# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1495752'
_audit_update_record             
;
2016-07-23 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs H12 Mg O10 P'
_chemical_formula_weight         360.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P63mc

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

_cell_length_a                   6.9099(3)
_cell_length_b                   6.9099(3)
_cell_length_c                   11.9332(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     493.44(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    458
_cell_measurement_theta_min      2.3025
_cell_measurement_theta_max      27.4701

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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  CCD
_diffrn_measurement_method       
; 
Mercury70 (2x2 bin mode) 
;
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        0
_diffrn_reflns_number            2767
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         27.23
_reflns_number_total             434
_reflns_number_gt                419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0140P)²+0.3000P] 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       0.0089(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         434
_refine_ls_number_parameters     39
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0319
_refine_ls_wR_factor_gt          0.0316
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.006
_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
Cs1 Cs 0.3333 0.6667 0.26429(4) 0.04375(18) Uani 1 6 d S . .
Mg1 Mg 0.6667 0.3333 0.38856(16) 0.0186(4) Uani 1 6 d S . .
O3 O 0.5231(2) 0.0462(4) 0.4882(2) 0.0368(6) Uani 1 2 d SD . .
H3 H 0.595(6) -0.010(7) 0.512(4) 0.055 Uiso 1 1 d D . .
O4 O 0.81266(19) 0.6253(4) 0.29664(18) 0.0353(7) Uani 1 2 d SD . .
H4A H 0.8714(19) 0.743(4) 0.334(3) 0.053 Uiso 1 2 d SD . .
H4B H 0.822(3) 0.644(6) 0.2286(9) 0.053 Uiso 1 2 d SD . .
P1 P 0.0000 0.0000 0.54456(10) 0.0160(3) Uani 1 6 d S . .
O1 O 0.12147(16) 0.2429(3) 0.5860(2) 0.0232(4) Uani 1 2 d S . .
O2 O 0.0000 0.0000 0.4151(3) 0.0239(10) Uani 1 6 d S . .


_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
Cs1 O4 3.4852(3) 2_665 ?
Cs1 O4 3.4852(3) 3_675 ?
Cs1 O4 3.4852(3) 1_455 ?
Cs1 O4 3.4852(3) 3_565 ?
Cs1 O4 3.4852(3) . ?
Cs1 O4 3.4852(3) 2_655 ?
Cs1 O3 3.507(3) 1_565 ?
Cs1 O3 3.507(3) 2 ?
Cs1 O3 3.507(3) 3_665 ?
Cs1 O3 3.716(3) 5_564 ?
Cs1 O3 3.716(3) 4_664 ?
Cs1 O3 3.716(3) 6_554 ?
Mg1 O4 2.063(2) 3_665 ?
Mg1 O4 2.063(2) 2_655 ?
Mg1 O4 2.063(2) . ?
Mg1 O3 2.090(3) 2_655 ?
Mg1 O3 2.090(3) . ?
Mg1 O3 2.090(3) 3_665 ?
Mg1 Cs1 4.2561(7) 1_545 ?
Mg1 Cs1 4.2561(7) 1_655 ?
Mg1 Cs1 4.484(2) 4_665 ?
O3 Cs1 3.507(3) 1_545 ?
O3 Cs1 3.716(3) 4_665 ?
O3 H3 0.817(10) . ?
O4 Cs1 3.4852(3) 1_655 ?
O4 H4A 0.830(10) . ?
O4 H4B 0.819(10) . ?
P1 O1 1.536(2) . ?
P1 O1 1.536(2) 2 ?
P1 O1 1.536(2) 3 ?
P1 O2 1.545(4) . ?

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 Cs1 O4 51.46(7) 2_665 3_675 ?
O4 Cs1 O4 67.72(7) 2_665 1_455 ?
O4 Cs1 O4 118.790(13) 3_675 1_455 ?
O4 Cs1 O4 118.790(14) 2_665 3_565 ?
O4 Cs1 O4 164.88(7) 3_675 3_565 ?
