# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_rubpyznox_p4132

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N6 O12 Ru Zn2'
_chemical_formula_weight         964.42

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'
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'
Zn Zn -1.5491 0.6778 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 4(1) 3 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'

_cell_length_a                   15.2853(5)
_cell_length_b                   15.2853(5)
_cell_length_c                   15.2853(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3571.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1661
_exptl_absorpt_correction_T_max  0.6042
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13207
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         72.35
_reflns_number_total             1193
_reflns_number_gt                1191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_number_reflns         1193
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_restrained_S_all      0.795
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.6250 0.8750 0.1250 0.00676(16) Uani 1 6 d S . .
Zn2 Zn 0.899858(18) 0.399858(18) 0.100142(18) 0.00995(18) Uani 1 3 d S . .
N1 N 0.75819(13) 0.88798(13) 0.12496(11) 0.0120(4) Uani 1 1 d . . .
C4 C 0.90647(15) 0.83449(18) 0.13007(16) 0.0228(5) Uani 1 1 d . . .
H4 H 0.9458 0.7864 0.1319 0.027 Uiso 1 1 calc R . .
C1 C 0.78942(13) 0.97133(14) 0.12498(14) 0.0113(4) Uani 1 1 d . . .
C5 C 0.81678(15) 0.82127(16) 0.12734(15) 0.0163(4) Uani 1 1 d . . .
H5 H 0.7954 0.7629 0.1271 0.020 Uiso 1 1 calc R . .
C2 C 0.87910(17) 0.98840(15) 0.12748(14) 0.0173(5) Uani 1 1 d . . .
H2 H 0.8997 1.0470 0.1274 0.021 Uiso 1 1 calc R . .
C3 C 0.93727(15) 0.92039(19) 0.13008(16) 0.0236(6) Uani 1 1 d . . .
H3 H 0.9984 0.9316 0.1319 0.028 Uiso 1 1 calc R . .
O2 O 0.89163(10) 0.53640(10) 0.11250(10) 0.0137(3) Uani 1 1 d . . .
O1 O 0.88602(10) 0.41169(9) 0.23661(9) 0.0112(3) Uani 1 1 d . . .
C6 C 0.8750 0.48913(13) 0.26087(13) 0.0101(6) Uani 1 2 d S . .
C7 C 0.8750 0.56141(13) 0.18859(13) 0.0088(6) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.00676(16) 0.00676(16) 0.00676(16) 0.00019(7) -0.00019(7) 0.00019(7)
Zn2 0.00995(18) 0.00995(18) 0.00995(18) -0.00006(10) -0.00006(10) 0.00006(10)
N1 0.0098(10) 0.0153(9) 0.0111(9) 0.0000(7) -0.0016(6) 0.0003(7)
C4 0.0115(11) 0.0332(14) 0.0238(12) 0.0031(11) -0.0010(9) 0.0036(9)
C1 0.0143(11) 0.0141(11) 0.0055(8) 0.0028(7) 0.0006(8) -0.0023(8)
C5 0.0104(11) 0.0188(12) 0.0196(10) 0.0024(9) -0.0001(8) -0.0001(8)
C2 0.0156(11) 0.0267(13) 0.0094(10) -0.0014(9) -0.0008(11) -0.0096(9)
C3 0.0098(11) 0.0431(16) 0.0181(11) -0.0031(10) -0.0007(9) -0.0096(11)
O2 0.0198(8) 0.0102(7) 0.0111(7) 0.0015(6) 0.0027(6) -0.0008(6)
O1 0.0162(8) 0.0091(7) 0.0082(7) 0.0005(5) -0.0011(5) 0.0007(6)
C6 0.0067(12) 0.0118(8) 0.0118(8) 0.0048(11) 0.0002(8) 0.0002(8)
C7 0.0078(12) 0.0094(8) 0.0094(8) 0.0001(11) -0.0013(8) -0.0013(8)

