# 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_xb9650_0m
_database_code_depnum_ccdc_archive 'CCDC 1526534'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-04-28 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         'Cu H4 K O10 P2 Ru'
_chemical_formula_sum            'Cu H4 K O10 P2 Ru'
_chemical_formula_weight         429.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6926(14)
_cell_length_b                   9.2965(17)
_cell_length_c                   11.949(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.301(3)
_cell_angle_gamma                90
_cell_volume                     845.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4575
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      24.23

_exptl_crystal_description       block
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.375
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    5.212
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1803
_exptl_absorpt_correction_T_max  0.2116
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4879
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.966
_diffrn_reflns_theta_max         27.912
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1927
_reflns_number_gt                1516
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0482P)²+1.1103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1927
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_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
O2 O -0.1262(5) 0.3973(4) 0.8271(3) 0.0169(9) Uani 1 1 d . . . . .
Ru1 Ru 0.14994(6) 0.49299(5) 1.03478(4) 0.01304(15) Uani 1 1 d . . . . .
Cu1 Cu 0.24189(10) 0.04343(8) 0.81726(7) 0.0187(2) Uani 1 1 d . . . . .
P1 P 0.05278(19) 0.33718(16) 0.80129(13) 0.0140(3) Uani 1 1 d . . . . .
P2 P 0.0720(2) 0.74083(16) 0.86309(14) 0.0167(3) Uani 1 1 d . . . . .
O9 O 0.4390(6) 0.4743(5) 1.1035(4) 0.0318(12) Uani 1 1 d . . . . .
H9A H 0.4586 0.5140 1.1682 0.048 Uiso 1 1 d R U . . .
H9B H 0.4672 0.3860 1.1095 0.048 Uiso 1 1 d R U . . .
K1 K 0.7375(3) 0.0887(2) 0.87100(16) 0.0525(5) Uani 1 1 d . . . . .
O5 O 0.2042(5) 0.6758(4) 0.9625(4) 0.0183(9) Uani 1 1 d . . . . .
O1 O 0.1985(5) 0.3881(4) 0.8977(3) 0.0174(9) Uani 1 1 d . . . . .
O4 O 0.0428(5) 0.1744(4) 0.8007(4) 0.0189(9) Uani 1 1 d . . . . .
O7 O 0.0787(6) 0.9037(4) 0.8715(4) 0.0244(10) Uani 1 1 d . . . . .
O6 O -0.1153(5) 0.6912(4) 0.8853(3) 0.0169(9) Uani 1 1 d . . . . .
O3 O 0.0867(5) 0.3942(4) 0.6873(3) 0.0180(9) Uani 1 1 d . . . . .
O8 O 0.1063(6) 0.6827(4) 0.7504(4) 0.0229(10) Uani 1 1 d . . . . .
O10 O 0.3749(8) 0.1310(6) 0.9880(5) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.3673 0.0764 1.0441 0.074 Uiso 1 1 d R U . . .
H10B H 0.3497 0.2178 1.0015 0.074 Uiso 1 1 d R 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
O2 P1 1.558(4) . ?
O2 Ru1 1.971(4) 3_567 ?
O2 K1 2.986(4) 2_556 ?
O2 K1 3.125(4) 1_455 ?
Ru1 O2 1.971(4) 3_567 ?
Ru1 O5 1.978(4) . ?
Ru1 O1 1.988(4) . ?
Ru1 O6 1.997(4) 3_567 ?
Ru1 O9 2.263(4) . ?
Ru1 Ru1 2.3399(10) 3_567 ?
Ru1 K1 4.048(2) 4_566 ?
Cu1 O3 1.920(4) 2_546 ?
Cu1 O4 1.944(4) . ?
Cu1 O7 1.979(4) 1_545 ?
Cu1 O8 1.992(4) 2_546 ?
Cu1 O10 2.296(5) . ?
Cu1 K1 3.904(2) 3_657 ?
Cu1 K1 4.045(2) 1_455 ?
P1 O4 1.515(4) . ?
P1 O3 1.519(4) . ?
P1 O1 1.560(4) . ?
P1 K1 3.535(2) 1_455 ?
P1 K1 3.656(2) 2_556 ?
