#------------------------------------------------------------------------------
#$Date: 2022-06-18 00:57:06 +0300 (Sat, 18 Jun 2022) $
#$Revision: 276084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130239
loop_
_publ_author_name
'Yox, Philip'
'Porter, Andrew P.'
'Dorn, Rick W.'
'Kyveryga, Victoria'
'Rossini, Aaron J.'
'Kovnir, Kirill'
_publ_section_title
;
 Semiconducting silicon--phosphorus frameworks for caging exotic
 polycations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02304K
_journal_year                    2022
_chemical_formula_sum            'Ba6 I0.88 P20 Rb1.12 Si12'
_chemical_formula_weight         1987.71
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8551(5)
_cell_length_b                   15.8551(5)
_cell_length_c                   15.8551(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      3.64
_cell_volume                     3985.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Venture D8 Photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9882
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         3.635
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    8.997
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_diffrn    3.321
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.000140(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         435
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0058P)²+16.5306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0262
_refine_ls_wR_factor_ref         0.0265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                411
_reflns_number_total             435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02304k2.cif
_cod_data_source_block           PY646_RbBaSiPI_aMixed
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3985.7(4)
_cod_database_code               7130239
_shelx_shelxl_version_number     2018/3
_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'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'
'z, 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'
'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, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+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'
'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, -y+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, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+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'
'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'
'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'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-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'
'-z, -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'
'-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, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+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'
'-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, y+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, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+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'
'-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'
'-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'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Ba1 Ba 0.500000 0.22115(5) 0.500000 0.00629(10) Uani 0.941(3) 8 d S T P . .
Rb11 Rb 0.500000 0.1968(8) 0.500000 0.00629(10) Uani 0.074(5) 8 d S T P . .
I1 I 0.500000 0.000000 0.500000 0.00552(18) Uani 0.891(4) 48 d S T P . .
Rb1 Rb 0.500000 0.500000 0.500000 0.0134(11) Uani 0.66(3) 48 d S T P . .
Ba11 Ba 0.500000 0.500000 0.5266(8) 0.0134(11) Uani 0.042(3) 8 d S T P . .
P1 P 0.500000 0.32775(3) 0.67225(3) 0.00467(12) Uani 1 4 d S T P . .
P2 P 0.33512(3) 0.16488(3) 0.66488(3) 0.00393(14) Uani 1 6 d S T P . .
Si1 Si 0.41205(4) 0.250000 0.750000 0.00379(13) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Ba1 P1 116.50(3) 105_666 106_565 ?
P1 Ba1 P1 73.923(14) 105_666 98_556 ?
P1 Ba1 P1 73.923(14) 106_565 98_556 ?
P1 Ba1 P1 73.923(14) 105_666 . ?
P1 Ba1 P1 73.923(14) 106_565 . ?
P1 Ba1 P1 116.50(3) 98_556 . ?
P1 Ba1 I1 121.751(15) 105_666 . ?
P1 Ba1 I1 121.751(15) 106_565 . ?
P1 Ba1 I1 121.751(15) 98_556 . ?
P1 Ba1 I1 121.751(15) . . ?
P1 Ba1 Ba11 58.249(15) 105_666 105_666 ?
P1 Ba1 Ba11 58.249(15) 106_565 105_666 ?
P1 Ba1 Ba11 58.249(15) 98_556 105_666 ?
P1 Ba1 Ba11 58.249(15) . 105_666 ?
I1 Ba1 Ba11 180.0 . 105_666 ?
P1 Ba1 Rb1 58.249(15) 105_666 . ?
P1 Ba1 Rb1 58.249(15) 106_565 . ?
P1 Ba1 Rb1 58.249(15) 98_556 . ?
P1 Ba1 Rb1 58.249(15) . . ?
I1 Ba1 Rb1 180.0 . . ?
Ba11 Ba1 Rb1 0.000(1) 105_666 . ?
P1 Ba1 Ba11 58.409(12) 105_666 . ?
P1 Ba1 Ba11 58.409(12) 106_565 . ?
P1 Ba1 Ba11 63.70(16) 98_556 . ?
P1 Ba1 Ba11 52.80(18) . . ?