O4 Cs1 O4 51.46(7) 1_455 3_565 ?
O4 Cs1 O4 118.790(14) 2_665 . ?
O4 Cs1 O4 67.72(7) 3_675 . ?
O4 Cs1 O4 164.88(7) 1_455 . ?
O4 Cs1 O4 118.790(13) 3_565 . ?
O4 Cs1 O4 164.88(7) 2_665 2_655 ?
O4 Cs1 O4 118.790(14) 3_675 2_655 ?
O4 Cs1 O4 118.790(14) 1_455 2_655 ?
O4 Cs1 O4 67.72(7) 3_565 2_655 ?
O4 Cs1 O4 51.46(7) . 2_655 ?
O4 Cs1 O3 48.45(5) 2_665 1_565 ?
O4 Cs1 O3 48.45(5) 3_675 1_565 ?
O4 Cs1 O3 87.80(4) 1_455 1_565 ?
O4 Cs1 O3 116.65(5) 3_565 1_565 ?
O4 Cs1 O3 87.80(4) . 1_565 ?
O4 Cs1 O3 116.65(5) 2_655 1_565 ?
O4 Cs1 O3 87.80(4) 2_665 2 ?
O4 Cs1 O3 116.65(5) 3_675 2 ?
O4 Cs1 O3 48.45(5) 1_455 2 ?
O4 Cs1 O3 48.45(5) 3_565 2 ?
O4 Cs1 O3 116.65(5) . 2 ?
O4 Cs1 O3 87.80(4) 2_655 2 ?
O3 Cs1 O3 68.22(6) 1_565 2 ?
O4 Cs1 O3 116.65(5) 2_665 3_665 ?
O4 Cs1 O3 87.80(4) 3_675 3_665 ?
O4 Cs1 O3 116.65(5) 1_455 3_665 ?
O4 Cs1 O3 87.80(4) 3_565 3_665 ?
O4 Cs1 O3 48.45(5) . 3_665 ?
O4 Cs1 O3 48.45(5) 2_655 3_665 ?
O3 Cs1 O3 68.22(6) 1_565 3_665 ?
O3 Cs1 O3 68.22(6) 2 3_665 ?
O4 Cs1 O3 97.53(3) 2_665 5_564 ?
O4 Cs1 O3 118.61(4) 3_675 5_564 ?
O4 Cs1 O3 71.62(5) 1_455 5_564 ?
O4 Cs1 O3 71.62(5) 3_565 5_564 ?
O4 Cs1 O3 118.61(4) . 5_564 ?
O4 Cs1 O3 97.53(3) 2_655 5_564 ?
O3 Cs1 O3 145.63(2) 1_565 5_564 ?
O3 Cs1 O3 112.093(12) 2 5_564 ?
O3 Cs1 O3 145.63(2) 3_665 5_564 ?
O4 Cs1 O3 71.62(5) 2_665 4_664 ?
O4 Cs1 O3 71.62(5) 3_675 4_664 ?
O4 Cs1 O3 97.53(3) 1_455 4_664 ?
O4 Cs1 O3 118.61(4) 3_565 4_664 ?
O4 Cs1 O3 97.53(3) . 4_664 ?
O4 Cs1 O3 118.61(4) 2_655 4_664 ?
O3 Cs1 O3 112.093(12) 1_565 4_664 ?
O3 Cs1 O3 145.63(2) 2 4_664 ?
O3 Cs1 O3 145.63(2) 3_665 4_664 ?
O3 Cs1 O3 47.23(6) 5_564 4_664 ?
O4 Cs1 O3 118.61(4) 2_665 6_554 ?
O4 Cs1 O3 97.53(3) 3_675 6_554 ?
O4 Cs1 O3 118.61(4) 1_455 6_554 ?
O4 Cs1 O3 97.53(3) 3_565 6_554 ?
O4 Cs1 O3 71.62(5) . 6_554 ?
O4 Cs1 O3 71.62(5) 2_655 6_554 ?
O3 Cs1 O3 145.63(2) 1_565 6_554 ?
