# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CsZnBSiO
_database_code_depnum_ccdc_archive 'CCDC 2121726'
loop_
_audit_author_name
_audit_author_address
Tohtihaji.Bahti
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Cs O8 Si2 Zn2'
_chemical_formula_weight         458.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   8.4465(3)
_cell_length_b                   19.4949(7)
_cell_length_c                   4.9631(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     817.24(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    5533
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.728
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    10.566
_shelx_estimated_absorpt_T_min   0.5423
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.71471
_exptl_absorpt_correction_T_max  0.76746
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9143
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1003
_reflns_number_gt                911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+2.9984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1003
_refine_ls_number_parameters     71
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.154
_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_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
Cs1 Cs 1.000000 0.61398(3) 0.3614(3) 0.02400(19) Uani 1 2 d S T P . .
Zn1 Zn 0.81048(8) 0.79558(3) 0.3635(4) 0.0132(2) Uani 1 1 d . . . . .
Si1 Si 1.3141(2) 0.45442(9) 0.3556(16) 0.0300(5) Uani 1 1 d . . . . .
B1 B 0.500000 0.7287(6) 0.352(6) 0.013(2) Uani 1 2 d S T P . .
O1 O 1.500000 0.4425(5) 0.355(5) 0.047(3) Uani 1 2 d S T P . .
O2 O 1.2255(5) 0.3854(2) 0.370(3) 0.0230(11) Uani 1 1 d . . . . .
O3 O 1.2602(8) 0.5048(8) 0.598(4) 0.074(3) Uani 1 1 d . . . . .
O4 O 0.6426(7) 0.7322(3) 0.4881(11) 0.0184(11) Uani 1 1 d . . . . .
O5 O 1.000000 0.7731(4) 0.5723(15) 0.0177(16) Uani 1 2 d S T P . .


_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 O2 3.094(12) 2_764 ?
Cs1 O2 3.094(12) 3_564 ?
Cs1 O2 3.162(13) 3_565 ?
Cs1 O2 3.162(13) 2_765 ?
Cs1 O5 3.273(8) . ?
Cs1 O3 3.277(16) . ?
Cs1 O3 3.277(16) 4_755 ?
Cs1 O3 3.451(17) 2_764 ?
Cs1 O3 3.451(17) 3_564 ?
Cs1 O4 3.725(6) 7_564 ?
Cs1 O4 3.725(6) 6_664 ?
Cs1 Si1 3.852(5) 3_565 ?
Zn1 O2 1.893(4) 5_455 ?
Zn1 O5 1.957(4) . ?
Zn1 O4 1.980(6) . ?
Zn1 O4 1.980(6) 6_664 ?
Si1 O2 1.541(5) . ?
Si1 O3 1.574(18) 3_564 ?
Si1 O1 1.587(2) . ?
Si1 O3 1.618(17) . ?
B1 O4 1.383(16) 4_655 ?
B1 O4 1.383(16) . ?
B1 O5 1.39(3) 6_664 ?

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
O2 Cs1 O2 76.0(4) 2_764 3_564 ?
O2 Cs1 O2 179.0(3) 2_764 3_565 ?
O2 Cs1 O2 104.98(14) 3_564 3_565 ?
O2 Cs1 O2 104.98(14) 2_764 2_765 ?
O2 Cs1 O2 179.0(3) 3_564 2_765 ?
O2 Cs1 O2 74.1(3) 3_565 2_765 ?
O2 Cs1 O5 104.40(13) 2_764 . ?
O2 Cs1 O5 104.40(13) 3_564 . ?
O2 Cs1 O5 75.01(13) 3_565 . ?
O2 Cs1 O5 75.01(13) 2_765 . ?
O2 Cs1 O3 134.2(3) 2_764 . ?
O2 Cs1 O3 82.6(4) 3_564 . ?
O2 Cs1 O3 46.6(3) 3_565 . ?
O2 Cs1 O3 96.9(4) 2_765 . ?
O5 Cs1 O3 120.1(3) . . ?
O2 Cs1 O3 82.6(4) 2_764 4_755 ?
O2 Cs1 O3 134.2(3) 3_564 4_755 ?
O2 Cs1 O3 96.9(4) 3_565 4_755 ?