I1 Ba1 Ba11 174.55(17) . . ?
Ba11 Ba1 Ba11 5.45(17) 105_666 . ?
Rb1 Ba1 Ba11 5.45(17) . . ?
P1 Ba1 Ba11 52.80(18) 105_666 5 ?
P1 Ba1 Ba11 63.70(16) 106_565 5 ?
P1 Ba1 Ba11 58.409(13) 98_556 5 ?
P1 Ba1 Ba11 58.409(12) . 5 ?
I1 Ba1 Ba11 174.55(17) . 5 ?
Ba11 Ba1 Ba11 5.45(17) 105_666 5 ?
Rb1 Ba1 Ba11 5.45(17) . 5 ?
Ba11 Ba1 Ba11 7.7(2) . 5 ?
P1 Ba1 Ba11 63.70(16) 105_666 101_666 ?
P1 Ba1 Ba11 52.80(18) 106_565 101_666 ?
P1 Ba1 Ba11 58.409(12) 98_556 101_666 ?
P1 Ba1 Ba11 58.409(12) . 101_666 ?
I1 Ba1 Ba11 174.55(17) . 101_666 ?
Ba11 Ba1 Ba11 5.45(17) 105_666 101_666 ?
Rb1 Ba1 Ba11 5.45(17) . 101_666 ?
Ba11 Ba1 Ba11 7.7(2) . 101_666 ?
Ba11 Ba1 Ba11 10.9(3) 5 101_666 ?
P1 Ba1 Ba11 58.409(12) 105_666 97_666 ?
P1 Ba1 Ba11 58.409(13) 106_565 97_666 ?
P1 Ba1 Ba11 52.80(18) 98_556 97_666 ?
P1 Ba1 Ba11 63.70(16) . 97_666 ?
I1 Ba1 Ba11 174.55(17) . 97_666 ?
Ba11 Ba1 Ba11 5.45(17) 105_666 97_666 ?
Rb1 Ba1 Ba11 5.45(17) . 97_666 ?
Ba11 Ba1 Ba11 10.9(3) . 97_666 ?
Ba11 Ba1 Ba11 7.7(2) 5 97_666 ?
Ba11 Ba1 Ba11 7.7(2) 101_666 97_666 ?
P1 Ba1 Rb11 163.41(10) 105_666 177_556 ?
P1 Ba1 Rb11 80.09(12) 106_565 177_556 ?
P1 Ba1 Rb11 113.15(5) 98_556 177_556 ?
P1 Ba1 Rb11 113.15(5) . 177_556 ?
I1 Ba1 Rb11 41.66(11) . 177_556 ?
Ba11 Ba1 Rb11 138.34(11) 105_666 177_556 ?
Rb1 Ba1 Rb11 138.34(11) . 177_556 ?
Ba11 Ba1 Rb11 138.05(10) . 177_556 ?
Ba11 Ba1 Rb11 143.8(3) 5 177_556 ?
Ba11 Ba1 Rb11 132.89(12) 101_666 177_556 ?
Ba11 Ba1 Rb11 138.05(10) 97_666 177_556 ?
I1 Rb11 P1 127.25(17) . 105_666 ?
I1 Rb11 P1 127.25(17) . 106_565 ?
P1 Rb11 P1 105.5(3) 105_666 106_565 ?
I1 Rb11 P1 127.25(17) . 98_556 ?
P1 Rb11 P1 68.51(17) 105_666 98_556 ?
P1 Rb11 P1 68.51(17) 106_565 98_556 ?
I1 Rb11 P1 127.25(17) . . ?
P1 Rb11 P1 68.51(17) 105_666 . ?
P1 Rb11 P1 68.51(17) 106_565 . ?
P1 Rb11 P1 105.5(3) 98_556 . ?
I1 Rb11 P2 82.21(19) . 98_556 ?
P1 Rb11 P2 129.8(2) 105_666 98_556 ?
P1 Rb11 P2 61.60(5) 106_565 98_556 ?
P1 Rb11 P2 61.60(5) 98_556 98_556 ?
P1 Rb11 P2 129.8(2) . 98_556 ?
I1 Rb11 P2 82.21(19) . 100_655 ?