O3 Cs1 O3 145.63(2) 2 6_554 ?
O3 Cs1 O3 112.093(12) 3_665 6_554 ?
O3 Cs1 O3 47.23(6) 5_564 6_554 ?
O3 Cs1 O3 47.23(6) 4_664 6_554 ?
O4 Mg1 O4 94.35(11) 3_665 2_655 ?
O4 Mg1 O4 94.35(11) 3_665 . ?
O4 Mg1 O4 94.35(11) 2_655 . ?
O4 Mg1 O3 87.39(7) 3_665 2_655 ?
O4 Mg1 O3 177.43(14) 2_655 2_655 ?
O4 Mg1 O3 87.39(7) . 2_655 ?
O4 Mg1 O3 87.39(7) 3_665 . ?
O4 Mg1 O3 87.39(7) 2_655 . ?
O4 Mg1 O3 177.43(14) . . ?
O3 Mg1 O3 90.81(14) 2_655 . ?
O4 Mg1 O3 177.43(14) 3_665 3_665 ?
O4 Mg1 O3 87.39(7) 2_655 3_665 ?
O4 Mg1 O3 87.39(7) . 3_665 ?
O3 Mg1 O3 90.81(14) 2_655 3_665 ?
O3 Mg1 O3 90.81(14) . 3_665 ?
O4 Mg1 Cs1 54.395(14) 3_665 1_545 ?
O4 Mg1 Cs1 54.395(14) 2_655 1_545 ?
O4 Mg1 Cs1 127.49(10) . 1_545 ?
O3 Mg1 Cs1 125.708(11) 2_655 1_545 ?
O3 Mg1 Cs1 55.08(9) . 1_545 ?
O3 Mg1 Cs1 125.708(11) 3_665 1_545 ?
O4 Mg1 Cs1 54.395(14) 3_665 1_655 ?
O4 Mg1 Cs1 127.49(10) 2_655 1_655 ?
O4 Mg1 Cs1 54.395(14) . 1_655 ?
O3 Mg1 Cs1 55.08(9) 2_655 1_655 ?
O3 Mg1 Cs1 125.708(11) . 1_655 ?
O3 Mg1 Cs1 125.708(11) 3_665 1_655 ?
Cs1 Mg1 Cs1 108.54(3) 1_545 1_655 ?
O4 Mg1 Cs1 127.49(10) 3_665 . ?
O4 Mg1 Cs1 54.395(14) 2_655 . ?
O4 Mg1 Cs1 54.395(14) . . ?
O3 Mg1 Cs1 125.708(11) 2_655 . ?
O3 Mg1 Cs1 125.708(11) . . ?
O3 Mg1 Cs1 55.08(9) 3_665 . ?
Cs1 Mg1 Cs1 108.54(3) 1_545 . ?
Cs1 Mg1 Cs1 108.54(3) 1_655 . ?
O4 Mg1 Cs1 122.12(8) 3_665 4_665 ?
O4 Mg1 Cs1 122.12(8) 2_655 4_665 ?
O4 Mg1 Cs1 122.12(8) . 4_665 ?
O3 Mg1 Cs1 55.31(10) 2_655 4_665 ?
O3 Mg1 Cs1 55.31(10) . 4_665 ?
O3 Mg1 Cs1 55.31(10) 3_665 4_665 ?
Cs1 Mg1 Cs1 110.39(2) 1_545 4_665 ?
Cs1 Mg1 Cs1 110.39(2) 1_655 4_665 ?
Cs1 Mg1 Cs1 110.39(2) . 4_665 ?
Mg1 O3 Cs1 95.67(11) . 1_545 ?
Mg1 O3 Cs1 97.14(11) . 4_665 ?
Cs1 O3 Cs1 167.19(7) 1_545 4_665 ?
Mg1 O3 H3 122(3) . . ?
Cs1 O3 H3 90(4) 1_545 . ?
Cs1 O3 H3 83(4) 4_665 . ?