O2 Cs1 O3 46.6(3) 2_765 4_755 ?
O5 Cs1 O3 120.1(3) . 4_755 ?
O3 Cs1 O3 84.3(5) . 4_755 ?
O2 Cs1 O3 46.5(3) 2_764 2_764 ?
O2 Cs1 O3 95.5(4) 3_564 2_764 ?
O2 Cs1 O3 133.5(3) 3_565 2_764 ?
O2 Cs1 O3 85.5(3) 2_765 2_764 ?
O5 Cs1 O3 139.2(2) . 2_764 ?
O3 Cs1 O3 97.31(14) . 2_764 ?
O3 Cs1 O3 43.32(7) 4_755 2_764 ?
O2 Cs1 O3 95.5(4) 2_764 3_564 ?
O2 Cs1 O3 46.5(3) 3_564 3_564 ?
O2 Cs1 O3 85.5(3) 3_565 3_564 ?
O2 Cs1 O3 133.5(3) 2_765 3_564 ?
O5 Cs1 O3 139.2(2) . 3_564 ?
O3 Cs1 O3 43.32(7) . 3_564 ?
O3 Cs1 O3 97.31(14) 4_755 3_564 ?
O3 Cs1 O3 79.1(5) 2_764 3_564 ?
O2 Cs1 O4 78.71(16) 2_764 7_564 ?
O2 Cs1 O4 53.57(12) 3_564 7_564 ?
O2 Cs1 O4 101.50(15) 3_565 7_564 ?
O2 Cs1 O4 126.08(12) 2_765 7_564 ?
O5 Cs1 O4 52.87(15) . 7_564 ?
O3 Cs1 O4 118.9(3) . 7_564 ?
O3 Cs1 O4 156.6(3) 4_755 7_564 ?
O3 Cs1 O4 123.9(3) 2_764 7_564 ?
O3 Cs1 O4 98.4(2) 3_564 7_564 ?
O2 Cs1 O4 53.57(12) 2_764 6_664 ?
O2 Cs1 O4 78.71(16) 3_564 6_664 ?
O2 Cs1 O4 126.08(12) 3_565 6_664 ?
O2 Cs1 O4 101.50(15) 2_765 6_664 ?
O5 Cs1 O4 52.87(15) . 6_664 ?
O3 Cs1 O4 156.6(3) . 6_664 ?
O3 Cs1 O4 118.9(3) 4_755 6_664 ?
O3 Cs1 O4 98.4(2) 2_764 6_664 ?
O3 Cs1 O4 123.9(3) 3_564 6_664 ?
O4 Cs1 O4 37.74(17) 7_564 6_664 ?
O2 Cs1 Si1 158.00(12) 2_764 3_565 ?
O2 Cs1 Si1 94.5(2) 3_564 3_565 ?
O2 Cs1 Si1 22.77(12) 3_565 3_565 ?
O2 Cs1 Si1 84.71(18) 2_765 3_565 ?
O5 Cs1 Si1 97.14(11) . 3_565 ?
O3 Cs1 Si1 23.8(3) . 3_565 ?
O3 Cs1 Si1 90.5(3) 4_755 3_565 ?
O3 Cs1 Si1 116.6(2) 2_764 3_565 ?
O3 Cs1 Si1 64.5(3) 3_564 3_565 ?
O4 Cs1 Si1 111.88(9) 7_564 3_565 ?
O4 Cs1 Si1 144.91(9) 6_664 3_565 ?
O2 Zn1 O5 120.6(4) 5_455 . ?
O2 Zn1 O4 107.5(2) 5_455 . ?
O5 Zn1 O4 106.3(3) . . ?
O2 Zn1 O4 110.2(5) 5_455 6_664 ?
O5 Zn1 O4 105.9(3) . 6_664 ?
O4 Zn1 O4 105.45(19) . 6_664 ?
O2 Zn1 Cs1 177.8(3) 5_455 . ?
O5 Zn1 Cs1 57.3(2) . . ?
O4 Zn1 Cs1 74.16(17) . . ?
O4 Zn1 Cs1 70.48(17) 6_664 . ?
O2 Zn1 Cs1 48.3(4) 5_455 6_665 ?
O5 Zn1 Cs1 107.9(2) . 6_665 ?
