# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_xb6351_0m
_database_code_depnum_ccdc_archive 'CCDC 1006085'
_audit_update_record             
;
2014-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H24 K Mg2 O12, C4 Cl2 O12 Ru2, 4(H2 O)'
_chemical_formula_sum            'C4 H32 Cl2 K Mg2 O28 Ru2'
_chemical_formula_weight         889.06

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'
Mg Mg 0.0486 0.0363 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.6399(7)
_cell_length_b                   11.7048(7)
_cell_length_c                   11.8493(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.0600(10)
_cell_angle_gamma                90.00
_cell_volume                     1411.15(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             890
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_process_details   sadab

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'ω-π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6846
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2484
_reflns_number_gt                2305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0475P)²+6.3109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2484
_refine_ls_number_parameters     238
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.089
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.98885(3) 0.05410(3) 0.41587(3) 0.01494(17) Uani 1 1 d . . .
Mg1 Mg 0.63208(16) 0.44150(13) 0.28044(15) 0.0214(4) Uani 1 1 d . . .
K1 K 1.0025(3) 0.3974(2) 0.3803(3) 0.0485(7) Uani 0.50 1 d P . .
Cl1 Cl 0.97695(12) 0.17705(11) 0.22993(11) 0.0282(3) Uani 1 1 d . . .
C1 C 1.1747(4) 0.1503(4) 0.6669(4) 0.0192(9) Uani 1 1 d . . .
C2 C 1.2063(4) -0.1079(4) 0.5052(4) 0.0200(10) Uani 1 1 d . . .
O1 O 1.1159(3) 0.1697(3) 0.5427(3) 0.0212(7) Uani 1 1 d . . .
O2 O 1.1382(3) 0.0620(3) 0.7094(3) 0.0219(7) Uani 1 1 d . . .
O3 O 1.2654(3) 0.2148(3) 0.7439(3) 0.0247(7) Uani 1 1 d . . .
O4 O 1.1430(3) -0.0292(3) 0.4189(3) 0.0217(7) Uani 1 1 d . . .
O5 O 1.1645(3) -0.1368(3) 0.5854(3) 0.0206(7) Uani 1 1 d . . .
O6 O 1.3071(3) -0.1524(3) 0.5118(3) 0.0287(8) Uani 1 1 d . . .
O7 O 0.5454(4) 0.3302(3) 0.3528(4) 0.0317(8) Uani 1 1 d D . .
O8 O 0.4659(4) 0.4439(3) 0.1038(4) 0.0379(10) Uani 1 1 d D . .
O9 O 0.7066(4) 0.3107(3) 0.2226(4) 0.0397(10) Uani 1 1 d D . .
O10 O 0.8054(4) 0.4336(3) 0.4607(4) 0.0406(10) Uani 1 1 d . . .
H10A H 0.8034 0.3786 0.5066 0.049 Uiso 1 1 d R . .
H10B H 0.8186 0.4958 0.5022 0.049 Uiso 1 1 d R . .
O11 O 0.7357(4) 0.5511(3) 0.2267(4) 0.0345(9) Uani 1 1 d D . .
O12 O 0.5620(4) 0.5809(3) 0.3304(4) 0.0369(9) Uani 1 1 d D . .
O13 O 0.6350(5) 0.0604(5) 0.1163(5) 0.0602(14) Uani 1 1 d D . .
O14 O 0.3133(4) 0.2503(3) 0.4934(4) 0.0327(8) Uani 1 1 d D . .
H7A H 0.463(2) 0.325(7) 0.309(7) 0.07(3) Uiso 1 1 d D . .
H8A H 0.431(6) 0.506(3) 0.067(6) 0.047(19) Uiso 1 1 d D . .
H9A H 0.727(7) 0.246(3) 0.258(6) 0.05(2) Uiso 1 1 d D . .
H11A H 0.775(5) 0.536(5) 0.184(5) 0.035(17) Uiso 1 1 d D . .
H12A H 0.623(6) 0.621(7) 0.390(6) 0.09(3) Uiso 1 1 d D . .
H13A H 0.707(4) 0.025(6) 0.146(7) 0.06(2) Uiso 1 1 d D . .
H14A H 0.288(7) 0.273(6) 0.416(3) 0.05(2) Uiso 1 1 d D . .
H7B H 0.586(7) 0.269(4) 0.388(7) 0.07(2) Uiso 1 1 d D . .
H8B H 0.435(7) 0.383(4) 0.062(6) 0.06(2) Uiso 1 1 d D . .
H9B H 0.720(7) 0.320(6) 0.159(4) 0.05(2) Uiso 1 1 d D . .
H11B H 0.738(8) 0.622(2) 0.240(8) 0.07(2) Uiso 1 1 d D . .
H12B H 0.492(4) 0.574(5) 0.333(6) 0.040(18) Uiso 1 1 d D . .
H13B H 0.615(8) 0.079(7) 0.040(4) 0.08(3) Uiso 1 1 d D . .
H14B H 0.238(4) 0.241(7) 0.487(8) 0.07(3) Uiso 1 1 d 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
Ru1 O5 2.024(3) 3_756 ?
Ru1 O2 2.026(3) 3_756 ?
Ru1 O4 2.027(3) . ?
Ru1 O1 2.029(3) . ?
Ru1 Ru1 2.2679(7) 3_756 ?
Ru1 Cl1 2.5785(12) . ?
Ru1 K1 4.004(3) 2_745 ?
Ru1 K1 4.052(3) . ?
Mg1 O12 2.036(4) . ?
Mg1 O9 2.035(4) . ?
Mg1 O8 2.047(4) . ?
Mg1 O11 2.062(4) . ?
Mg1 O7 2.071(4) . ?
Mg1 O10 2.111(4) . ?
Mg1 K1 3.911(3) . ?
K1 O10 2.894(5) 3_766 ?
K1 O10 2.911(5) . ?
K1 Cl1 3.066(3) . ?
K1 O2 3.151(5) 4_565 ?
K1 O1 3.175(4) . ?
K1 O9 3.183(5) . ?
K1 O4 3.216(5) 2_755 ?
K1 O11 3.271(5) . ?
K1 Cl1 3.575(3) 2_755 ?
K1 K1 3.739(5) 3_766 ?
K1 Ru1 4.004(3) 2_755 ?
K1 H11A 3.01(6) . ?
Cl1 K1 3.575(3) 2_745 ?
C1 O3 1.257(6) . ?
C1 O1 1.307(5) . ?
C1 O2 1.308(5) . ?
C2 O6 1.251(6) . ?
C2 O4 1.306(6) . ?
C2 O5 1.306(6) . ?
O2 Ru1 2.026(3) 3_756 ?
O2 K1 3.151(5) 4_566 ?
O4 K1 3.216(5) 2_745 ?
O5 Ru1 2.024(3) 3_756 ?
O7 H7A 0.84(2) . ?
O7 H7B 0.85(2) . ?
O8 H8A 0.84(2) . ?
O8 H8B 0.84(2) . ?
O9 H9A 0.84(2) . ?
O9 H9B 0.85(2) . ?
O10 K1 2.894(5) 3_766 ?
O10 H10A 0.8501 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.84(2) . ?
O11 H11B 0.85(2) . ?
O12 H12A 0.85(2) . ?
O12 H12B 0.83(2) . ?
O13 H13A 0.84(2) . ?
O13 H13B 0.84(2) . ?
O14 H14A 0.85(2) . ?
O14 H14B 0.85(2) . ?