P2 O8 1.508(4) . ?
P2 O7 1.518(4) . ?
P2 O5 1.569(4) . ?
P2 O6 1.572(4) . ?
P2 K1 3.662(3) 3_667 ?
P2 K1 3.684(3) 2_556 ?
K1 O4 2.725(4) 1_655 ?
K1 O10 2.859(7) 3_657 ?
K1 O5 2.949(5) 3_667 ?
K1 O8 2.959(5) 2_546 ?
K1 O2 2.986(4) 2_546 ?
K1 O3 3.078(4) 2_546 ?
K1 O2 3.125(4) 1_655 ?
K1 O7 3.137(5) 1_645 ?
K1 O7 3.196(5) 3_667 ?
K1 O6 3.215(5) 2_546 ?
K1 O10 3.320(7) . ?
K1 P1 3.535(2) 1_655 ?
O5 K1 2.949(5) 3_667 ?
O4 K1 2.725(4) 1_455 ?
O7 Cu1 1.979(4) 1_565 ?
O7 K1 3.137(5) 1_465 ?
O7 K1 3.196(5) 3_667 ?
O6 Ru1 1.997(4) 3_567 ?
O6 K1 3.215(5) 2_556 ?
O3 Cu1 1.920(4) 2_556 ?
O3 K1 3.078(4) 2_556 ?
O8 Cu1 1.992(4) 2_556 ?
O8 K1 2.959(5) 2_556 ?
O10 K1 2.860(7) 3_657 ?

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
P1 O2 Ru1 122.9(2) . 3_567 ?
P1 O2 K1 102.6(2) . 2_556 ?
Ru1 O2 K1 107.76(16) 3_567 2_556 ?
P1 O2 K1 91.79(17) . 1_455 ?
Ru1 O2 K1 105.10(16) 3_567 1_455 ?
K1 O2 K1 127.98(14) 2_556 1_455 ?
O2 Ru1 O5 88.39(17) 3_567 . ?
O2 Ru1 O1 174.37(16) 3_567 . ?
O5 Ru1 O1 89.15(17) . . ?
O2 Ru1 O6 90.46(16) 3_567 3_567 ?
O5 Ru1 O6 175.26(16) . 3_567 ?
O1 Ru1 O6 91.58(17) . 3_567 ?
O2 Ru1 O9 86.60(17) 3_567 . ?
O5 Ru1 O9 88.05(17) . . ?
O1 Ru1 O9 88.26(17) . . ?
O6 Ru1 O9 87.28(17) 3_567 . ?
O2 Ru1 Ru1 93.60(12) 3_567 3_567 ?
O5 Ru1 Ru1 93.24(12) . 3_567 ?
O1 Ru1 Ru1 91.59(11) . 3_567 ?
O6 Ru1 Ru1 91.43(11) 3_567 3_567 ?
O9 Ru1 Ru1 178.70(13) . 3_567 ?
O2 Ru1 K1 44.62(12) 3_567 4_566 ?
O5 Ru1 K1 125.38(13) . 4_566 ?
O1 Ru1 K1 134.56(12) . 4_566 ?
O6 Ru1 K1 51.62(12) 3_567 4_566 ?
O9 Ru1 K1 67.14(13) . 4_566 ?
Ru1 Ru1 K1 112.16(4) 3_567 4_566 ?
O3 Cu1 O4 169.64(18) 2_546 . ?
O3 Cu1 O7 90.32(18) 2_546 1_545 ?
O4 Cu1 O7 85.22(18) . 1_545 ?
O3 Cu1 O8 90.75(18) 2_546 2_546 ?
O4 Cu1 O8 92.93(18) . 2_546 ?
O7 Cu1 O8 175.06(19) 1_545 2_546 ?
O3 Cu1 O10 93.54(18) 2_546 . ?
O4 Cu1 O10 96.41(18) . . ?
O7 Cu1 O10 99.4(2) 1_545 . ?
O8 Cu1 O10 85.3(2) 2_546 . ?
O3 Cu1 K1 82.30(13) 2_546 3_657 ?
O4 Cu1 K1 102.53(13) . 3_657 ?