P1 Rb11 P2 61.60(5) 105_666 100_655 ?
P1 Rb11 P2 129.8(2) 106_565 100_655 ?
P1 Rb11 P2 129.8(2) 98_556 100_655 ?
P1 Rb11 P2 61.60(5) . 100_655 ?
P2 Rb11 P2 164.4(4) 98_556 100_655 ?
I1 Rb11 P2 82.21(19) . 3_656 ?
P1 Rb11 P2 61.60(5) 105_666 3_656 ?
P1 Rb11 P2 129.8(2) 106_565 3_656 ?
P1 Rb11 P2 61.60(5) 98_556 3_656 ?
P1 Rb11 P2 129.8(2) . 3_656 ?
P2 Rb11 P2 88.95(5) 98_556 3_656 ?
P2 Rb11 P2 88.95(5) 100_655 3_656 ?
I1 Rb11 P2 82.21(19) . . ?
P1 Rb11 P2 129.8(2) 105_666 . ?
P1 Rb11 P2 61.60(5) 106_565 . ?
P1 Rb11 P2 129.8(2) 98_556 . ?
P1 Rb11 P2 61.60(5) . . ?
P2 Rb11 P2 88.95(5) 98_556 . ?
P2 Rb11 P2 88.95(5) 100_655 . ?
P2 Rb11 P2 164.4(4) 3_656 . ?
I1 Rb11 Ba11 180.0 . 105_666 ?
P1 Rb11 Ba11 52.75(17) 105_666 105_666 ?
P1 Rb11 Ba11 52.75(17) 106_565 105_666 ?
P1 Rb11 Ba11 52.75(17) 98_556 105_666 ?
P1 Rb11 Ba11 52.75(17) . 105_666 ?
P2 Rb11 Ba11 97.79(19) 98_556 105_666 ?
P2 Rb11 Ba11 97.79(19) 100_655 105_666 ?
P2 Rb11 Ba11 97.79(19) 3_656 105_666 ?
P2 Rb11 Ba11 97.79(19) . 105_666 ?
I1 Rb11 Rb11 45.0 . 177_556 ?
P1 Rb11 Rb11 172.25(17) 105_666 177_556 ?
P1 Rb11 Rb11 82.25(17) 106_565 177_556 ?
P1 Rb11 Rb11 115.34(11) 98_556 177_556 ?
P1 Rb11 Rb11 115.34(11) . 177_556 ?
P2 Rb11 Rb11 53.76(15) 98_556 177_556 ?
P2 Rb11 Rb11 113.55(16) 100_655 177_556 ?
P2 Rb11 Rb11 113.55(16) 3_656 177_556 ?
P2 Rb11 Rb11 53.76(15) . 177_556 ?
Ba11 Rb11 Rb11 135.0 105_666 177_556 ?
I1 Rb11 Rb11 45.0 . 125_655 ?
P1 Rb11 Rb11 115.34(11) 105_666 125_655 ?
P1 Rb11 Rb11 115.34(11) 106_565 125_655 ?
P1 Rb11 Rb11 82.25(17) 98_556 125_655 ?
P1 Rb11 Rb11 172.25(17) . 125_655 ?
P2 Rb11 Rb11 53.76(15) 98_556 125_655 ?
P2 Rb11 Rb11 113.55(16) 100_655 125_655 ?
P2 Rb11 Rb11 53.76(15) 3_656 125_655 ?
P2 Rb11 Rb11 113.55(16) . 125_655 ?
Ba11 Rb11 Rb11 135.0 105_666 125_655 ?
Rb11 Rb11 Rb11 59.999(1) 177_556 125_655 ?
Rb11 I1 Rb11 180.0 177_556 81_545 ?
Rb11 I1 Rb11 90.000(1) 177_556 125_655 ?
Rb11 I1 Rb11 90.0 81_545 125_655 ?
Rb11 I1 Rb11 90.0 177_556 29_545 ?
Rb11 I1 Rb11 90.0 81_545 29_545 ?
Rb11 I1 Rb11 180.0 125_655 29_545 ?
Rb11 I1 Rb11 90.000(1) 177_556 97_656 ?