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
O5 Ru1 O2 89.32(13) 3_756 3_756 ?
O5 Ru1 O4 179.46(12) 3_756 . ?
O2 Ru1 O4 90.87(14) 3_756 . ?
O5 Ru1 O1 90.55(13) 3_756 . ?
O2 Ru1 O1 179.49(12) 3_756 . ?
O4 Ru1 O1 89.25(13) . . ?
O5 Ru1 Ru1 89.86(9) 3_756 3_756 ?
O2 Ru1 Ru1 90.06(9) 3_756 3_756 ?
O4 Ru1 Ru1 89.64(9) . 3_756 ?
O1 Ru1 Ru1 89.46(9) . 3_756 ?
O5 Ru1 Cl1 92.61(9) 3_756 . ?
O2 Ru1 Cl1 91.77(9) 3_756 . ?
O4 Ru1 Cl1 87.88(9) . . ?
O1 Ru1 Cl1 88.72(9) . . ?
Ru1 Ru1 Cl1 176.94(4) 3_756 . ?
O5 Ru1 K1 127.60(10) 3_756 2_745 ?
O2 Ru1 K1 51.00(10) 3_756 2_745 ?
O4 Ru1 K1 52.86(10) . 2_745 ?
O1 Ru1 K1 129.40(10) . 2_745 ?
Ru1 Ru1 K1 118.29(4) 3_756 2_745 ?
Cl1 Ru1 K1 61.35(5) . 2_745 ?
O5 Ru1 K1 66.66(10) 3_756 . ?
O2 Ru1 K1 129.82(10) 3_756 . ?
O4 Ru1 K1 113.55(10) . . ?
O1 Ru1 K1 50.53(10) . . ?
Ru1 Ru1 K1 130.67(5) 3_756 . ?
Cl1 Ru1 K1 49.16(5) . . ?
K1 Ru1 K1 110.13(4) 2_745 . ?
O12 Mg1 O9 175.45(19) . . ?
O12 Mg1 O8 88.45(18) . . ?
O9 Mg1 O8 90.67(19) . . ?
O12 Mg1 O11 88.20(17) . . ?
O9 Mg1 O11 87.42(17) . . ?
O8 Mg1 O11 94.58(19) . . ?
O12 Mg1 O7 92.23(18) . . ?
O9 Mg1 O7 92.25(17) . . ?
O8 Mg1 O7 91.36(18) . . ?
O11 Mg1 O7 174.06(19) . . ?
O12 Mg1 O10 93.54(18) . . ?
O9 Mg1 O10 87.36(18) . . ?
O8 Mg1 O10 178.00(19) . . ?
O11 Mg1 O10 85.70(18) . . ?
O7 Mg1 O10 88.36(17) . . ?
O12 Mg1 K1 123.79(14) . . ?
O9 Mg1 K1 54.22(14) . . ?
O8 Mg1 K1 131.80(16) . . ?
O11 Mg1 K1 56.71(13) . . ?
O7 Mg1 K1 118.60(13) . . ?
O10 Mg1 K1 46.93(13) . . ?
O10 K1 O10 99.81(13) 3_766 . ?
O10 K1 Cl1 141.21(13) 3_766 . ?
O10 K1 Cl1 116.31(12) . . ?
O10 K1 O2 81.08(12) 3_766 4_565 ?
O10 K1 O2 155.40(15) . 4_565 ?
Cl1 K1 O2 71.99(9) . 4_565 ?
O10 K1 O1 102.52(13) 3_766 . ?
O10 K1 O1 94.91(13) . . ?
Cl1 K1 O1 62.64(8) . . ?
O2 K1 O1 108.98(11) 4_565 . ?
O10 K1 O9 150.93(14) 3_766 . ?
O10 K1 O9 55.84(11) . . ?
Cl1 K1 O9 67.60(9) . . ?
O2 K1 O9 114.09(14) 4_565 . ?
O1 K1 O9 95.80(12) . . ?
O10 K1 O4 111.20(14) 3_766 2_755 ?
O10 K1 O4 104.21(12) . 2_755 ?
Cl1 K1 O4 74.56(9) . 2_755 ?
O2 K1 O4 53.93(10) 4_565 2_755 ?
O1 K1 O4 137.20(12) . 2_755 ?
O9 K1 O4 66.29(11) . 2_755 ?
O10 K1 O11 102.18(13) 3_766 . ?
O10 K1 O11 54.28(11) . . ?
Cl1 K1 O11 109.97(12) . . ?
O2 K1 O11 101.32(13) 4_565 . ?
O1 K1 O11 143.30(12) . . ?
O9 K1 O11 52.02(11) . . ?
O4 K1 O11 52.45(10) 2_755 . ?
O10 K1 Cl1 56.23(9) 3_766 2_755 ?
O10 K1 Cl1 100.94(11) . 2_755 ?
Cl1 K1 Cl1 124.25(10) . 2_755 ?
O2 K1 Cl1 58.91(8) 4_565 2_755 ?
O1 K1 Cl1 155.23(10) . 2_755 ?
O9 K1 Cl1 108.83(11) . 2_755 ?
O4 K1 Cl1 56.32(8) 2_755 2_755 ?
O11 K1 Cl1 60.48(8) . 2_755 ?
O10 K1 K1 50.11(11) 3_766 3_766 ?
O10 K1 K1 49.69(10) . 3_766 ?
Cl1 K1 K1 161.51(15) . 3_766 ?
O2 K1 K1 126.02(13) 4_565 3_766 ?
O1 K1 K1 103.56(15) . 3_766 ?
O9 K1 K1 103.84(12) . 3_766 ?
O4 K1 K1 118.10(14) 2_755 3_766 ?
O11 K1 K1 73.06(11) . 3_766 ?
Cl1 K1 K1 73.60(9) 2_755 3_766 ?
O10 K1 Mg1 119.78(11) 3_766 . ?
O10 K1 Mg1 31.97(8) . . ?
Cl1 K1 Mg1 98.85(7) . . ?
O2 K1 Mg1 127.50(12) 4_565 . ?
O1 K1 Mg1 111.53(10) . . ?
O9 K1 Mg1 31.24(8) . . ?
O4 K1 Mg1 73.65(8) 2_755 . ?
O11 K1 Mg1 31.81(7) . . ?
Cl1 K1 Mg1 91.62(7) 2_755 . ?
K1 K1 Mg1 73.97(8) 3_766 . ?
O10 K1 Ru1 85.23(11) 3_766 2_755 ?
O10 K1 Ru1 125.44(12) . 2_755 ?
Cl1 K1 Ru1 84.99(8) . 2_755 ?
O2 K1 Ru1 29.98(7) 4_565 2_755 ?
O1 K1 Ru1 137.35(10) . 2_755 ?
O9 K1 Ru1 96.45(11) . 2_755 ?
O4 K1 Ru1 30.16(6) 2_755 2_755 ?
O11 K1 Ru1 71.45(9) . 2_755 ?
Cl1 K1 Ru1 39.27(4) 2_755 2_755 ?
K1 K1 Ru1 112.78(11) 3_766 2_755 ?
Mg1 K1 Ru1 99.66(8) . 2_755 ?
O10 K1 H11A 104.2(11) 3_766 . ?
O10 K1 H11A 68.7(5) . . ?
Cl1 K1 H11A 101.9(10) . . ?
O2 K1 H11A 87.2(5) 4_565 . ?
O1 K1 H11A 150.6(11) . . ?
O9 K1 H11A 54.8(11) . . ?
O4 K1 H11A 37.9(5) 2_755 . ?
O11 K1 H11A 14.7(4) . . ?
Cl1 K1 H11A 54.1(11) 2_755 . ?
K1 K1 H11A 84.6(8) 3_766 . ?
Mg1 K1 H11A 43.0(8) . . ?
Ru1 K1 H11A 57.6(6) 2_755 . ?
Ru1 Cl1 K1 91.33(7) . . ?
Ru1 Cl1 K1 79.38(6) . 2_745 ?
K1 Cl1 K1 167.88(5) . 2_745 ?
O3 C1 O1 120.5(4) . . ?
O3 C1 O2 120.7(4) . . ?
O1 C1 O2 118.8(4) . . ?
O6 C2 O4 119.9(4) . . ?
O6 C2 O5 121.1(4) . . ?
O4 C2 O5 119.0(4) . . ?
C1 O1 Ru1 120.8(3) . . ?
C1 O1 K1 131.7(3) . . ?
Ru1 O1 K1 99.91(12) . . ?
C1 O2 Ru1 120.4(3) . 3_756 ?
C1 O2 K1 119.1(3) . 4_566 ?
Ru1 O2 K1 99.02(13) 3_756 4_566 ?
C2 O4 Ru1 120.7(3) . . ?
C2 O4 K1 118.0(3) . 2_745 ?
Ru1 O4 K1 96.98(12) . 2_745 ?
C2 O5 Ru1 120.6(3) . 3_756 ?
Mg1 O7 H7A 115(6) . . ?
Mg1 O7 H7B 118(6) . . ?
H7A O7 H7B 116(8) . . ?
Mg1 O8 H8A 121(5) . . ?
Mg1 O8 H8B 121(5) . . ?
H8A O8 H8B 118(7) . . ?
Mg1 O9 K1 94.53(17) . . ?
Mg1 O9 H9A 124(5) . . ?
K1 O9 H9A 92(5) . . ?
Mg1 O9 H9B 119(5) . . ?
K1 O9 H9B 82(5) . . ?
H9A O9 H9B 116(7) . . ?
Mg1 O10 K1 133.27(19) . 3_766 ?
Mg1 O10 K1 101.10(17) . . ?
K1 O10 K1 80.19(13) 3_766 . ?
Mg1 O10 H10A 111.8 . . ?
K1 O10 H10A 110.7 3_766 . ?
K1 O10 H10A 111.7 . . ?
Mg1 O10 H10B 111.3 . . ?
K1 O10 H10B 34.1 3_766 . ?
K1 O10 H10B 111.3 . . ?
H10A O10 H10B 109.4 . . ?
Mg1 O11 K1 91.48(15) . . ?
Mg1 O11 H11A 128(4) . . ?
K1 O11 H11A 65(4) . . ?
Mg1 O11 H11B 122(5) . . ?
K1 O11 H11B 120(6) . . ?
H11A O11 H11B 110(7) . . ?
Mg1 O12 H12A 113(6) . . ?
Mg1 O12 H12B 118(5) . . ?
H12A O12 H12B 117(7) . . ?
H13A O13 H13B 106(8) . . ?
H14A O14 H14B 98(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.286
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_mgrucl
_database_code_depnum_ccdc_archive 'CCDC 1006086'
_audit_update_record             
;
2014-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H22 Cl K2 Mg2 O23 Ru2, 2(Cl)'
_chemical_formula_sum            'C4 H29 Cl3 K2 Mg2 O23 Ru2'
_chemical_formula_weight         880.58