O7 Cu1 K1 54.65(14) 1_545 3_657 ?
O8 Cu1 K1 130.28(13) 2_546 3_657 ?
O10 Cu1 K1 46.53(18) . 3_657 ?
O3 Cu1 K1 139.27(13) 2_546 1_455 ?
O4 Cu1 K1 36.04(12) . 1_455 ?
O7 Cu1 K1 49.31(13) 1_545 1_455 ?
O8 Cu1 K1 128.97(13) 2_546 1_455 ?
O10 Cu1 K1 97.85(17) . 1_455 ?
K1 Cu1 K1 77.82(5) 3_657 1_455 ?
O4 P1 O3 111.1(2) . . ?
O4 P1 O2 108.3(2) . . ?
O3 P1 O2 108.9(2) . . ?
O4 P1 O1 109.7(2) . . ?
O3 P1 O1 111.0(2) . . ?
O2 P1 O1 107.8(2) . . ?
O4 P1 K1 46.56(17) . 1_455 ?
O3 P1 K1 130.68(17) . 1_455 ?
O2 P1 K1 62.09(16) . 1_455 ?
O1 P1 K1 117.94(17) . 1_455 ?
O4 P1 K1 127.58(17) . 2_556 ?
O3 P1 K1 56.08(16) . 2_556 ?
O2 P1 K1 52.86(16) . 2_556 ?
O1 P1 K1 122.49(17) . 2_556 ?
K1 P1 K1 99.59(4) 1_455 2_556 ?
O8 P2 O7 114.1(3) . . ?
O8 P2 O5 111.1(2) . . ?
O7 P2 O5 108.8(2) . . ?
O8 P2 O6 109.1(2) . . ?
O7 P2 O6 107.8(2) . . ?
O5 P2 O6 105.6(2) . . ?
O8 P2 K1 146.07(19) . 3_667 ?
O7 P2 K1 60.35(19) . 3_667 ?
O5 P2 K1 51.35(16) . 3_667 ?
O6 P2 K1 104.03(17) . 3_667 ?
O8 P2 K1 50.36(18) . 2_556 ?
O7 P2 K1 116.4(2) . 2_556 ?
O5 P2 K1 134.75(16) . 2_556 ?
O6 P2 K1 60.49(16) . 2_556 ?
K1 P2 K1 163.49(8) 3_667 2_556 ?
O4 K1 O10 137.53(17) 1_655 3_657 ?
O4 K1 O5 86.38(13) 1_655 3_667 ?
O10 K1 O5 99.35(14) 3_657 3_667 ?
O4 K1 O8 120.76(14) 1_655 2_546 ?
O10 K1 O8 100.09(15) 3_657 2_546 ?
O5 K1 O8 98.59(13) 3_667 2_546 ?
O4 K1 O2 95.23(13) 1_655 2_546 ?
O10 K1 O2 87.99(14) 3_657 2_546 ?
O5 K1 O2 167.28(14) 3_667 2_546 ?
O8 K1 O2 69.74(12) 2_546 2_546 ?
O4 K1 O3 143.94(13) 1_655 2_546 ?
O10 K1 O3 53.82(14) 3_657 2_546 ?
O5 K1 O3 128.91(13) 3_667 2_546 ?
O8 K1 O3 54.90(11) 2_546 2_546 ?
O2 K1 O3 48.74(11) 2_546 2_546 ?
O4 K1 O2 49.82(11) 1_655 1_655 ?
O10 K1 O2 153.13(15) 3_657 1_655 ?
O5 K1 O2 53.80(12) 3_667 1_655 ?
O8 K1 O2 86.79(12) 2_546 1_655 ?
O2 K1 O2 118.60(8) 2_546 1_655 ?
O3 K1 O2 141.44(13) 2_546 1_655 ?
O4 K1 O7 53.32(12) 1_655 1_645 ?
O10 K1 O7 86.07(15) 3_657 1_645 ?
O5 K1 O7 111.10(12) 3_667 1_645 ?
O8 K1 O7 148.35(14) 2_546 1_645 ?
O2 K1 O7 79.58(12) 2_546 1_645 ?
O3 K1 O7 109.21(13) 2_546 1_645 ?