O4 Zn1 Cs1 67.28(17) . 6_665 ?
O4 Zn1 Cs1 146.14(17) 6_664 6_665 ?
Cs1 Zn1 Cs1 132.19(5) . 6_665 ?
O2 Zn1 Cs1 50.1(4) 5_455 6_664 ?
O5 Zn1 Cs1 163.6(2) . 6_664 ?
O4 Zn1 Cs1 90.01(16) . 6_664 ?
O4 Zn1 Cs1 70.57(17) 6_664 6_664 ?
Cs1 Zn1 Cs1 131.75(5) . 6_664 ?
Cs1 Zn1 Cs1 76.285(13) 6_665 6_664 ?
O2 Si1 O3 109.7(10) . 3_564 ?
O2 Si1 O1 110.7(4) . . ?
O3 Si1 O1 111.0(10) 3_564 . ?
O2 Si1 O3 111.0(10) . . ?
O3 Si1 O3 102.5(2) 3_564 . ?
O1 Si1 O3 111.7(10) . . ?
O2 Si1 Cs1 52.6(5) . 2_764 ?
O3 Si1 Cs1 57.2(6) 3_564 2_764 ?
O1 Si1 Cs1 129.0(9) . 2_764 ?
O3 Si1 Cs1 119.3(3) . 2_764 ?
O2 Si1 Cs1 48.6(5) . 2_765 ?
O3 Si1 Cs1 120.0(4) 3_564 2_765 ?
O1 Si1 Cs1 128.8(7) . 2_765 ?
O3 Si1 Cs1 62.4(7) . 2_765 ?
Cs1 Si1 Cs1 79.76(4) 2_764 2_765 ?
O2 Si1 Cs1 110.37(19) . . ?
O3 Si1 Cs1 55.5(7) 3_564 . ?
O1 Si1 Cs1 138.9(3) . . ?
O3 Si1 Cs1 49.5(7) . . ?
Cs1 Si1 Cs1 79.67(7) 2_764 . ?
Cs1 Si1 Cs1 79.25(7) 2_765 . ?
O4 B1 O4 121(2) 4_655 . ?
O4 B1 O5 119.4(10) 4_655 6_664 ?
O4 B1 O5 119.4(10) . 6_664 ?
O4 B1 Cs1 105.4(6) 4_655 6_664 ?
O4 B1 Cs1 105.4(6) . 6_664 ?
O5 B1 Cs1 53.0(6) 6_664 6_664 ?
Si1 O1 Si1 163.2(7) . 4_855 ?
Si1 O2 Zn1 128.5(3) . 5_545 ?
Si1 O2 Cs1 109.4(6) . 2_765 ?
Zn1 O2 Cs1 104.5(4) 5_545 2_765 ?
Si1 O2 Cs1 104.6(6) . 2_764 ?
Zn1 O2 Cs1 102.6(5) 5_545 2_764 ?
Cs1 O2 Cs1 104.98(14) 2_765 2_764 ?
Si1 O3 Si1 146.0(6) 3_565 . ?
Si1 O3 Cs1 99.1(6) 3_565 . ?
Si1 O3 Cs1 108.5(10) . . ?
Si1 O3 Cs1 102.4(10) 3_565 2_765 ?
Si1 O3 Cs1 93.1(6) . 2_765 ?
Cs1 O3 Cs1 98.30(19) . 2_765 ?
B1 O4 Zn1 120.1(8) . . ?
B1 O4 Zn1 128.4(10) . 6_665 ?
Zn1 O4 Zn1 108.7(3) . 6_665 ?
B1 O4 Cs1 90.0(8) . 6_665 ?
Zn1 O4 Cs1 83.36(18) . 6_665 ?
Zn1 O4 Cs1 79.45(17) 6_665 6_665 ?
B1 O5 Zn1 122.3(2) 6_665 4_755 ?
B1 O5 Zn1 122.3(2) 6_665 . ?
Zn1 O5 Zn1 109.8(4) 4_755 . ?
B1 O5 Cs1 107.2(6) 6_665 . ?
Zn1 O5 Cs1 92.5(2) 4_755 . ?