Mg1 O4 Cs1 96.84(4) . 1_655 ?
Mg1 O4 Cs1 96.84(4) . . ?
Cs1 O4 Cs1 164.88(7) 1_655 . ?
Mg1 O4 H4A 116(3) . . ?
Cs1 O4 H4A 89.9(3) 1_655 . ?
Cs1 O4 H4A 89.9(3) . . ?
Mg1 O4 H4B 130(3) . . ?
Cs1 O4 H4B 83.14(14) 1_655 . ?
Cs1 O4 H4B 83.14(15) . . ?
H4A O4 H4B 114.2(19) . . ?
O1 P1 O1 110.14(10) . 2 ?
O1 P1 O1 110.14(10) . 3 ?
O1 P1 O1 110.14(10) 2 3 ?
O1 P1 O2 108.80(10) . . ?
O1 P1 O2 108.80(10) 2 . ?
O1 P1 O2 108.80(10) 3 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O1 0.817(10) 1.870(12) 2.6814(19) 172(5) 2_655
O4 H4A O2 0.830(10) 1.821(10) 2.651(3) 180(3) 1_665
O4 H4B O1 0.819(10) 1.831(15) 2.634(3) 166(4) 4_664

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        27.23
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1495753'
_audit_update_record             
;
2016-07-23 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H12 Mg O10 P Rb'
_chemical_formula_weight         312.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pmn21

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

_cell_length_a                   6.896(6)
_cell_length_b                   6.191(5)
_cell_length_c                   11.341(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     484.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    458
_cell_measurement_theta_min      2.3025
_cell_measurement_theta_max      27.4701

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             312
_exptl_absorpt_coefficient_mu    5.373
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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  CCD
_diffrn_measurement_method       
;
Mercury70 (2x2 bin mode) 
;
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3492
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1179
_reflns_number_gt                728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0000P)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    mixed
_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   0.00
_refine_ls_number_reflns         1179
_refine_ls_number_parameters     91
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_restrained_S_all      1.827
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
Rb1 Rb 0.5000 0.64983(13) 0.39883(6) 0.0485(3) Uani 1 2 d S . .
Mg1 Mg 0.0000 0.3869(4) 0.25280(18) 0.0236(6) Uani 1 2 d SD . .
P1 P 0.5000 1.0167(3) 0.12013(17) 0.0232(4) Uani 1 2 d S . .
O1 O 0.5000 1.0404(7) 0.2553(4) 0.0272(12) Uani 1 2 d S . .
O2 O 0.3172(4) 0.8959(5) 0.0791(3) 0.0248(7) Uani 1 1 d . . .
O3 O 0.5000 1.2450(7) 0.0634(4) 0.0301(11) Uani 1 2 d S . .
O4 O 0.2131(5) 0.4980(7) 0.1400(4) 0.0378(10) Uani 1 1 d D . .
H4A H 0.231(6) 0.628(2) 0.132(5) 0.057 Uiso 1 1 d D . .
H4B H 0.300(5) 0.418(5) 0.118(5) 0.057 Uiso 1 1 d D . .
O5 O 0.0000 0.0891(8) 0.1609(5) 0.0390(15) Uani 1 2 d S . .
O6 O 0.2213(5) 0.2709(5) 0.3623(3) 0.0322(9) Uani 1 1 d D . .
H6A H 0.303(5) 0.198(7) 0.325(3) 0.048 Uiso 1 1 d D . .
H6B H 0.196(7) 0.215(7) 0.427(2) 0.048 Uiso 1 1 d D . .
O7 O 0.0000 0.6976(8) 0.3343(4) 0.0424(15) Uani 1 2 d SD . .
H7A H 0.0000 0.812(2) 0.2958(17) 0.064 Uiso 1 2 d SD . .
H7B H 0.0000 0.720(3) 0.4065(10) 0.064 Uiso 1 2 d SD . .
H5 H 0.1007 0.0023 0.1245 0.064 Uiso 1 1 d R . .


_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
Rb1 O1 2.915(5) . ?