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'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'F m m 2'
_symmetry_space_group_name_Hall  'F 2 -2'

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

_cell_length_a                   14.392(3)
_cell_length_b                   15.699(3)
_cell_length_c                   10.741(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2426.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7466
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_process_details   sadab

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'ω-π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6345
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         27.44
_reflns_number_total             1500
_reflns_number_gt                1482
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0312P)²+7.1798P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(4)
_refine_ls_number_reflns         1500
_refine_ls_number_parameters     94
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.088
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.0000 0.5000 0.48603(3) 0.00933(11) Uani 1 4 d S . .
Ru2 Ru 1.0000 0.5000 0.69584(3) 0.00997(11) Uani 1 4 d S . .
Mg1 Mg 0.7500 0.7500 0.74120(12) 0.0116(2) Uani 1 2 d S . .
K1 K 0.75552(14) 0.5000 0.84080(16) 0.0428(3) Uani 1 2 d S . .
Cl1 Cl 1.0000 0.5000 0.25026(17) 0.0251(4) Uani 1 4 d S . .
Cl2 Cl 0.0000 0.81740(8) 0.51486(11) 0.0315(3) Uani 1 2 d S . .
C1 C 0.86822(15) 0.62066(14) 0.5947(4) 0.0133(4) Uani 1 1 d U . .
O1 O 0.89813(13) 0.59164(11) 0.4882(2) 0.0152(4) Uani 1 1 d U . .
O2 O 0.80545(11) 0.67684(10) 0.5978(3) 0.0155(3) Uani 1 1 d U . .
O3 O 0.90138(13) 0.59050(14) 0.6976(2) 0.0170(4) Uani 1 1 d U . .
O4 O 1.0000 0.5000 0.9123(7) 0.056(2) Uani 1 4 d S . .
H4B H 0.9686 0.4501 0.9421 0.084 Uiso 0.25 1 d PR . .
H4C H 0.9686 0.5499 0.9421 0.084 Uiso 0.25 1 d PR . .
O5 O 0.79832(15) 0.67123(13) 0.88646(18) 0.0191(4) Uani 1 1 d . . .
H5A H 0.7701 0.6889 0.9643 0.023 Uiso 1 1 d R . .
H5B H 0.8651 0.6776 0.8944 0.023 Uiso 1 1 d R . .
O6 O 0.86891(16) 0.82215(14) 0.7502(2) 0.0282(5) Uani 1 1 d . . .
H6B H 0.9154 0.7977 0.6970 0.042 Uiso 1 1 d R . .
H6C H 0.8913 0.8230 0.8344 0.042 Uiso 1 1 d R . .
O7 O 0.8099(3) 0.5000 1.0905(6) 0.0571(10) Uani 1 2 d S . .
H7A H 0.8124 0.4490 1.1170 0.086 Uiso 0.50 1 d PR . .
H7B H 0.8631 0.5230 1.0971 0.086 Uiso 0.50 1 d PR . .


_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 O1 2.0541(18) 4_755 ?
Ru1 O1 2.0541(18) 3_565 ?
Ru1 O1 2.0541(18) 2_765 ?
Ru1 O1 2.0541(18) . ?
Ru1 Ru2 2.2535(6) . ?
Ru1 Cl1 2.5323(19) . ?
Ru1 K1 3.995(2) 10_664 ?
Ru1 K1 3.995(2) 9_554 ?
Ru2 O3 2.008(2) 4_755 ?
Ru2 O3 2.008(2) 3_565 ?
Ru2 O3 2.008(2) 2_765 ?
Ru2 O3 2.008(2) . ?
Ru2 O4 2.325(8) . ?
Ru2 K1 3.848(2) 2_765 ?
Ru2 K1 3.848(2) . ?
Mg1 O6 2.055(2) . ?
Mg1 O6 2.055(2) 14_665 ?
Mg1 O2 2.081(3) . ?
Mg1 O2 2.081(3) 14_665 ?
Mg1 O5 2.109(2) 14_665 ?
Mg1 O5 2.109(2) . ?
Mg1 K1 4.0687(9) 14_665 ?
Mg1 K1 4.0687(9) . ?
K1 O7 2.794(7) . ?
K1 O5 2.801(2) . ?
K1 O5 2.801(2) 3_565 ?
K1 O7 2.848(7) 10_664 ?
K1 O3 2.965(3) . ?
K1 O3 2.965(3) 3_565 ?
K1 O1 3.077(3) 10_665 ?
K1 O1 3.077(3) 12_655 ?
K1 Ru1 3.995(2) 9_455 ?
K1 Mg1 4.0688(9) 3_565 ?
C1 O2 1.263(3) . ?
C1 O3 1.294(4) . ?
C1 O1 1.304(4) . ?
O1 K1 3.077(3) 10_664 ?
O4 H4B 0.9600 . ?
O4 H4C 0.9600 . ?
O5 H5A 0.9700 . ?
O5 H5B 0.9700 . ?
O6 H6B 0.9600 . ?
O6 H6C 0.9600 . ?
O7 K1 2.848(7) 10_665 ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?