Rb11 I1 Rb11 90.0 81_545 97_656 ?
Rb11 I1 Rb11 90.000(1) 125_655 97_656 ?
Rb11 I1 Rb11 90.0 29_545 97_656 ?
Rb11 I1 Rb11 90.0 177_556 . ?
Rb11 I1 Rb11 90.000(1) 81_545 . ?
Rb11 I1 Rb11 90.0 125_655 . ?
Rb11 I1 Rb11 90.000(1) 29_545 . ?
Rb11 I1 Rb11 180.0 97_656 . ?
Rb11 I1 Ba1 180.0 177_556 81_545 ?
Rb11 I1 Ba1 0.0 81_545 81_545 ?
Rb11 I1 Ba1 90.0 125_655 81_545 ?
Rb11 I1 Ba1 90.0 29_545 81_545 ?
Rb11 I1 Ba1 90.0 97_656 81_545 ?
Rb11 I1 Ba1 90.0 . 81_545 ?
Rb11 I1 Ba1 0.0 177_556 177_556 ?
Rb11 I1 Ba1 180.0 81_545 177_556 ?
Rb11 I1 Ba1 90.0 125_655 177_556 ?
Rb11 I1 Ba1 90.0 29_545 177_556 ?
Rb11 I1 Ba1 90.0 97_656 177_556 ?
Rb11 I1 Ba1 90.0 . 177_556 ?
Ba1 I1 Ba1 180.0 81_545 177_556 ?
Rb11 I1 Ba1 90.0 177_556 125_655 ?
Rb11 I1 Ba1 90.0 81_545 125_655 ?
Rb11 I1 Ba1 0.0 125_655 125_655 ?
Rb11 I1 Ba1 180.0 29_545 125_655 ?
Rb11 I1 Ba1 90.0 97_656 125_655 ?
Rb11 I1 Ba1 90.0 . 125_655 ?
Ba1 I1 Ba1 90.0 81_545 125_655 ?
Ba1 I1 Ba1 90.0 177_556 125_655 ?
Rb11 I1 Ba1 90.0 177_556 29_545 ?
Rb11 I1 Ba1 90.0 81_545 29_545 ?
Rb11 I1 Ba1 180.0 125_655 29_545 ?
Rb11 I1 Ba1 0.000(1) 29_545 29_545 ?
Rb11 I1 Ba1 90.0 97_656 29_545 ?
Rb11 I1 Ba1 90.0 . 29_545 ?
Ba1 I1 Ba1 90.0 81_545 29_545 ?
Ba1 I1 Ba1 90.0 177_556 29_545 ?
Ba1 I1 Ba1 180.0 125_655 29_545 ?
Rb11 I1 Ba1 90.000(1) 177_556 97_656 ?
Rb11 I1 Ba1 90.0 81_545 97_656 ?
Rb11 I1 Ba1 90.0 125_655 97_656 ?
Rb11 I1 Ba1 90.0 29_545 97_656 ?
Rb11 I1 Ba1 0.0 97_656 97_656 ?
Rb11 I1 Ba1 180.0 . 97_656 ?
Ba1 I1 Ba1 90.0 81_545 97_656 ?
Ba1 I1 Ba1 90.0 177_556 97_656 ?
Ba1 I1 Ba1 90.0 125_655 97_656 ?
Ba1 I1 Ba1 90.0 29_545 97_656 ?
Rb11 I1 Ba1 90.000(1) 177_556 . ?
Rb11 I1 Ba1 90.0 81_545 . ?
Rb11 I1 Ba1 90.0 125_655 . ?
Rb11 I1 Ba1 90.0 29_545 . ?
Rb11 I1 Ba1 180.0 97_656 . ?
Rb11 I1 Ba1 0.000(1) . . ?
Ba1 I1 Ba1 90.0 81_545 . ?
Ba1 I1 Ba1 90.0 177_556 . ?
Ba1 I1 Ba1 90.0 125_655 . ?
Ba1 I1 Ba1 90.0 29_545 . ?
Ba1 I1 Ba1 180.0 97_656 . ?
Ba11 Rb1 Ba11 180.000(18) 105_666 9 ?