Zn1 O5 Cs1 92.5(2) . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_abbsio
_database_code_depnum_ccdc_archive 'CCDC 2121727'
loop_
_audit_author_name
_audit_author_address
Tohtihaji.Bahti
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B O8 Rb Si2 Zn2'
_chemical_formula_weight         411.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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   'Cmc2(1) '

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

_cell_length_a                   8.3083(5)
_cell_length_b                   19.3454(14)
_cell_length_c                   4.9350(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     793.19(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1902
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      27.11

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    12.459
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.2554
_exptl_absorpt_correction_T_max  0.4825
_exptl_absorpt_process_details   face-index

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9181
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.52
_reflns_number_total             955
_reflns_number_gt                900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0124P)²+8.9947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_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   0.070(13)
_refine_ls_number_reflns         955
_refine_ls_number_parameters     71
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003

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 1.0000 0.883188(17) 0.39752(14) 0.02430(8) Uani 1 2 d S . .
Zn1 Zn 0.80751(3) 0.703437(12) 0.40513(9) 0.01189(5) Uani 1 1 d . . .
Si1 Si 1.30881(8) 1.04542(3) 0.3705(2) 0.0252(2) Uani 1 1 d . . .
B1 B 0.5000 0.77295(16) 0.3918(11) 0.0127(7) Uani 1 2 d S . .
O1 O 1.21410(18) 1.11425(7) 0.4232(5) 0.0163(3) Uani 1 1 d U . .
O2 O 1.5000 1.05837(14) 0.3735(7) 0.0260(5) Uani 1 2 d SU . .
O3 O 1.2608(3) 0.98424(11) 0.5684(4) 0.0309(6) Uani 1 1 d . . .
O4 O 0.6457(2) 0.77108(10) 0.5183(4) 0.0191(5) Uani 1 1 d . . .
O5 O 1.0000 0.72754(15) 0.6060(5) 0.0187(7) Uani 1 2 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
Rb1 O1 2.940(2) 2_774 ?
Rb1 O1 2.940(2) 3_574 ?
Rb1 O3 3.038(2) 4_755 ?
Rb1 O3 3.038(2) . ?
Rb1 O1 3.146(2) 3_575 ?
Rb1 O1 3.146(2) 2_775 ?
Rb1 O5 3.182(3) . ?
Rb1 Si1 3.7334(10) 3_575 ?
Rb1 Si1 3.7334(10) 2_775 ?
Rb1 Zn1 3.8277(4) . ?
Rb1 Zn1 3.8277(4) 4_755 ?
Rb1 Si1 3.9057(10) 2_774 ?
Zn1 O1 1.8940(15) 5_445 ?
Zn1 O5 1.9384(15) . ?
Zn1 O4 1.9575(19) . ?
Zn1 O4 2.0096(19) 6_664 ?
Zn1 Rb1 3.9039(6) 6_665 ?
Zn1 Rb1 3.9511(6) 6_664 ?
Si1 O1 1.5683(16) . ?
Si1 O3 1.585(2) . ?
Si1 O2 1.6082(8) . ?
Si1 O3 1.647(2) 3_574 ?
Si1 Rb1 3.7334(9) 2_774 ?
Si1 Rb1 3.9057(10) 2_775 ?
B1 O4 1.362(3) 4_655 ?
B1 O4 1.362(3) . ?
B1 O5 1.410(6) 6_664 ?
O1 Zn1 1.8940(15) 5 ?
O1 Rb1 2.940(2) 2_775 ?
O1 Rb1 3.146(2) 2_774 ?
O2 Si1 1.6081(8) 4_855 ?
O3 Si1 1.647(2) 3_575 ?
O4 Zn1 2.0096(19) 6_665 ?
O5 B1 1.410(6) 6_665 ?
O5 Zn1 1.9384(15) 4_755 ?

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 O1 74.45(8) 2_774 3_574 ?
O1 Rb1 O3 77.21(5) 2_774 4_755 ?
O1 Rb1 O3 129.91(5) 3_574 4_755 ?
O1 Rb1 O3 129.91(5) 2_774 . ?
O1 Rb1 O3 77.21(5) 3_574 . ?
O3 Rb1 O3 91.01(9) 4_755 . ?
O1 Rb1 O1 176.64(6) 2_774 3_575 ?
O1 Rb1 O1 108.31(5) 3_574 3_575 ?