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
O1 Ru1 O1 178.70(15) 4_755 3_565 ?
O1 Ru1 O1 88.91(11) 4_755 2_765 ?
O1 Ru1 O1 91.07(11) 3_565 2_765 ?
O1 Ru1 O1 91.07(11) 4_755 . ?
O1 Ru1 O1 88.91(11) 3_565 . ?
O1 Ru1 O1 178.70(15) 2_765 . ?
O1 Ru1 Ru2 89.35(7) 4_755 . ?
O1 Ru1 Ru2 89.35(7) 3_565 . ?
O1 Ru1 Ru2 89.35(7) 2_765 . ?
O1 Ru1 Ru2 89.35(7) . . ?
O1 Ru1 Cl1 90.65(7) 4_755 . ?
O1 Ru1 Cl1 90.65(7) 3_565 . ?
O1 Ru1 Cl1 90.65(7) 2_765 . ?
O1 Ru1 Cl1 90.65(7) . . ?
Ru2 Ru1 Cl1 180.0 . . ?
O1 Ru1 K1 131.41(6) 4_755 10_664 ?
O1 Ru1 K1 49.26(6) 3_565 10_664 ?
O1 Ru1 K1 131.41(6) 2_765 10_664 ?
O1 Ru1 K1 49.26(6) . 10_664 ?
Ru2 Ru1 K1 112.98(3) . 10_664 ?
Cl1 Ru1 K1 67.02(3) . 10_664 ?
O1 Ru1 K1 49.26(6) 4_755 9_554 ?
O1 Ru1 K1 131.41(6) 3_565 9_554 ?
O1 Ru1 K1 49.26(6) 2_765 9_554 ?
O1 Ru1 K1 131.41(6) . 9_554 ?
Ru2 Ru1 K1 112.98(3) . 9_554 ?
Cl1 Ru1 K1 67.02(3) . 9_554 ?
K1 Ru1 K1 134.03(6) 10_664 9_554 ?
O3 Ru2 O3 178.90(15) 4_755 3_565 ?
O3 Ru2 O3 90.05(12) 4_755 2_765 ?
O3 Ru2 O3 89.94(12) 3_565 2_765 ?
O3 Ru2 O3 89.94(12) 4_755 . ?
O3 Ru2 O3 90.05(12) 3_565 . ?
O3 Ru2 O3 178.90(15) 2_765 . ?
O3 Ru2 Ru1 90.55(8) 4_755 . ?
O3 Ru2 Ru1 90.55(8) 3_565 . ?
O3 Ru2 Ru1 90.55(8) 2_765 . ?
O3 Ru2 Ru1 90.55(8) . . ?
O3 Ru2 O4 89.45(8) 4_755 . ?
O3 Ru2 O4 89.45(8) 3_565 . ?
O3 Ru2 O4 89.45(8) 2_765 . ?
O3 Ru2 O4 89.45(8) . . ?
Ru1 Ru2 O4 180.000(2) . . ?
O3 Ru2 K1 49.45(7) 4_755 2_765 ?
O3 Ru2 K1 129.97(7) 3_565 2_765 ?
O3 Ru2 K1 49.45(7) 2_765 2_765 ?
O3 Ru2 K1 129.97(7) . 2_765 ?
Ru1 Ru2 K1 113.87(3) . 2_765 ?
O4 Ru2 K1 66.13(3) . 2_765 ?
O3 Ru2 K1 129.97(7) 4_755 . ?
O3 Ru2 K1 49.45(7) 3_565 . ?
O3 Ru2 K1 129.97(7) 2_765 . ?
O3 Ru2 K1 49.45(7) . . ?
Ru1 Ru2 K1 113.87(3) . . ?
O4 Ru2 K1 66.13(3) . . ?
K1 Ru2 K1 132.26(6) 2_765 . ?
O6 Mg1 O6 174.59(15) . 14_665 ?
O6 Mg1 O2 91.13(9) . . ?
O6 Mg1 O2 92.88(9) 14_665 . ?
O6 Mg1 O2 92.88(9) . 14_665 ?
O6 Mg1 O2 91.13(9) 14_665 14_665 ?
O2 Mg1 O2 84.46(13) . 14_665 ?
O6 Mg1 O5 85.21(9) . 14_665 ?
O6 Mg1 O5 90.78(9) 14_665 14_665 ?
O2 Mg1 O5 176.34(8) . 14_665 ?
O2 Mg1 O5 95.60(8) 14_665 14_665 ?
O6 Mg1 O5 90.78(9) . . ?
O6 Mg1 O5 85.21(9) 14_665 . ?
O2 Mg1 O5 95.60(8) . . ?
O2 Mg1 O5 176.34(8) 14_665 . ?
O5 Mg1 O5 84.56(12) 14_665 . ?
O6 Mg1 K1 58.13(7) . 14_665 ?
O6 Mg1 K1 120.20(8) 14_665 14_665 ?
O2 Mg1 K1 137.27(6) . 14_665 ?
O2 Mg1 K1 69.80(6) 14_665 14_665 ?
O5 Mg1 K1 39.95(6) 14_665 14_665 ?
O5 Mg1 K1 112.18(7) . 14_665 ?
O6 Mg1 K1 120.20(8) . . ?
O6 Mg1 K1 58.13(7) 14_665 . ?
O2 Mg1 K1 69.80(6) . . ?
O2 Mg1 K1 137.27(6) 14_665 . ?
O5 Mg1 K1 112.18(7) 14_665 . ?
O5 Mg1 K1 39.95(6) . . ?
K1 Mg1 K1 149.51(6) 14_665 . ?
O7 K1 O5 76.72(5) . . ?
O7 K1 O5 76.72(5) . 3_565 ?
O5 K1 O5 147.35(11) . 3_565 ?
O7 K1 O7 176.96(11) . 10_664 ?
O5 K1 O7 103.76(5) . 10_664 ?
O5 K1 O7 103.76(5) 3_565 10_664 ?
O7 K1 O3 107.44(11) . . ?
O5 K1 O3 58.35(6) . . ?
O5 K1 O3 113.27(8) 3_565 . ?
O7 K1 O3 75.19(10) 10_664 . ?
O7 K1 O3 107.44(11) . 3_565 ?
O5 K1 O3 113.27(8) . 3_565 ?
O5 K1 O3 58.35(6) 3_565 3_565 ?
O7 K1 O3 75.19(10) 10_664 3_565 ?
O3 K1 O3 57.27(9) . 3_565 ?
O7 K1 O1 72.98(11) . 10_665 ?
O5 K1 O1 121.11(7) . 10_665 ?
O5 K1 O1 67.62(6) 3_565 10_665 ?
O7 K1 O1 104.37(11) 10_664 10_665 ?
O3 K1 O1 179.06(8) . 10_665 ?
O3 K1 O1 123.49(4) 3_565 10_665 ?
O7 K1 O1 72.98(11) . 12_655 ?
O5 K1 O1 67.62(6) . 12_655 ?
O5 K1 O1 121.11(7) 3_565 12_655 ?
O7 K1 O1 104.37(11) 10_664 12_655 ?
O3 K1 O1 123.49(4) . 12_655 ?
O3 K1 O1 179.06(8) 3_565 12_655 ?
O1 K1 O1 55.75(8) 10_665 12_655 ?
O7 K1 Ru2 97.61(11) . . ?
O5 K1 Ru2 82.52(6) . . ?
O5 K1 Ru2 82.52(6) 3_565 . ?
O7 K1 Ru2 85.42(9) 10_664 . ?
O3 K1 Ru2 30.98(4) . . ?
O3 K1 Ru2 30.98(4) 3_565 . ?
O1 K1 Ru2 149.94(5) 10_665 . ?
O1 K1 Ru2 149.94(5) 12_655 . ?
O7 K1 Ru1 83.27(10) . 9_455 ?
O5 K1 Ru1 97.71(5) . 9_455 ?
O5 K1 Ru1 97.71(5) 3_565 9_455 ?
O7 K1 Ru1 93.69(10) 10_664 9_455 ?
O3 K1 Ru1 148.69(5) . 9_455 ?
O3 K1 Ru1 148.69(5) 3_565 9_455 ?
O1 K1 Ru1 30.39(4) 10_665 9_455 ?
O1 K1 Ru1 30.39(4) 12_655 9_455 ?
Ru2 K1 Ru1 179.12(6) . 9_455 ?
O7 K1 Mg1 104.94(3) . 3_565 ?
O5 K1 Mg1 167.44(7) . 3_565 ?
O5 K1 Mg1 28.91(4) 3_565 3_565 ?
O7 K1 Mg1 75.25(3) 10_664 3_565 ?
O3 K1 Mg1 109.86(6) . 3_565 ?
O3 K1 Mg1 54.21(4) 3_565 3_565 ?
O1 K1 Mg1 70.74(4) 10_665 3_565 ?
O1 K1 Mg1 124.91(6) 12_655 3_565 ?
Ru2 K1 Mg1 84.92(3) . 3_565 ?
Ru1 K1 Mg1 94.86(3) 9_455 3_565 ?
O7 K1 Mg1 104.94(3) . . ?
O5 K1 Mg1 28.91(4) . . ?
O5 K1 Mg1 167.44(7) 3_565 . ?
O7 K1 Mg1 75.25(3) 10_664 . ?
O3 K1 Mg1 54.21(4) . . ?
O3 K1 Mg1 109.86(6) 3_565 . ?
O1 K1 Mg1 124.91(6) 10_665 . ?
O1 K1 Mg1 70.74(4) 12_655 . ?
Ru2 K1 Mg1 84.92(3) . . ?
Ru1 K1 Mg1 94.86(3) 9_455 . ?
Mg1 K1 Mg1 149.43(6) 3_565 . ?
O2 C1 O3 119.8(3) . . ?
O2 C1 O1 120.2(3) . . ?
O3 C1 O1 119.97(19) . . ?
C1 O1 Ru1 119.36(19) . . ?
C1 O1 K1 112.17(14) . 10_664 ?
Ru1 O1 K1 100.35(8) . 10_664 ?
C1 O2 Mg1 132.8(2) . . ?
C1 O3 Ru2 120.8(2) . . ?
C1 O3 K1 110.94(15) . . ?
Ru2 O3 K1 99.58(9) . . ?
Ru2 O4 H4B 109.5 . . ?
Ru2 O4 H4C 109.5 . . ?
H4B O4 H4C 109.5 . . ?
Mg1 O5 K1 111.14(9) . . ?
Mg1 O5 H5A 109.4 . . ?
K1 O5 H5A 109.5 . . ?
Mg1 O5 H5B 109.4 . . ?
K1 O5 H5B 109.4 . . ?
H5A O5 H5B 108.0 . . ?
Mg1 O6 H6B 109.4 . . ?
Mg1 O6 H6C 109.3 . . ?
H6B O6 H6C 109.5 . . ?
K1 O7 K1 144.45(16) . 10_665 ?
K1 O7 H7A 109.5 . . ?
K1 O7 H7A 72.4 10_665 . ?
K1 O7 H7B 109.4 . . ?
K1 O7 H7B 102.6 10_665 . ?
H7A O7 H7B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_mgruco3
_database_code_depnum_ccdc_archive 'CCDC 1006087'
_audit_update_record             
;
2014-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H10 K Mg O18 Ru2, 4(O)'
_chemical_formula_sum            'C4 H10 K Mg O22 Ru2'
_chemical_formula_weight         675.67