O2 K1 O7 101.69(11) 1_655 1_645 ?
O4 K1 O7 90.52(13) 1_655 3_667 ?
O10 K1 O7 65.04(13) 3_657 3_667 ?
O5 K1 O7 48.02(11) 3_667 3_667 ?
O8 K1 O7 134.86(13) 2_546 3_667 ?
O2 K1 O7 144.36(13) 2_546 3_667 ?
O3 K1 O7 117.52(12) 2_546 3_667 ?
O2 K1 O7 91.65(11) 1_655 3_667 ?
O7 K1 O7 75.91(14) 1_645 3_667 ?
O4 K1 O6 76.48(12) 1_655 2_546 ?
O10 K1 O6 134.51(14) 3_657 2_546 ?
O5 K1 O6 114.68(13) 3_667 2_546 ?
O8 K1 O6 47.75(11) 2_546 2_546 ?
O2 K1 O6 53.89(11) 2_546 2_546 ?
O3 K1 O6 80.95(11) 2_546 2_546 ?
O2 K1 O6 68.10(11) 1_655 2_546 ?
O7 K1 O6 107.08(13) 1_645 2_546 ?
O7 K1 O6 159.75(12) 3_667 2_546 ?
O4 K1 O10 155.40(16) 1_655 . ?
O10 K1 O10 59.52(17) 3_657 . ?
O5 K1 O10 71.51(13) 3_667 . ?
O8 K1 O10 54.94(13) 2_546 . ?
O2 K1 O10 104.03(13) 2_546 . ?
O3 K1 O10 57.46(13) 2_546 . ?
O2 K1 O10 106.53(14) 1_655 . ?
O7 K1 O10 144.89(15) 1_645 . ?
O7 K1 O10 82.74(13) 3_667 . ?
O6 K1 O10 102.60(13) 2_546 . ?
O4 K1 P1 23.81(9) 1_655 1_655 ?
O10 K1 P1 151.84(14) 3_657 1_655 ?
O5 K1 P1 68.34(9) 3_667 1_655 ?
O8 K1 P1 106.64(11) 2_546 1_655 ?
O2 K1 P1 109.30(10) 2_546 1_655 ?
O3 K1 P1 153.10(10) 2_546 1_655 ?
O2 K1 P1 26.13(8) 1_655 1_655 ?
O7 K1 P1 75.89(9) 1_645 1_655 ?
O7 K1 P1 89.38(9) 3_667 1_655 ?
O6 K1 P1 72.43(8) 2_546 1_655 ?
O10 K1 P1 131.96(13) . 1_655 ?
P2 O5 Ru1 120.5(2) . . ?
P2 O5 K1 104.09(19) . 3_667 ?
Ru1 O5 K1 111.39(18) . 3_667 ?
P1 O1 Ru1 123.8(2) . . ?
P1 O4 Cu1 125.9(2) . . ?
P1 O4 K1 109.6(2) . 1_455 ?
Cu1 O4 K1 119.14(18) . 1_455 ?
P2 O7 Cu1 130.5(3) . 1_565 ?
P2 O7 K1 121.7(2) . 1_465 ?
Cu1 O7 K1 102.11(16) 1_565 1_465 ?
P2 O7 K1 95.3(2) . 3_667 ?
Cu1 O7 K1 95.02(17) 1_565 3_667 ?
K1 O7 K1 104.09(14) 1_465 3_667 ?
P2 O6 Ru1 121.4(2) . 3_567 ?
P2 O6 K1 94.33(19) . 2_556 ?
Ru1 O6 K1 99.25(15) 3_567 2_556 ?
P1 O3 Cu1 119.0(2) . 2_556 ?
P1 O3 K1 99.74(19) . 2_556 ?
Cu1 O3 K1 96.11(16) 2_556 2_556 ?
P2 O8 Cu1 141.6(3) . 2_556 ?
P2 O8 K1 106.5(2) . 2_556 ?
Cu1 O8 K1 98.26(16) 2_556 2_556 ?
Cu1 O10 K1 97.8(2) . 3_657 ?
Cu1 O10 K1 82.94(18) . . ?
K1 O10 K1 120.48(17) 3_657 . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.188