Rb1 O6 3.061(4) . ?
Rb1 O6 3.061(4) 4_655 ?
Rb1 O4 3.237(5) 3_565 ?
Rb1 O4 3.237(5) 2_565 ?
Rb1 O5 3.383(6) 2_565 ?
Rb1 O7 3.537(3) . ?
Rb1 O7 3.537(3) 1_655 ?
Rb1 P1 3.892(3) . ?
Rb1 Mg1 4.021(4) 2_565 ?
Rb1 Mg1 4.157(3) . ?
Rb1 Mg1 4.157(3) 1_655 ?
Rb1 H6A 3.22(5) . ?
Mg1 O4 2.066(4) 4 ?
Mg1 O4 2.066(4) . ?
Mg1 O6 2.094(4) . ?
Mg1 O6 2.094(4) 4 ?
Mg1 O5 2.118(5) . ?
Mg1 O7 2.134(6) . ?
Mg1 Rb1 4.021(4) 2_564 ?
Mg1 Rb1 4.157(3) 1_455 ?
P1 O2 1.538(3) . ?
P1 O2 1.538(3) 4_655 ?
P1 O1 1.540(5) . ?
P1 O3 1.553(4) . ?
O4 Rb1 3.237(5) 2_564 ?
O4 H4A 0.819(10) . ?
O4 H4B 0.813(10) . ?
O5 Rb1 3.383(6) 2_564 ?
O5 H5 0.9700 . ?
O6 H6A 0.834(10) . ?
O6 H6B 0.831(10) . ?
O7 Rb1 3.537(3) 1_455 ?
O7 H7A 0.830(10) . ?
O7 H7B 0.831(10) . ?

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 Rb1 O6 124.07(9) . . ?
O1 Rb1 O6 124.07(9) . 4_655 ?
O6 Rb1 O6 77.80(14) . 4_655 ?
O1 Rb1 O4 134.94(10) . 3_565 ?
O6 Rb1 O4 100.53(10) . 3_565 ?
O6 Rb1 O4 67.21(10) 4_655 3_565 ?
O1 Rb1 O4 134.94(10) . 2_565 ?
O6 Rb1 O4 67.21(10) . 2_565 ?
O6 Rb1 O4 100.53(10) 4_655 2_565 ?
O4 Rb1 O4 54.00(14) 3_565 2_565 ?
O1 Rb1 O5 95.40(13) . 2_565 ?
O6 Rb1 O5 119.02(9) . 2_565 ?
O6 Rb1 O5 119.02(9) 4_655 2_565 ?
O4 Rb1 O5 52.61(11) 3_565 2_565 ?
O4 Rb1 O5 52.61(11) 2_565 2_565 ?
O1 Rb1 O7 79.34(7) . . ?
O6 Rb1 O7 54.83(10) . . ?
O6 Rb1 O7 130.41(11) 4_655 . ?
O4 Rb1 O7 129.87(10) 3_565 . ?
O4 Rb1 O7 75.88(10) 2_565 . ?
O5 Rb1 O7 98.15(8) 2_565 . ?
O1 Rb1 O7 79.34(7) . 1_655 ?
O6 Rb1 O7 130.41(11) . 1_655 ?
O6 Rb1 O7 54.83(10) 4_655 1_655 ?
O4 Rb1 O7 75.88(10) 3_565 1_655 ?
O4 Rb1 O7 129.87(10) 2_565 1_655 ?
O5 Rb1 O7 98.15(8) 2_565 1_655 ?
O7 Rb1 O7 154.21(14) . 1_655 ?
O1 Rb1 P1 20.35(8) . . ?
O6 Rb1 P1 109.72(7) . . ?
O6 Rb1 P1 109.72(7) 4_655 . ?
O4 Rb1 P1 148.34(8) 3_565 . ?
O4 Rb1 P1 148.34(8) 2_565 . ?
O5 Rb1 P1 115.75(10) 2_565 . ?
O7 Rb1 P1 77.48(7) . . ?