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'
Mg Mg 0.0486 0.0363 '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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   9.6603(19)
_cell_length_b                   9.6213(19)
_cell_length_c                   11.168(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.77(3)
_cell_angle_gamma                90.00
_cell_volume                     976.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_process_details   sadab

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'ω-π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10316
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4463
_reflns_number_gt                4022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0284P)²+1.4126P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.72(4)
_refine_ls_number_reflns         4463
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.65292(5) 0.18257(4) 1.02141(4) 0.01041(13) Uani 1 1 d . . .
Ru2 Ru 0.85287(6) 0.08271(4) 0.99516(5) 0.01068(13) Uani 1 1 d . . .
Mg1 Mg 0.6929(2) 0.3400(2) 0.5505(2) 0.0195(5) Uani 1 1 d . . .
K1 K 0.9260(2) -0.2652(2) 1.18057(16) 0.0270(4) Uani 1 1 d . . .
C1 C 0.6409(7) 0.1735(8) 0.7581(5) 0.0151(13) Uani 1 1 d . . .
C2 C 0.6180(9) -0.1160(8) 0.9765(7) 0.0141(16) Uani 1 1 d . . .
C3 C 0.8804(7) 0.1178(7) 1.2639(6) 0.0158(15) Uani 1 1 d . . .
C4 C 0.8860(8) 0.3809(8) 1.0301(6) 0.0140(15) Uani 1 1 d . . .
O1 O 0.5636(5) 0.2076(6) 0.8295(4) 0.0164(12) Uani 1 1 d . . .
O2 O 0.7656(5) 0.1132(5) 0.8045(4) 0.0157(12) Uani 1 1 d . . .
O3 O 0.5901(5) 0.2045(5) 0.6401(4) 0.0199(10) Uani 1 1 d . . .
O4 O 0.5531(5) -0.0054(5) 1.0017(4) 0.0164(11) Uani 1 1 d . . .
O5 O 0.7537(5) -0.1044(5) 0.9770(4) 0.0147(11) Uani 1 1 d . . .
O6 O 0.5565(6) -0.2311(6) 0.9569(5) 0.0215(12) Uani 1 1 d . . .
O7 O 0.7447(5) 0.1627(6) 1.2140(4) 0.0176(12) Uani 1 1 d . . .
O8 O 0.9406(5) 0.0603(6) 1.1865(4) 0.0194(13) Uani 1 1 d . . .
O9 O 0.9502(5) 0.1296(5) 1.3787(4) 0.0296(12) Uani 1 1 d . . .
O10 O 0.7543(5) 0.3699(5) 1.0399(4) 0.0155(11) Uani 1 1 d . . .
O11 O 0.9524(5) 0.2710(5) 1.0110(4) 0.0162(11) Uani 1 1 d . . .
O12 O 0.9446(6) 0.5003(6) 1.0419(5) 0.0223(13) Uani 1 1 d . . .
O13 O 0.8583(5) 0.1870(5) 0.5759(4) 0.0278(10) Uani 1 1 d . . .
H13A H 0.9455 0.2300 0.5701 0.042 Uiso 1 1 d R . .
H13B H 0.8241 0.1176 0.5108 0.042 Uiso 1 1 d R . .
O14 O 0.5844(5) 0.2669(6) 0.3716(4) 0.0331(12) Uani 1 1 d . . .
H14A H 0.4970 0.3210 0.3336 0.050 Uiso 1 1 d R . .
H14B H 0.6472 0.2749 0.3212 0.050 Uiso 1 1 d R . .
O15 O 0.5193(5) 0.4785(6) 0.5273(5) 0.0326(12) Uani 1 1 d . . .
H15A H 0.5498 0.5704 0.5137 0.049 Uiso 1 1 d R . .
H15B H 0.4924 0.4778 0.6025 0.049 Uiso 1 1 d R . .
O16 O 0.7993(5) 0.4258(6) 0.7278(4) 0.0226(12) Uani 1 1 d . . .
H16A H 0.7425 0.5025 0.7410 0.034 Uiso 1 1 d R . .
H16B H 0.8947 0.4582 0.7316 0.034 Uiso 1 1 d R . .
O17 O 0.8135(5) 0.4690(6) 0.4760(4) 0.0372(13) Uani 1 1 d . . .
H17A H 0.8977 0.4818 0.5318 0.045 Uiso 1 1 d R . .
H17B H 0.8245 0.4260 0.4022 0.056 Uiso 1 1 d R . .
O18 O 0.7248(5) -0.4525(5) 1.2265(4) 0.0290(12) Uani 1 1 d . . .
O19 O 0.7031(7) -0.1339(7) 1.2961(6) 0.0522(18) Uani 1 1 d . . .
O20 O 0.5881(7) 0.5295(6) 0.8120(5) 0.0321(14) Uani 1 1 d . . .
O21 O 0.1497(6) 0.3837(7) 0.4346(6) 0.0514(16) Uani 1 1 d . . .
O22 O 0.2878(6) 0.2767(7) 0.2698(5) 0.0452(15) 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
Ru1 O4 2.026(5) . ?
Ru1 O10 2.028(5) . ?
Ru1 O1 2.036(4) . ?
Ru1 O7 2.039(4) . ?
Ru1 Ru2 2.2635(7) . ?
Ru1 O6 2.274(5) 2_657 ?
Ru2 O5 2.017(5) . ?
Ru2 O8 2.026(4) . ?
Ru2 O2 2.029(4) . ?
Ru2 O11 2.030(5) . ?
Ru2 O12 2.275(5) 2_747 ?
Ru2 K1 3.660(2) 2_757 ?
Ru2 K1 3.873(2) . ?
Mg1 O14 2.042(5) . ?
Mg1 O17 2.060(5) . ?
Mg1 O16 2.069(5) . ?
Mg1 O3 2.088(5) . ?
Mg1 O15 2.089(5) . ?
Mg1 O13 2.119(5) . ?
Mg1 K1 4.015(3) 2_757 ?
K1 O12 2.777(5) 1_545 ?
K1 O5 2.787(5) . ?
K1 O11 2.789(5) 2_747 ?
K1 O18 2.822(5) . ?
K1 O13 2.849(5) 2_747 ?
K1 O16 3.103(5) 2_747 ?
K1 O19 3.126(7) . ?
K1 O8 3.134(6) . ?
K1 O2 3.153(5) 2_747 ?
K1 C2 3.394(8) . ?
K1 Ru2 3.660(2) 2_747 ?
C1 O3 1.276(7) . ?
C1 O2 1.278(8) . ?
C1 O1 1.305(8) . ?
C2 O6 1.241(9) . ?
C2 O4 1.314(9) . ?
C2 O5 1.314(8) . ?
C3 O9 1.236(7) . ?
C3 O7 1.312(8) . ?
C3 O8 1.316(8) . ?
C4 O12 1.269(9) . ?
C4 O11 1.292(9) . ?
C4 O10 1.317(8) . ?
O2 K1 3.153(5) 2_757 ?
O6 Ru1 2.274(5) 2_647 ?
O11 K1 2.789(5) 2_757 ?
O12 Ru2 2.275(5) 2_757 ?
O12 K1 2.777(5) 1_565 ?
O13 K1 2.849(5) 2_757 ?
O13 H13A 0.9600 . ?
O13 H13B 0.9599 . ?
O14 H14A 0.9600 . ?
O14 H14B 0.9600 . ?
O15 H15A 0.9600 . ?
O15 H15B 0.9599 . ?
O16 K1 3.103(5) 2_757 ?
O16 H16A 0.9599 . ?
O16 H16B 0.9601 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.9600 . ?