Ba11 Rb1 Ba11 90.000(16) 105_666 101_666 ?
Ba11 Rb1 Ba11 90.000(3) 9 101_666 ?
Ba11 Rb1 Ba11 90.000(3) 105_666 5 ?
Ba11 Rb1 Ba11 90.000(3) 9 5 ?
Ba11 Rb1 Ba11 180.0 101_666 5 ?
Ba11 Rb1 Ba11 90.000(3) 105_666 97_666 ?
Ba11 Rb1 Ba11 90.000(3) 9 97_666 ?
Ba11 Rb1 Ba11 90.000(7) 101_666 97_666 ?
Ba11 Rb1 Ba11 90.000(6) 5 97_666 ?
Ba11 Rb1 P1 45.000(6) 105_666 106_565 ?
Ba11 Rb1 P1 135.000(6) 9 106_565 ?
Ba11 Rb1 P1 45.000(3) 101_666 106_565 ?
Ba11 Rb1 P1 135.000(3) 5 106_565 ?
Ba11 Rb1 P1 90.000(7) 97_666 106_565 ?
Ba11 Rb1 P1 135.000(6) 105_666 10_656 ?
Ba11 Rb1 P1 45.000(6) 9 10_656 ?
Ba11 Rb1 P1 135.000(3) 101_666 10_656 ?
Ba11 Rb1 P1 45.000(3) 5 10_656 ?
Ba11 Rb1 P1 90.000(7) 97_666 10_656 ?
P1 Rb1 P1 180.0 106_565 10_656 ?
Ba11 Rb1 P1 90.000(5) 105_666 102_655 ?
Ba11 Rb1 P1 90.000(4) 9 102_655 ?
Ba11 Rb1 P1 45.0 101_666 102_655 ?
Ba11 Rb1 P1 135.0 5 102_655 ?
Ba11 Rb1 P1 45.000(6) 97_666 102_655 ?
P1 Rb1 P1 60.0 106_565 102_655 ?
P1 Rb1 P1 120.0 10_656 102_655 ?
Ba11 Rb1 P1 90.000(5) 105_666 6_566 ?
Ba11 Rb1 P1 90.000(4) 9 6_566 ?
Ba11 Rb1 P1 135.0 101_666 6_566 ?
Ba11 Rb1 P1 45.0 5 6_566 ?
Ba11 Rb1 P1 135.000(6) 97_666 6_566 ?
P1 Rb1 P1 120.0 106_565 6_566 ?
P1 Rb1 P1 60.0 10_656 6_566 ?
P1 Rb1 P1 180.0 102_655 6_566 ?
Ba11 Rb1 P1 45.0 105_666 98_556 ?
Ba11 Rb1 P1 135.0 9 98_556 ?
Ba11 Rb1 P1 90.000(3) 101_666 98_556 ?
Ba11 Rb1 P1 90.000(2) 5 98_556 ?
Ba11 Rb1 P1 45.000(3) 97_666 98_556 ?
P1 Rb1 P1 60.0 106_565 98_556 ?
P1 Rb1 P1 120.0 10_656 98_556 ?
P1 Rb1 P1 60.0 102_655 98_556 ?
P1 Rb1 P1 120.0 6_566 98_556 ?
Ba11 Rb1 P1 135.0 105_666 2_665 ?
Ba11 Rb1 P1 45.0 9 2_665 ?
Ba11 Rb1 P1 90.000(2) 101_666 2_665 ?
Ba11 Rb1 P1 90.000(2) 5 2_665 ?
Ba11 Rb1 P1 135.000(3) 97_666 2_665 ?
P1 Rb1 P1 120.0 106_565 2_665 ?
P1 Rb1 P1 60.0 10_656 2_665 ?
P1 Rb1 P1 120.0 102_655 2_665 ?
P1 Rb1 P1 60.0 6_566 2_665 ?
P1 Rb1 P1 180.0 98_556 2_665 ?
Ba11 Rb1 P1 45.000(6) 105_666 105_666 ?
Ba11 Rb1 P1 135.000(6) 9 105_666 ?
Ba11 Rb1 P1 135.000(3) 101_666 105_666 ?
Ba11 Rb1 P1 45.000(3) 5 105_666 ?