O3 Rb1 O1 99.46(5) 4_755 3_575 ?
O3 Rb1 O1 50.03(5) . 3_575 ?
O1 Rb1 O1 108.31(5) 2_774 2_775 ?
O1 Rb1 O1 176.64(6) 3_574 2_775 ?
O3 Rb1 O1 50.03(5) 4_755 2_775 ?
O3 Rb1 O1 99.46(5) . 2_775 ?
O1 Rb1 O1 68.87(7) 3_575 2_775 ?
O1 Rb1 O5 105.86(5) 2_774 . ?
O1 Rb1 O5 105.86(5) 3_574 . ?
O3 Rb1 O5 121.28(5) 4_755 . ?
O3 Rb1 O5 121.29(5) . . ?
O1 Rb1 O5 75.43(5) 3_575 . ?
O1 Rb1 O5 75.43(5) 2_775 . ?
O1 Rb1 Si1 155.12(3) 2_774 3_575 ?
O1 Rb1 Si1 94.34(4) 3_574 3_575 ?
O3 Rb1 Si1 94.51(5) 4_755 3_575 ?
O3 Rb1 Si1 25.61(4) . 3_575 ?
O1 Rb1 Si1 24.49(3) 3_575 3_575 ?
O1 Rb1 Si1 82.37(4) 2_775 3_575 ?
O5 Rb1 Si1 98.51(4) . 3_575 ?
O1 Rb1 Si1 94.34(4) 2_774 2_775 ?
O1 Rb1 Si1 155.12(3) 3_574 2_775 ?
O3 Rb1 Si1 25.61(4) 4_755 2_775 ?
O3 Rb1 Si1 94.51(5) . 2_775 ?
O1 Rb1 Si1 82.37(4) 3_575 2_775 ?
O1 Rb1 Si1 24.49(3) 2_775 2_775 ?
O5 Rb1 Si1 98.51(4) . 2_775 ?
Si1 Rb1 Si1 86.82(3) 3_575 2_775 ?
O1 Rb1 Zn1 76.73(3) 2_774 . ?
O1 Rb1 Zn1 106.02(3) 3_574 . ?
O3 Rb1 Zn1 106.49(4) 4_755 . ?
O3 Rb1 Zn1 151.64(4) . . ?
O1 Rb1 Zn1 104.03(3) 3_575 . ?
O1 Rb1 Zn1 76.70(3) 2_775 . ?
O5 Rb1 Zn1 30.36(3) . . ?
Si1 Rb1 Zn1 128.10(2) 3_575 . ?
Si1 Rb1 Zn1 92.452(14) 2_775 . ?
O1 Rb1 Zn1 106.02(3) 2_774 4_755 ?
O1 Rb1 Zn1 76.73(3) 3_574 4_755 ?
O3 Rb1 Zn1 151.64(4) 4_755 4_755 ?
O3 Rb1 Zn1 106.49(4) . 4_755 ?
O1 Rb1 Zn1 76.70(3) 3_575 4_755 ?
O1 Rb1 Zn1 104.04(3) 2_775 4_755 ?
O5 Rb1 Zn1 30.36(3) . 4_755 ?
Si1 Rb1 Zn1 92.451(14) 3_575 4_755 ?
Si1 Rb1 Zn1 128.10(2) 2_775 4_755 ?
Zn1 Rb1 Zn1 49.394(9) . 4_755 ?
O1 Rb1 Si1 21.01(3) 2_774 2_774 ?
O1 Rb1 Si1 82.03(4) 3_574 2_774 ?
O3 Rb1 Si1 59.25(4) 4_755 2_774 ?
O3 Rb1 Si1 115.20(4) . 2_774 ?
O1 Rb1 Si1 156.21(3) 3_575 2_774 ?
O1 Rb1 Si1 99.91(4) 2_775 2_774 ?
O5 Rb1 Si1 123.36(3) . 2_774 ?
Si1 Rb1 Si1 137.48(2) 3_575 2_774 ?
Si1 Rb1 Si1 80.450(14) 2_775 2_774 ?
Zn1 Rb1 Si1 93.054(14) . 2_774 ?
Zn1 Rb1 Si1 127.029(19) 4_755 2_774 ?
O1 Zn1 O5 122.21(10) 5_445 . ?