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
O4 Ru1 O10 179.33(19) . . ?
O4 Ru1 O1 88.5(2) . . ?
O10 Ru1 O1 91.2(2) . . ?
O4 Ru1 O7 93.0(2) . . ?
O10 Ru1 O7 87.3(2) . . ?
O1 Ru1 O7 178.5(2) . . ?
O4 Ru1 Ru2 90.17(14) . . ?
O10 Ru1 Ru2 89.23(13) . . ?
O1 Ru1 Ru2 89.44(14) . . ?
O7 Ru1 Ru2 90.66(14) . . ?
O4 Ru1 O6 86.0(2) . 2_657 ?
O10 Ru1 O6 94.64(19) . 2_657 ?
O1 Ru1 O6 89.63(19) . 2_657 ?
O7 Ru1 O6 90.38(19) . 2_657 ?
Ru2 Ru1 O6 176.04(14) . 2_657 ?
O5 Ru2 O8 91.5(2) . . ?
O5 Ru2 O2 90.52(19) . . ?
O8 Ru2 O2 177.8(2) . . ?
O5 Ru2 O11 179.27(18) . . ?
O8 Ru2 O11 89.2(2) . . ?
O2 Ru2 O11 88.8(2) . . ?
O5 Ru2 Ru1 89.70(12) . . ?
O8 Ru2 Ru1 88.81(14) . . ?
O2 Ru2 Ru1 90.28(14) . . ?
O11 Ru2 Ru1 90.56(14) . . ?
O5 Ru2 O12 94.54(19) . 2_747 ?
O8 Ru2 O12 94.37(19) . 2_747 ?
O2 Ru2 O12 86.39(19) . 2_747 ?
O11 Ru2 O12 85.2(2) . 2_747 ?
Ru1 Ru2 O12 174.62(13) . 2_747 ?
O5 Ru2 K1 130.29(13) . 2_757 ?
O8 Ru2 K1 119.77(16) . 2_757 ?
O2 Ru2 K1 59.34(14) . 2_757 ?
O11 Ru2 K1 49.07(13) . 2_757 ?
Ru1 Ru2 K1 125.33(4) . 2_757 ?
O12 Ru2 K1 49.30(14) 2_747 2_757 ?
O5 Ru2 K1 43.68(13) . . ?
O8 Ru2 K1 53.74(18) . . ?
O2 Ru2 K1 128.45(15) . . ?
O11 Ru2 K1 136.81(14) . . ?
Ru1 Ru2 K1 107.87(4) . . ?
O12 Ru2 K1 77.50(14) 2_747 . ?
K1 Ru2 K1 126.75(3) 2_757 . ?
O14 Mg1 O17 89.2(2) . . ?
O14 Mg1 O16 176.6(2) . . ?
O17 Mg1 O16 88.9(2) . . ?
O14 Mg1 O3 94.8(2) . . ?
O17 Mg1 O3 174.4(2) . . ?
O16 Mg1 O3 87.3(2) . . ?
O14 Mg1 O15 88.5(2) . . ?
O17 Mg1 O15 96.0(2) . . ?
O16 Mg1 O15 89.0(2) . . ?
O3 Mg1 O15 88.0(2) . . ?
O14 Mg1 O13 90.3(2) . . ?
O17 Mg1 O13 88.2(2) . . ?
O16 Mg1 O13 92.4(2) . . ?
O3 Mg1 O13 87.79(19) . . ?
O15 Mg1 O13 175.5(2) . . ?
O14 Mg1 K1 133.06(17) . 2_757 ?
O17 Mg1 K1 87.32(16) . 2_757 ?
O16 Mg1 K1 49.59(15) . 2_757 ?
O3 Mg1 K1 87.06(13) . 2_757 ?
O15 Mg1 K1 138.45(16) . 2_757 ?
O13 Mg1 K1 42.78(13) . 2_757 ?
O12 K1 O5 97.44(16) 1_545 . ?
O12 K1 O11 63.24(15) 1_545 2_747 ?
O5 K1 O11 66.13(14) . 2_747 ?
O12 K1 O18 76.18(15) 1_545 . ?
O5 K1 O18 104.17(16) . . ?
O11 K1 O18 135.54(16) 2_747 . ?
O12 K1 O13 103.68(17) 1_545 2_747 ?
O5 K1 O13 155.54(16) . 2_747 ?
O11 K1 O13 112.98(15) 2_747 2_747 ?
O18 K1 O13 92.85(15) . 2_747 ?
O12 K1 O16 117.09(16) 1_545 2_747 ?
O5 K1 O16 98.54(14) . 2_747 ?
O11 K1 O16 69.15(15) 2_747 2_747 ?
O18 K1 O16 152.00(15) . 2_747 ?
O13 K1 O16 60.85(13) 2_747 2_747 ?
O12 K1 O19 137.91(17) 1_545 . ?
O5 K1 O19 78.92(15) . . ?
O11 K1 O19 142.53(17) 2_747 . ?
O18 K1 O19 64.55(16) . . ?
O13 K1 O19 93.15(15) 2_747 . ?
O16 K1 O19 104.85(17) 2_747 . ?
O12 K1 O8 144.35(15) 1_545 . ?
O5 K1 O8 58.19(13) . . ?
O11 K1 O8 82.18(15) 2_747 . ?
O18 K1 O8 131.54(16) . . ?
O13 K1 O8 97.36(14) 2_747 . ?
O16 K1 O8 51.26(14) 2_747 . ?
O19 K1 O8 67.66(15) . . ?
O12 K1 O2 59.29(15) 1_545 2_747 ?
O5 K1 O2 122.82(13) . 2_747 ?
O11 K1 O2 56.71(14) 2_747 2_747 ?
O18 K1 O2 116.73(14) . 2_747 ?
O13 K1 O2 61.07(13) 2_747 2_747 ?
O16 K1 O2 60.98(14) 2_747 2_747 ?
O19 K1 O2 153.98(15) . 2_747 ?
O8 K1 O2 109.57(15) . 2_747 ?
O12 K1 C2 100.17(18) 1_545 . ?
O5 K1 C2 21.85(14) . . ?
O11 K1 C2 86.17(15) 2_747 . ?
O18 K1 C2 83.74(17) . . ?
O13 K1 C2 154.34(17) 2_747 . ?
O16 K1 C2 115.40(17) 2_747 . ?
O19 K1 C2 62.39(16) . . ?
O8 K1 C2 67.33(16) . . ?
O2 K1 C2 142.25(14) 2_747 . ?
O12 K1 Ru2 38.39(11) 1_545 2_747 ?
O5 K1 Ru2 94.61(10) . 2_747 ?
O11 K1 Ru2 33.36(11) 2_747 2_747 ?
O18 K1 Ru2 113.88(11) . 2_747 ?
O13 K1 Ru2 94.36(11) 2_747 2_747 ?
O16 K1 Ru2 79.89(10) 2_747 2_747 ?
O19 K1 Ru2 172.41(12) . 2_747 ?
O8 K1 Ru2 112.37(11) . 2_747 ?
O2 K1 Ru2 33.62(8) 2_747 2_747 ?
C2 K1 Ru2 110.32(12) . 2_747 ?
O12 K1 Ru2 116.01(12) 1_545 . ?
O5 K1 Ru2 29.98(10) . . ?
O11 K1 Ru2 61.97(11) 2_747 . ?
O18 K1 Ru2 129.57(12) . . ?
O13 K1 Ru2 126.31(11) 2_747 . ?
O16 K1 Ru2 69.25(10) 2_747 . ?
O19 K1 Ru2 81.08(13) . . ?
O8 K1 Ru2 31.42(8) . . ?
O2 K1 Ru2 110.32(10) 2_747 . ?
C2 K1 Ru2 46.82(13) . . ?
Ru2 K1 Ru2 95.33(4) 2_747 . ?
O3 C1 O2 120.3(6) . . ?
O3 C1 O1 118.1(6) . . ?
O2 C1 O1 121.5(5) . . ?
O6 C2 O4 121.7(6) . . ?
O6 C2 O5 119.6(7) . . ?
O4 C2 O5 118.6(7) . . ?
O6 C2 K1 90.0(5) . . ?
O4 C2 K1 124.9(5) . . ?
O5 C2 K1 52.1(3) . . ?
O9 C3 O7 121.8(6) . . ?
O9 C3 O8 120.9(6) . . ?
O7 C3 O8 117.4(5) . . ?
O12 C4 O11 122.0(6) . . ?
O12 C4 O10 118.3(7) . . ?
O11 C4 O10 119.7(7) . . ?
C1 O1 Ru1 119.1(4) . . ?
C1 O2 Ru2 119.4(4) . . ?
C1 O2 K1 126.7(4) . 2_757 ?
Ru2 O2 K1 87.04(17) . 2_757 ?
C1 O3 Mg1 124.2(4) . . ?
C2 O4 Ru1 120.1(4) . . ?
C2 O5 Ru2 121.0(5) . . ?
C2 O5 K1 106.0(4) . . ?
Ru2 O5 K1 106.34(17) . . ?
C2 O6 Ru1 134.2(5) . 2_647 ?
C3 O7 Ru1 119.6(4) . . ?
C3 O8 Ru2 121.9(4) . . ?
C3 O8 K1 114.0(4) . . ?
Ru2 O8 K1 94.8(2) . . ?
C4 O10 Ru1 120.6(5) . . ?
C4 O11 Ru2 119.8(4) . . ?
C4 O11 K1 126.2(4) . 2_757 ?
Ru2 O11 K1 97.57(18) . 2_757 ?
C4 O12 Ru2 132.7(5) . 2_757 ?
C4 O12 K1 133.1(4) . 1_565 ?
Ru2 O12 K1 92.32(19) 2_757 1_565 ?
Mg1 O13 K1 106.88(18) . 2_757 ?
Mg1 O13 H13A 109.3 . . ?
K1 O13 H13A 67.6 2_757 . ?
Mg1 O13 H13B 109.3 . . ?
K1 O13 H13B 142.1 2_757 . ?
H13A O13 H13B 109.5 . . ?
Mg1 O14 H14A 109.3 . . ?
Mg1 O14 H14B 109.2 . . ?
H14A O14 H14B 109.5 . . ?
Mg1 O15 H15A 109.3 . . ?
Mg1 O15 H15B 109.3 . . ?
H15A O15 H15B 109.5 . . ?
Mg1 O16 K1 99.9(2) . 2_757 ?
Mg1 O16 H16A 109.2 . . ?
K1 O16 H16A 150.9 2_757 . ?
Mg1 O16 H16B 109.3 . . ?
K1 O16 H16B 58.4 2_757 . ?
H16A O16 H16B 109.5 . . ?
Mg1 O17 H17A 108.9 . . ?
Mg1 O17 H17B 109.2 . . ?
H17A O17 H17B 109.6 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_xb6676
_database_code_depnum_ccdc_archive 'CCDC 1006088'
_audit_update_record             
;
2014-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H10 K Mg O17 Ru2'
_chemical_formula_sum            'C4 H10 K Mg O17 Ru2'
_chemical_formula_weight         595.67