Ba11 Rb1 P1 90.000(2) 97_666 105_666 ?
P1 Rb1 P1 90.0 106_565 105_666 ?
P1 Rb1 P1 90.0 10_656 105_666 ?
P1 Rb1 P1 120.0 102_655 105_666 ?
P1 Rb1 P1 60.0 6_566 105_666 ?
P1 Rb1 P1 60.0 98_556 105_666 ?
P1 Rb1 P1 120.0 2_665 105_666 ?
Ba11 Ba11 Ba11 60.002(1) 105_666 101_666 ?
Ba11 Ba11 Ba11 90.004(1) 105_666 9 ?
Ba11 Ba11 Ba11 60.002(3) 101_666 9 ?
Ba11 Ba11 Ba11 60.002(5) 105_666 5 ?
Ba11 Ba11 Ba11 90.004(3) 101_666 5 ?
Ba11 Ba11 Ba11 60.002(5) 9 5 ?
Ba11 Ba11 Ba11 45.002(2) 105_666 97_666 ?
Ba11 Ba11 Ba11 45.002(3) 101_666 97_666 ?
Ba11 Ba11 Ba11 45.002(2) 9 97_666 ?
Ba11 Ba11 Ba11 45.002(4) 5 97_666 ?
Ba11 Ba11 P1 117.16(10) 105_666 6_566 ?
Ba11 Ba11 P1 175.22(16) 101_666 6_566 ?
Ba11 Ba11 P1 117.16(10) 9 6_566 ?
Ba11 Ba11 P1 85.21(16) 5 6_566 ?
Ba11 Ba11 P1 130.22(16) 97_666 6_566 ?
Ba11 Ba11 P1 175.22(16) 105_666 2_665 ?
Ba11 Ba11 P1 117.16(10) 101_666 2_665 ?
Ba11 Ba11 P1 85.21(16) 9 2_665 ?
Ba11 Ba11 P1 117.16(10) 5 2_665 ?
Ba11 Ba11 P1 130.22(16) 97_666 2_665 ?
P1 Ba11 P1 65.36(18) 6_566 2_665 ?
Ba11 Ba11 P1 117.16(10) 105_666 101_666 ?
Ba11 Ba11 P1 85.21(17) 101_666 101_666 ?
Ba11 Ba11 P1 117.16(10) 9 101_666 ?
Ba11 Ba11 P1 175.22(17) 5 101_666 ?
Ba11 Ba11 P1 130.22(17) 97_666 101_666 ?
P1 Ba11 P1 99.6(3) 6_566 101_666 ?
P1 Ba11 P1 65.36(18) 2_665 101_666 ?
Ba11 Ba11 P1 85.21(16) 105_666 . ?
Ba11 Ba11 P1 117.16(10) 101_666 . ?
Ba11 Ba11 P1 175.22(16) 9 . ?
Ba11 Ba11 P1 117.16(10) 5 . ?
Ba11 Ba11 P1 130.22(16) 97_666 . ?
P1 Ba11 P1 65.36(18) 6_566 . ?
P1 Ba11 P1 99.6(3) 2_665 . ?
P1 Ba11 P1 65.36(18) 101_666 . ?
Ba11 Ba11 Ba1 134.998(2) 105_666 101_666 ?
Ba11 Ba11 Ba1 134.998(3) 101_666 101_666 ?
Ba11 Ba11 Ba1 134.998(2) 9 101_666 ?
Ba11 Ba11 Ba1 134.998(4) 5 101_666 ?
Ba11 Ba11 Ba1 180.0 97_666 101_666 ?
P1 Ba11 Ba1 49.78(16) 6_566 101_666 ?
P1 Ba11 Ba1 49.78(16) 2_665 101_666 ?
P1 Ba11 Ba1 49.78(16) 101_666 101_666 ?
P1 Ba11 Ba1 49.78(16) . 101_666 ?
Ba11 Ba11 Rb11 134.998(2) 105_666 101_666 ?
Ba11 Ba11 Rb11 134.998(2) 101_666 101_666 ?
Ba11 Ba11 Rb11 134.998(2) 9 101_666 ?