O1 Zn1 O4 108.31(8) 5_445 . ?
O5 Zn1 O4 105.07(9) . . ?
O1 Zn1 O4 110.34(9) 5_445 6_664 ?
O5 Zn1 O4 105.49(9) . 6_664 ?
O4 Zn1 O4 103.88(6) . 6_664 ?
O1 Zn1 Rb1 177.81(8) 5_445 . ?
O5 Zn1 Rb1 56.07(8) . . ?
O4 Zn1 Rb1 71.49(6) . . ?
O4 Zn1 Rb1 71.76(6) 6_664 . ?
O1 Zn1 Rb1 46.49(7) 5_445 6_665 ?
O5 Zn1 Rb1 108.96(7) . 6_665 ?
O4 Zn1 Rb1 70.12(6) . 6_665 ?
O4 Zn1 Rb1 145.41(6) 6_664 6_665 ?
Rb1 Zn1 Rb1 132.030(18) . 6_665 ?
O1 Zn1 Rb1 51.58(7) 5_445 6_664 ?
O5 Zn1 Rb1 163.68(7) . 6_664 ?
O4 Zn1 Rb1 91.16(6) . 6_664 ?
O4 Zn1 Rb1 68.10(6) 6_664 6_664 ?
Rb1 Zn1 Rb1 130.488(18) . 6_664 ?
Rb1 Zn1 Rb1 77.842(7) 6_665 6_664 ?
O1 Si1 O3 113.91(12) . . ?
O1 Si1 O2 111.21(12) . . ?
O3 Si1 O2 111.05(15) . . ?
O1 Si1 O3 108.93(12) . 3_574 ?
O3 Si1 O3 103.68(7) . 3_574 ?
O2 Si1 O3 107.58(16) . 3_574 ?
O1 Si1 Rb1 56.28(9) . 2_774 ?
O3 Si1 Rb1 119.22(9) . 2_774 ?
O2 Si1 Rb1 128.83(12) . 2_774 ?
O3 Si1 Rb1 52.86(8) 3_574 2_774 ?
O1 Si1 Rb1 42.25(8) . 2_775 ?
O3 Si1 Rb1 71.85(9) . 2_775 ?
O2 Si1 Rb1 125.98(12) . 2_775 ?
O3 Si1 Rb1 124.54(9) 3_574 2_775 ?
Rb1 Si1 Rb1 80.450(14) 2_774 2_775 ?
O1 Si1 Rb1 109.52(6) . . ?
O3 Si1 Rb1 40.79(8) . . ?
O2 Si1 Rb1 138.16(10) . . ?
O3 Si1 Rb1 66.85(8) 3_574 . ?
Rb1 Si1 Rb1 82.650(17) 2_774 . ?
Rb1 Si1 Rb1 80.570(17) 2_775 . ?
O4 B1 O4 125.3(4) 4_655 . ?
O4 B1 O5 117.3(2) 4_655 6_664 ?
O4 B1 O5 117.3(2) . 6_664 ?
Si1 O1 Zn1 124.06(10) . 5 ?
Si1 O1 Rb1 116.74(10) . 2_775 ?
Zn1 O1 Rb1 105.66(8) 5 2_775 ?
Si1 O1 Rb1 99.23(10) . 2_774 ?
Zn1 O1 Rb1 100.28(8) 5 2_774 ?
Rb1 O1 Rb1 108.31(5) 2_775 2_774 ?
Si1 O2 Si1 162.04(19) 4_855 . ?
Si1 O3 Si1 139.19(15) . 3_575 ?
Si1 O3 Rb1 119.28(11) . . ?
Si1 O3 Rb1 101.53(10) 3_575 . ?
B1 O4 Zn1 119.8(2) . . ?
B1 O4 Zn1 126.9(2) . 6_665 ?
Zn1 O4 Zn1 107.58(9) . 6_665 ?
B1 O5 Zn1 120.64(9) 6_665 . ?
B1 O5 Zn1 120.64(9) 6_665 4_755 ?
Zn1 O5 Zn1 111.19(13) . 4_755 ?
B1 O5 Rb1 109.24(19) 6_665 . ?
Zn1 O5 Rb1 93.57(9) . . ?
Zn1 O5 Rb1 93.57(9) 4_755 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.191