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'
K K 0.2009 0.2494 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'

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

_cell_length_a                   18.465(5)
_cell_length_b                   9.367(3)
_cell_length_c                   10.059(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1739.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_T_max  0.8181
_exptl_absorpt_process_details   sadab

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'ω-π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7708
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.05
_reflns_number_total             1543
_reflns_number_gt                1163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0782P)²+58.8869P] 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         1543
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.48476(6) 0.05878(10) 0.59411(10) 0.0193(4) Uani 1 1 d . . .
Mg1 Mg 0.7500 0.2500 0.6852(6) 0.0283(15) Uani 1 2 d S . .
K1 K 0.5708(5) 0.0025(8) 0.9452(8) 0.050(2) Uani 0.50 1 d P . .
C1 C 0.5289(7) -0.2329(14) 0.6432(12) 0.023(3) Uani 1 1 d . . .
C2 C 0.6372(8) 0.0819(14) 0.5286(11) 0.022(3) Uani 1 1 d . . .
O1 O 0.5359(5) -0.2354(10) 0.5157(8) 0.027(2) Uani 1 1 d . . .
O2 O 0.5051(5) -0.1193(9) 0.7035(9) 0.027(2) Uani 1 1 d . . .
O3 O 0.5463(6) -0.3423(10) 0.7085(9) 0.032(2) Uani 1 1 d . . .
O4 O 0.6192(5) 0.0020(10) 0.4301(8) 0.022(2) Uani 1 1 d . . .
O5 O 0.5884(5) 0.1184(10) 0.6171(8) 0.024(2) Uani 1 1 d . . .
O6 O 0.7022(5) 0.1214(11) 0.5428(9) 0.029(2) Uani 1 1 d . . .
O7 O 0.6571(6) 0.3780(12) 0.6787(11) 0.042(3) Uani 1 1 d . . .
H7B H 0.6491 0.4198 0.7646 0.063 Uiso 1 1 d R . .
H7C H 0.6161 0.3204 0.6548 0.063 Uiso 1 1 d R . .
O8 O 0.7089(6) 0.1158(13) 0.8309(10) 0.046(3) Uani 1 1 d . . .
H8A H 0.7320 0.1544 0.9098 0.055 Uiso 1 1 d R . .
H8B H 0.7351 0.0282 0.8428 0.055 Uiso 1 1 d R . .
O9 O 0.693(3) -0.193(5) 0.875(12) 0.46(9) Uani 0.50 1 d P . .
H9A H 0.7206 -0.2181 0.9531 0.691 Uiso 0.50 1 d PR . .
H9C H 0.6737 -0.2784 0.8359 0.691 Uiso 0.50 1 d PR . .


_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 O5 2.006(9) . ?
Ru1 O4 2.017(9) 5_656 ?
Ru1 O1 2.025(9) 5_656 ?
Ru1 O2 2.033(9) . ?
Ru1 Ru1 2.261(2) 5_656 ?
Ru1 O3 2.265(9) 3_656 ?
Ru1 K1 3.908(8) . ?
Mg1 O6 2.069(10) . ?
Mg1 O6 2.069(10) 2_655 ?
Mg1 O8 2.074(11) 2_655 ?
Mg1 O8 2.074(11) . ?
Mg1 O7 2.094(11) 2_655 ?
Mg1 O7 2.094(11) . ?
K1 O1 2.680(12) 7_556 ?
K1 K1 2.837(19) 5_657 ?
K1 O2 2.946(12) . ?
K1 O8 2.992(14) . ?
K1 O9 3.00(5) . ?
K1 O3 3.029(13) 3_656 ?
K1 O7 3.051(14) 7_566 ?
K1 O3 3.078(12) 7_556 ?
K1 O1 3.172(13) 3_656 ?
K1 C1 3.213(16) 3_656 ?
K1 C1 3.308(15) 7_556 ?
C1 O3 1.259(16) . ?
C1 O1 1.289(15) . ?
C1 O2 1.301(16) . ?
C1 K1 3.213(16) 3_646 ?
C1 K1 3.308(15) 7 ?
C2 O6 1.264(16) . ?
C2 O4 1.286(15) . ?
C2 O5 1.313(16) . ?
O1 Ru1 2.025(9) 5_656 ?
O1 K1 2.680(12) 7 ?
O1 K1 3.172(13) 3_646 ?
O3 Ru1 2.265(9) 3_646 ?
O3 K1 3.029(13) 3_646 ?
O3 K1 3.078(12) 7 ?
O4 Ru1 2.017(9) 5_656 ?
O7 K1 3.051(14) 7_565 ?
O7 H7B 0.9600 . ?
O7 H7C 0.9600 . ?
O8 H8A 0.9700 . ?
O8 H8B 0.9601 . ?
O9 H9A 0.9600 . ?
O9 H9C 0.9600 . ?