O7 Rb1 P1 77.48(7) 1_655 . ?
O1 Rb1 Mg1 127.19(10) . 2_565 ?
O6 Rb1 Mg1 95.27(6) . 2_565 ?
O6 Rb1 Mg1 95.27(6) 4_655 2_565 ?
O4 Rb1 Mg1 30.73(7) 3_565 2_565 ?
O4 Rb1 Mg1 30.73(7) 2_565 2_565 ?
O5 Rb1 Mg1 31.78(9) 2_565 2_565 ?
O7 Rb1 Mg1 102.20(7) . 2_565 ?
O7 Rb1 Mg1 102.20(7) 1_655 2_565 ?
P1 Rb1 Mg1 147.54(6) . 2_565 ?
O1 Rb1 Mg1 95.88(7) . . ?
O6 Rb1 Mg1 28.97(6) . . ?
O6 Rb1 Mg1 99.60(9) 4_655 . ?
O4 Rb1 Mg1 127.05(8) 3_565 . ?
O4 Rb1 Mg1 81.34(9) 2_565 . ?
O5 Rb1 Mg1 122.49(4) 2_565 . ?
O7 Rb1 Mg1 30.89(9) . . ?
O7 Rb1 Mg1 139.36(9) 1_655 . ?
P1 Rb1 Mg1 84.55(5) . . ?
Mg1 Rb1 Mg1 112.06(4) 2_565 . ?
O1 Rb1 Mg1 95.88(7) . 1_655 ?
O6 Rb1 Mg1 99.60(9) . 1_655 ?
O6 Rb1 Mg1 28.97(6) 4_655 1_655 ?
O4 Rb1 Mg1 81.34(9) 3_565 1_655 ?
O4 Rb1 Mg1 127.05(8) 2_565 1_655 ?
O5 Rb1 Mg1 122.49(4) 2_565 1_655 ?
O7 Rb1 Mg1 139.36(9) . 1_655 ?
O7 Rb1 Mg1 30.89(9) 1_655 1_655 ?
P1 Rb1 Mg1 84.55(5) . 1_655 ?
Mg1 Rb1 Mg1 112.06(4) 2_565 1_655 ?
Mg1 Rb1 Mg1 112.08(8) . 1_655 ?
O1 Rb1 H6A 125.1(8) . . ?
O6 Rb1 H6A 15.0(3) . . ?
O6 Rb1 H6A 64.2(5) 4_655 . ?
O4 Rb1 H6A 99.5(8) 3_565 . ?
O4 Rb1 H6A 77.4(6) 2_565 . ?
O5 Rb1 H6A 130.0(6) 2_565 . ?
O7 Rb1 H6A 66.9(6) . . ?
O7 Rb1 H6A 115.5(3) 1_655 . ?
P1 Rb1 H6A 107.2(8) . . ?
Mg1 Rb1 H6A 102.1(7) 2_565 . ?
Mg1 Rb1 H6A 37.5(7) . . ?
Mg1 Rb1 H6A 84.6(3) 1_655 . ?
O4 Mg1 O4 90.7(3) 4 . ?
O4 Mg1 O6 178.13(19) 4 . ?
O4 Mg1 O6 87.88(16) . . ?
O4 Mg1 O6 87.88(16) 4 4 ?
O4 Mg1 O6 178.13(19) . 4 ?
O6 Mg1 O6 93.5(2) . 4 ?
O4 Mg1 O5 89.15(18) 4 . ?
O4 Mg1 O5 89.15(18) . . ?
O6 Mg1 O5 89.63(15) . . ?
O6 Mg1 O5 89.63(15) 4 . ?
O4 Mg1 O7 88.16(16) 4 . ?
O4 Mg1 O7 88.16(16) . . ?
O6 Mg1 O7 92.99(15) . . ?
O6 Mg1 O7 92.99(15) 4 . ?
O5 Mg1 O7 176.2(2) . . ?
O4 Mg1 Rb1 53.19(14) 4 2_564 ?
O4 Mg1 Rb1 53.19(14) . 2_564 ?
