13) 7_666 7_666 ?
O3 Cd1 Cd1 82.02(7) . 5_766 ?
O1 Cd1 Cd1 142.41(13) 7_666 5_766 ?
O6 Cd1 Cd1 58.90(12) 3 5_766 ?
O5 Cd1 Cd1 90.23(10) 7_656 5_766 ?
O4 Cd1 Cd1 69.64(7) 5_766 5_766 ?
O2 Cd1 Cd1 158.83(12) 7_666 5_766 ?
C11 Cd1 Cd1 159.04(13) 7_666 5_766 ?
N3 Ru1 N3 78.67(13) . 2_655 ?
N3 Ru1 N2 98.08(10) . 2_655 ?
N3 Ru1 N2 88.68(10) 2_655 2_655 ?
N3 Ru1 N2 88.68(10) . . ?
N3 Ru1 N2 98.08(10) 2_655 . ?
N2 Ru1 N2 171.29(14) 2_655 . ?
N3 Ru1 N1 98.31(11) . . ?
N3 Ru1 N1 175.76(10) 2_655 . ?
N2 Ru1 N1 94.72(10) 2_655 . ?
N2 Ru1 N1 78.79(10) . . ?
N3 Ru1 N1 175.76(10) . 2_655 ?
N3 Ru1 N1 98.31(11) 2_655 2_655 ?
N2 Ru1 N1 78.79(10) 2_655 2_655 ?
N2 Ru1 N1 94.72(10) . 2_655 ?
N1 Ru1 N1 84.85(16) . 2_655 ?
C11 O1 Cd1 104.0(4) . 7_666 ?
C11 O2 Cd1 88.7(3) . 7_666 ?
C12 O3 Cd1 122.0(2) . . ?
C12 O4 Cd1 138.3(3) . 5_766 ?
C18 O5 Cd1 108.3(3) . 7_656 ?
C18 O6 Cd1 156.2(4) . 3_445 ?
C1 N1 C5 117.4(3) . . ?
C1 N1 Ru1 126.9(2) . . ?
C5 N1 Ru1 115.3(2) . . ?
C10 N2 C6 118.3(3) . . ?
C10 N2 Ru1 126.0(2) . . ?
C6 N2 Ru1 115.6(2) . . ?
C17 N3 C13 117.6(3) . . ?
C17 N3 Ru1 116.60(17) . . ?
C13 N3 Ru1 125.6(2) . . ?
N1 C1 C2 124.3(3) . . ?
C3 C2 C1 118.1(3) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C11 120.0(3) . . ?
C4 C3 C11 120.9(4) . . ?
C5 C4 C3 119.6(3) . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 114.3(3) . . ?
C4 C5 C6 124.4(3) . . ?
N2 C6 C7 121.3(3) . . ?
N2 C6 C5 115.2(3) . . ?
C7 C6 C5 123.4(3) . . ?
C8 C7 C6 119.6(3) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 C12 121.2(3) . . ?
C7 C8 C12 120.1(3) . . ?
C8 C9 C10 119.8(3) . . ?
N2 C10 C9 122.2(3) . . ?
O1 C11 O2 116.3(5) . . ?
O1 C11 C3 120.1(4) . . ?
O2 C11 C3 121.7(4) . . ?
O1 C11 Cd1 51.8(3) . 7_666 ?
O2 C11 Cd1 65.6(3) . 7_666 ?
C3 C11 Cd1 171.5(4) . 7_666 ?
O3 C12 O4 127.5(3) . . ?
O3 C12 C8 117.3(3) . . ?
O4 C12 C8 115.2(3) . . ?
N3 C13 C14 122.2(3) . . ?
C13 C14 C15 120.3(3) . . ?
C14 C15 C16 118.1(3) . . ?
C14 C15 C18 121.4(3) . . ?
C16 C15 C18 120.6(4) . . ?
C17 C16 C15 119.6(3) . . ?
N3 C17 C16 122.2(2) . . ?
N3 C17 C17 113.96(15) . 2_655 ?
C16 C17 C17 123.83(17) . 2_655 ?
O5 C18 O6 126.0(4) . . ?
O5 C18 C15 119.2(4) . . ?
O6 C18 C15 114.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        75.54
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.078

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.001 -0.015 0.001 3733.9 1225.4
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_PLAT230_f__seequzed_ru-cd   
;
PROBLEM: Hirshfeld Test Diff for    O1     --  C11     ..       10.8 su   
RESPONSE: It should due to tiny disorder of O1 and O2 atoms. We try to solve this problem, however, because the disorder is too slight, we failed to split these atoms.
;
# end Validation Reply Form