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
O5 Ru1 O4 179.6(3) . 5_656 ?
O5 Ru1 O1 90.9(4) . 5_656 ?
O4 Ru1 O1 89.2(4) 5_656 5_656 ?
O5 Ru1 O2 89.4(4) . . ?
O4 Ru1 O2 90.5(4) 5_656 . ?
O1 Ru1 O2 179.6(4) 5_656 . ?
O5 Ru1 Ru1 89.7(2) . 5_656 ?
O4 Ru1 Ru1 89.9(2) 5_656 5_656 ?
O1 Ru1 Ru1 89.3(3) 5_656 5_656 ?
O2 Ru1 Ru1 90.4(3) . 5_656 ?
O5 Ru1 O3 91.5(4) . 3_656 ?
O4 Ru1 O3 88.9(4) 5_656 3_656 ?
O1 Ru1 O3 95.5(3) 5_656 3_656 ?
O2 Ru1 O3 84.7(4) . 3_656 ?
Ru1 Ru1 O3 175.0(2) 5_656 3_656 ?
O5 Ru1 K1 63.0(3) . . ?
O4 Ru1 K1 117.2(3) 5_656 . ?
O1 Ru1 K1 132.8(3) 5_656 . ?
O2 Ru1 K1 47.6(3) . . ?
Ru1 Ru1 K1 126.13(15) 5_656 . ?
O3 Ru1 K1 50.6(3) 3_656 . ?
O6 Mg1 O6 92.4(6) . 2_655 ?
O6 Mg1 O8 176.2(4) . 2_655 ?
O6 Mg1 O8 88.9(4) 2_655 2_655 ?
O6 Mg1 O8 88.9(4) . . ?
O6 Mg1 O8 176.2(5) 2_655 . ?
O8 Mg1 O8 90.1(7) 2_655 . ?
O6 Mg1 O7 89.7(4) . 2_655 ?
O6 Mg1 O7 87.8(4) 2_655 2_655 ?
O8 Mg1 O7 94.0(5) 2_655 2_655 ?
O8 Mg1 O7 88.6(5) . 2_655 ?
O6 Mg1 O7 87.8(4) . . ?
O6 Mg1 O7 89.7(4) 2_655 . ?
O8 Mg1 O7 88.6(5) 2_655 . ?
O8 Mg1 O7 94.0(5) . . ?
O7 Mg1 O7 176.4(7) 2_655 . ?
O1 K1 K1 70.1(4) 7_556 5_657 ?
O1 K1 O2 76.0(3) 7_556 . ?
K1 K1 O2 86.3(4) 5_657 . ?
O1 K1 O8 129.6(4) 7_556 . ?
K1 K1 O8 160.1(5) 5_657 . ?
O2 K1 O8 99.9(4) . . ?
O1 K1 O9 70.8(10) 7_556 . ?
K1 K1 O9 141.0(11) 5_657 . ?
O2 K1 O9 83(2) . . ?
O8 K1 O9 58.9(10) . . ?
O1 K1 O3 114.3(4) 7_556 3_656 ?
K1 K1 O3 63.2(3) 5_657 3_656 ?
O2 K1 O3 58.1(3) . 3_656 ?
O8 K1 O3 104.0(4) . 3_656 ?
O9 K1 O3 135(2) . 3_656 ?
O1 K1 O7 105.3(4) 7_556 7_566 ?
K1 K1 O7 100.8(4) 5_657 7_566 ?
O2 K1 O7 172.8(5) . 7_566 ?
O8 K1 O7 73.8(3) . 7_566 ?
O9 K1 O7 91(2) . 7_566 ?
O3 K1 O7 126.1(4) 3_656 7_566 ?
O1 K1 O3 44.1(3) 7_556 7_556 ?
K1 K1 O3 61.4(3) 5_657 7_556 ?
O2 K1 O3 117.4(3) . 7_556 ?
O8 K1 O3 129.0(4) . 7_556 ?
O9 K1 O3 91(2) . 7_556 ?
O3 K1 O3 124.6(4) 3_656 7_556 ?
O7 K1 O3 66.0(3) 7_566 7_556 ?
O1 K1 O1 122.7(4) 7_556 3_656 ?
K1 K1 O1 52.6(3) 5_657 3_656 ?
O2 K1 O1 98.4(3) . 3_656 ?
O8 K1 O1 107.6(4) . 3_656 ?
O9 K1 O1 166.4(12) . 3_656 ?
O3 K1 O1 41.3(2) 3_656 3_656 ?
O7 K1 O1 86.8(3) 7_566 3_656 ?
O3 K1 O1 100.3(4) 7_556 3_656 ?
O1 K1 C1 131.0(5) 7_556 3_656 ?
K1 K1 C1 66.0(4) 5_657 3_656 ?
O2 K1 C1 80.5(3) . 3_656 ?
O8 K1 C1 96.2(4) . 3_656 ?
O9 K1 C1 147(2) . 3_656 ?
O3 K1 C1 23.0(3) 3_656 3_656 ?
O7 K1 C1 103.3(4) 7_566 3_656 ?
O3 K1 C1 122.0(4) 7_556 3_656 ?
O1 K1 C1 23.3(3) 3_656 3_656 ?
O1 K1 C1 21.8(3) 7_556 7_556 ?
K1 K1 C1 62.5(4) 5_657 7_556 ?
O2 K1 C1 96.0(3) . 7_556 ?
O8 K1 C1 134.5(4) . 7_556 ?
O9 K1 C1 81.4(16) . 7_556 ?
O3 K1 C1 120.5(4) 3_656 7_556 ?
O7 K1 C1 86.5(4) 7_566 7_556 ?
O3 K1 C1 22.4(3) 7_556 7_556 ?
O1 K1 C1 111.8(4) 3_656 7_556 ?
C1 K1 C1 128.4(4) 3_656 7_556 ?
O1 K1 Ru1 105.5(3) 7_556 . ?
K1 K1 Ru1 88.8(3) 5_657 . ?
O2 K1 Ru1 30.62(19) . . ?
O8 K1 Ru1 87.2(3) . . ?
O9 K1 Ru1 100(2) . . ?
O3 K1 Ru1 35.32(18) 3_656 . ?
O7 K1 Ru1 149.1(3) 7_566 . ?
O3 K1 Ru1 141.6(3) 7_556 . ?
O1 K1 Ru1 75.8(2) 3_656 . ?
C1 K1 Ru1 54.1(2) 3_656 . ?
C1 K1 Ru1 123.5(3) 7_556 . ?
O3 C1 O1 118.6(12) . . ?
O3 C1 O2 120.6(11) . . ?
O1 C1 O2 120.8(12) . . ?
O3 C1 K1 70.2(8) . 3_646 ?
O1 C1 K1 76.6(8) . 3_646 ?
O2 C1 K1 124.5(9) . 3_646 ?
O3 C1 K1 68.5(7) . 7 ?
O1 C1 K1 50.5(7) . 7 ?
O2 C1 K1 169.7(9) . 7 ?
K1 C1 K1 51.6(4) 3_646 7 ?
O6 C2 O4 120.2(12) . . ?
O6 C2 O5 120.0(11) . . ?
O4 C2 O5 119.8(12) . . ?
C1 O1 Ru1 120.6(8) . 5_656 ?
C1 O1 K1 107.7(8) . 7 ?
Ru1 O1 K1 131.6(4) 5_656 7 ?
C1 O1 K1 80.1(7) . 3_646 ?
Ru1 O1 K1 125.7(4) 5_656 3_646 ?
K1 O1 K1 57.3(4) 7 3_646 ?
C1 O2 Ru1 118.7(8) . . ?
C1 O2 K1 124.2(8) . . ?
Ru1 O2 K1 101.8(4) . . ?
C1 O3 Ru1 136.6(9) . 3_646 ?
C1 O3 K1 86.7(8) . 3_646 ?
Ru1 O3 K1 94.0(4) 3_646 3_646 ?
C1 O3 K1 89.2(8) . 7 ?
Ru1 O3 K1 126.3(4) 3_646 7 ?
K1 O3 K1 55.4(4) 3_646 7 ?
C2 O4 Ru1 120.2(8) . 5_656 ?
C2 O5 Ru1 120.3(8) . . ?
C2 O6 Mg1 130.8(9) . . ?
Mg1 O7 K1 131.5(5) . 7_565 ?
Mg1 O7 H7B 109.3 . . ?
K1 O7 H7B 117.6 7_565 . ?
Mg1 O7 H7C 109.4 . . ?
K1 O7 H7C 66.6 7_565 . ?
H7B O7 H7C 109.5 . . ?
Mg1 O8 K1 143.0(5) . . ?
Mg1 O8 H8A 101.0 . . ?
K1 O8 H8A 101.1 . . ?
Mg1 O8 H8B 115.0 . . ?
K1 O8 H8B 94.5 . . ?
H8A O8 H8B 89.8 . . ?
K1 O9 H9A 110.7 . . ?
K1 O9 H9C 108.7 . . ?
H9A O9 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.242