Ba11 Ba11 Rb11 134.998(3) 5 101_666 ?
Ba11 Ba11 Rb11 180.0 97_666 101_666 ?
P1 Ba11 Rb11 49.78(16) 6_566 101_666 ?
P1 Ba11 Rb11 49.78(16) 2_665 101_666 ?
P1 Ba11 Rb11 49.78(16) 101_666 101_666 ?
P1 Ba11 Rb11 49.78(16) . 101_666 ?
Ba1 Ba11 Rb11 0.0 101_666 101_666 ?
Ba11 Ba11 Ba1 39.55(17) 105_666 . ?
Ba11 Ba11 Ba1 86.15(12) 101_666 . ?
Ba11 Ba11 Ba1 129.55(17) 9 . ?
Ba11 Ba11 Ba1 86.15(12) 5 . ?
Ba11 Ba11 Ba1 84.55(17) 97_666 . ?
P1 Ba11 Ba1 93.52(10) 6_566 . ?
P1 Ba11 Ba1 145.2(3) 2_665 . ?
P1 Ba11 Ba1 93.52(10) 101_666 . ?
P1 Ba11 Ba1 45.666(8) . . ?
Ba1 Ba11 Ba1 95.45(17) 101_666 . ?
Rb11 Ba11 Ba1 95.45(17) 101_666 . ?
Si1 P1 Si1 77.31(3) . 121_656 ?
Si1 P1 Ba1 100.310(11) . . ?
Si1 P1 Ba1 100.310(11) 121_656 . ?
Si1 P1 Ba1 100.310(11) . 101_666 ?
Si1 P1 Ba1 100.310(11) 121_656 101_666 ?
Ba1 P1 Ba1 153.50(3) . 101_666 ?
Si1 P1 Rb11 96.05(13) . . ?
Si1 P1 Rb11 96.05(13) 121_656 . ?
Ba1 P1 Rb11 5.50(16) . . ?
Ba1 P1 Rb11 159.00(18) 101_666 . ?
Si1 P1 Rb11 96.05(13) . 101_666 ?
Si1 P1 Rb11 96.05(13) 121_656 101_666 ?
Ba1 P1 Rb11 159.00(18) . 101_666 ?
Ba1 P1 Rb11 5.50(16) 101_666 101_666 ?
Rb11 P1 Rb11 164.5(3) . 101_666 ?
Si1 P1 Ba11 141.10(2) . 105_666 ?
Si1 P1 Ba11 141.10(2) 121_656 105_666 ?
Ba1 P1 Ba11 71.97(15) . 105_666 ?
Ba1 P1 Ba11 81.54(17) 101_666 105_666 ?
Rb11 P1 Ba11 77.47(12) . 105_666 ?
Rb11 P1 Ba11 87.0(3) 101_666 105_666 ?
Si1 P1 Ba11 141.10(2) . . ?
Si1 P1 Ba11 141.10(3) 121_656 . ?
Ba1 P1 Ba11 81.53(17) . . ?
Ba1 P1 Ba11 71.97(15) 101_666 . ?
Rb11 P1 Ba11 87.0(3) . . ?
Rb11 P1 Ba11 77.47(12) 101_666 . ?
Ba11 P1 Ba11 9.6(3) 105_666 . ?
Si1 P1 Rb1 141.344(16) . . ?
Si1 P1 Rb1 141.344(16) 121_656 . ?
Ba1 P1 Rb1 76.751(15) . . ?
Ba1 P1 Rb1 76.751(15) 101_666 . ?
Rb11 P1 Rb1 82.25(17) . . ?
Rb11 P1 Rb1 82.25(17) 101_666 . ?
Ba11 P1 Rb1 4.78(16) 105_666 . ?
Ba11 P1 Rb1 4.78(16) . . ?
Si1 P2 Si1 106.66(2) 82_546 78_456 ?
Si1 P2 Si1 106.66(2) 82_546 . ?
Si1 P2 Si1 106.66(2) 78_456 . ?
Si1 P2 Rb11 87.68(12) 82_546 177_556 ?
Si1 P2 Rb11 87.68(12) 78_456 177_556 ?
Si1 P2 Rb11 155.21(19) . 177_556 ?