O6 Mg1 Rb1 124.94(11) . 2_564 ?
O6 Mg1 Rb1 124.94(11) 4 2_564 ?
O5 Mg1 Rb1 57.27(16) . 2_564 ?
O7 Mg1 Rb1 118.90(14) . 2_564 ?
O4 Mg1 Rb1 134.92(15) 4 . ?
O4 Mg1 Rb1 61.72(14) . . ?
O6 Mg1 Rb1 45.07(11) . . ?
O6 Mg1 Rb1 120.15(13) 4 . ?
O5 Mg1 Rb1 122.48(5) . . ?
O7 Mg1 Rb1 58.30(5) . . ?
Rb1 Mg1 Rb1 114.83(4) 2_564 . ?
O4 Mg1 Rb1 61.72(14) 4 1_455 ?
O4 Mg1 Rb1 134.92(15) . 1_455 ?
O6 Mg1 Rb1 120.15(13) . 1_455 ?
O6 Mg1 Rb1 45.07(11) 4 1_455 ?
O5 Mg1 Rb1 122.48(5) . 1_455 ?
O7 Mg1 Rb1 58.30(5) . 1_455 ?
Rb1 Mg1 Rb1 114.83(4) 2_564 1_455 ?
Rb1 Mg1 Rb1 112.07(8) . 1_455 ?
O2 P1 O2 110.1(3) . 4_655 ?
O2 P1 O1 110.32(18) . . ?
O2 P1 O1 110.32(18) 4_655 . ?
O2 P1 O3 108.51(17) . . ?
O2 P1 O3 108.51(17) 4_655 . ?
O1 P1 O3 109.0(3) . . ?
O2 P1 Rb1 87.80(16) . . ?
O2 P1 Rb1 87.80(16) 4_655 . ?
O1 P1 Rb1 41.16(17) . . ?
O3 P1 Rb1 150.18(19) . . ?
P1 O1 Rb1 118.5(2) . . ?
Mg1 O4 Rb1 96.09(16) . 2_564 ?
Mg1 O4 H4A 120(3) . . ?
Rb1 O4 H4A 104(4) 2_564 . ?
Mg1 O4 H4B 120(3) . . ?
Rb1 O4 H4B 85(4) 2_564 . ?
H4A O4 H4B 117(2) . . ?
Mg1 O5 Rb1 90.94(18) . 2_564 ?
Mg1 O5 H5 133.7 . . ?
Rb1 O5 H5 83.8 2_564 . ?
Mg1 O6 Rb1 105.96(13) . . ?
Mg1 O6 H6A 112(3) . . ?
Rb1 O6 H6A 93(4) . . ?
Mg1 O6 H6B 121(3) . . ?
Rb1 O6 H6B 109(4) . . ?
H6A O6 H6B 111.5(18) . . ?
Mg1 O7 Rb1 90.81(9) . . ?
Mg1 O7 Rb1 90.81(9) . 1_455 ?
Rb1 O7 Rb1 154.21(14) . 1_455 ?
Mg1 O7 H7A 122.6(15) . . ?
Rb1 O7 H7A 100.4(2) . . ?
Rb1 O7 H7A 100.4(2) 1_455 . ?
Mg1 O7 H7B 125.2(14) . . ?
Rb1 O7 H7B 79.03(18) . . ?
Rb1 O7 H7B 79.03(18) 1_455 . ?
H7A O7 H7B 112.2(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O2 0.819(10) 1.861(18) 2.657(5) 164(5) .
O4 H4B O3 0.813(10) 1.856(11) 2.669(5) 177(5) 1_545
O5 H5 O2 0.97 1.71 2.660(4) 165.0 1_545
O6 H6B O2 0.831(10) 1.858(15) 2.680(5) 170(5) 2_565
O7 H7A O5 0.830(10) 2.300(13) 3.121(8) 170(2) 1_565
O7 H7B O3 0.831(10) 1.792(12) 2.622(7) 177(2) 2_575

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.089