_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
Ru1 N1 2.0454(19) 24_565 ?
Ru1 N1 2.0454(19) 13_455 ?
Ru1 N1 2.0454(19) 6_566 ?
Ru1 N1 2.0454(19) 18_654 ?
Ru1 N1 2.0454(19) 12_664 ?
Ru1 N1 2.0454(19) . ?
Zn2 O2 2.0993(15) 8_645 ?
Zn2 O2 2.0993(15) 11_556 ?
Zn2 O2 2.0993(15) . ?
Zn2 O1 2.1045(14) . ?
Zn2 O1 2.1045(14) 8_645 ?
Zn2 O1 2.1045(14) 11_556 ?
N1 C5 1.358(3) . ?
N1 C1 1.361(3) . ?
C4 C5 1.386(3) . ?
C4 C3 1.395(4) . ?
C1 C2 1.396(3) . ?
C1 C1 1.472(4) 13_455 ?
C2 C3 1.368(4) . ?
O2 C7 1.2504(19) . ?
O1 C6 1.2518(19) . ?
C6 O1 1.2518(19) 19_655 ?
C6 C7 1.562(4) . ?
C7 O2 1.2504(19) 19_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
N1 Ru1 N1 95.55(7) 24_565 13_455 ?
N1 Ru1 N1 78.87(11) 24_565 6_566 ?
N1 Ru1 N1 172.16(10) 13_455 6_566 ?
N1 Ru1 N1 95.55(7) 24_565 18_654 ?
N1 Ru1 N1 95.55(7) 13_455 18_654 ?
N1 Ru1 N1 90.51(9) 6_566 18_654 ?
N1 Ru1 N1 172.16(10) 24_565 12_664 ?
N1 Ru1 N1 90.51(9) 13_455 12_664 ?
N1 Ru1 N1 95.55(7) 6_566 12_664 ?
N1 Ru1 N1 78.87(11) 18_654 12_664 ?
N1 Ru1 N1 90.51(9) 24_565 . ?
N1 Ru1 N1 78.87(11) 13_455 . ?
N1 Ru1 N1 95.55(7) 6_566 . ?
N1 Ru1 N1 172.16(10) 18_654 . ?
N1 Ru1 N1 95.55(7) 12_664 . ?
O2 Zn2 O2 98.26(5) 8_645 11_556 ?
O2 Zn2 O2 98.26(5) 8_645 . ?
O2 Zn2 O2 98.26(5) 11_556 . ?
O2 Zn2 O1 168.96(6) 8_645 . ?
O2 Zn2 O1 92.77(6) 11_556 . ?
O2 Zn2 O1 79.59(6) . . ?
O2 Zn2 O1 79.59(6) 8_645 8_645 ?
O2 Zn2 O1 168.96(6) 11_556 8_645 ?
O2 Zn2 O1 92.77(6) . 8_645 ?
O1 Zn2 O1 89.66(6) . 8_645 ?
O2 Zn2 O1 92.77(6) 8_645 11_556 ?
O2 Zn2 O1 79.59(6) 11_556 11_556 ?
O2 Zn2 O1 168.97(6) . 11_556 ?
O1 Zn2 O1 89.66(6) . 11_556 ?
O1 Zn2 O1 89.66(6) 8_645 11_556 ?
C5 N1 C1 118.15(18) . . ?
C5 N1 Ru1 125.71(16) . . ?
C1 N1 Ru1 116.11(14) . . ?
C5 C4 C3 118.1(2) . . ?
N1 C1 C2 121.31(18) . . ?
N1 C1 C1 114.46(11) . 13_455 ?
C2 C1 C1 124.21(13) . 13_455 ?
N1 C5 C4 122.9(2) . . ?
C3 C2 C1 119.8(2) . . ?
C2 C3 C4 119.7(2) . . ?
C7 O2 Zn2 113.57(15) . . ?
C6 O1 Zn2 112.86(14) . . ?
O1 C6 O1 125.3(3) . 19_655 ?
O1 C6 C7 117.33(13) . . ?
O1 C6 C7 117.34(13) 19_655 . ?
O2 C7 O2 127.6(3) 19_655 . ?
O2 C7 C6 116.20(14) 19_655 . ?
O2 C7 C6 116.20(14) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        72.35
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.440
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 936142'