Si1 P2 Rb11 155.21(19) 82_546 29_545 ?
Si1 P2 Rb11 87.68(12) 78_456 29_545 ?
Si1 P2 Rb11 87.68(12) . 29_545 ?
Rb11 P2 Rb11 72.5(3) 177_556 29_545 ?
Si1 P2 Rb11 87.68(12) 82_546 . ?
Si1 P2 Rb11 155.21(19) 78_456 . ?
Si1 P2 Rb11 87.68(12) . . ?
Rb11 P2 Rb11 72.5(3) 177_556 . ?
Rb11 P2 Rb11 72.5(3) 29_545 . ?
P1 Si1 P1 102.69(3) . 121_656 ?
P1 Si1 P2 109.654(11) . . ?
P1 Si1 P2 109.654(11) 121_656 . ?
P1 Si1 P2 109.652(11) . 28_556 ?
P1 Si1 P2 109.652(11) 121_656 28_556 ?
P2 Si1 P2 114.85(4) . 28_556 ?
P1 Si1 Si1 51.344(16) . 121_656 ?
P1 Si1 Si1 51.345(16) 121_656 121_656 ?
P2 Si1 Si1 122.58(2) . 121_656 ?
P2 Si1 Si1 122.58(2) 28_556 121_656 ?
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
Ba1 P1 3.2117(4) 105_666 ?
Ba1 P1 3.2117(4) 106_565 ?
Ba1 P1 3.2117(4) 98_556 ?
Ba1 P1 3.2117(4) . ?
Ba1 I1 3.5064(8) . ?
Ba1 Ba11 3.999(13) 105_666 ?
Ba1 Rb1 4.4211(8) . ?
Ba1 Ba11 4.441(2) . ?
Ba1 Ba11 4.441(2) 5 ?
Ba1 Ba11 4.441(2) 101_666 ?
Ba1 Ba11 4.441(2) 97_666 ?
Ba1 Rb11 4.693(9) 177_556 ?
Rb11 I1 3.120(13) . ?
Rb11 P1 3.431(8) 105_666 ?
Rb11 P1 3.431(8) 106_565 ?
Rb11 P1 3.431(8) 98_556 ?
Rb11 P1 3.431(8) . ?
Rb11 P2 3.7313(18) 98_556 ?
Rb11 P2 3.7313(18) 100_655 ?
Rb11 P2 3.7313(18) 3_656 ?
Rb11 P2 3.7313(18) . ?
Rb11 Ba11 4.386(9) 105_666 ?
Rb11 Rb11 4.412(18) 177_556 ?
Rb11 Rb11 4.412(18) 125_655 ?
Rb1 Ba11 0.422(13) 105_666 ?
Rb1 Ba11 0.422(13) 9 ?
Rb1 Ba11 0.422(13) 101_666 ?
Rb1 Ba11 0.422(13) 5 ?
Rb1 Ba11 0.422(13) 97_666 ?
Rb1 P1 3.8623(6) 106_565 ?
Rb1 P1 3.8623(6) 10_656 ?
Rb1 P1 3.8623(6) 102_655 ?
Rb1 P1 3.8623(6) 6_566 ?
Rb1 P1 3.8623(6) 98_556 ?
Rb1 P1 3.8623(6) 2_665 ?
Rb1 P1 3.8623(6) 105_666 ?
Ba11 Ba11 0.597(19) 105_666 ?
Ba11 Ba11 0.597(19) 101_666 ?
Ba11 Ba11 0.597(19) 9 ?
Ba11 Ba11 0.597(19) 5 ?
Ba11 Ba11 0.84(3) 97_666 ?
Ba11 P1 3.576(9) 6_566 ?
Ba11 P1 3.576(9) 2_665 ?
Ba11 P1 3.576(9) 101_666 ?
Ba11 P1 3.576(9) . ?
P1 Si1 2.2324(6) . ?
P1 Si1 2.2325(6) 121_656 ?
P2 Si1 2.2651(4) 82_546 ?
P2 Si1 2.2651(5) 78_456 ?
P2 Si1 2.2651(5) . ?
Si1 Si1 2.7889(13) 121_656 ?
