#------------------------------------------------------------------------------
#$Date: 2023-09-23 01:55:09 +0300 (Sat, 23 Sep 2023) $
#$Revision: 286477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714013.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_7714013
loop_
_publ_author_name
'Zhou, Jingfang'
'Gong, Pifu'
'Xia, Mingjun'
'Wu, Qian'
_publ_section_title
;
 Co-substitution Design: A New Glaserite-type Rare-earth Phosphate
 K2RbSc(PO4)2 with High Structural Tolerance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02494F
_journal_year                    2023
_chemical_formula_moiety         'K2 O8 P2 Rb1 Sc1'
_chemical_formula_sum            'K2 O8 P2 Rb Sc'
_chemical_formula_weight         398.57
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.4662(6)
_cell_length_b                   5.4662(6)
_cell_length_c                   7.7027(11)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9700
_cell_measurement_theta_min      4.2640
_cell_volume                     199.32(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1402
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.515
_diffrn_reflns_theta_min         4.305
_exptl_absorpt_coefficient_mu    8.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29820
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.321
_exptl_crystal_description       block
_exptl_crystal_F_000             190
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.13(2)
_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   1.182
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         217
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+3.8276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                186
_reflns_number_total             217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02494f2.cif
_cod_data_source_block           z12
_cod_original_cell_volume        199.32(5)
_cod_database_code               7714013
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
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
Rb1 Rb 0.000000 0.000000 0.500000 0.0279(9) Uani 1 12 d S T P . .
Sc1 Sc 0.000000 0.000000 1.000000 0.0115(10) Uani 1 12 d S T P . .
K1 K 0.333333 0.666667 0.2483(4) 0.0136(9) Uani 1 6 d S T P . .
P1 P 0.333333 0.666667 0.7770(4) 0.0070(9) Uani 1 6 d S T P . .
O2 O 0.1810(7) 0.3619(13) 0.8414(10) 0.0271(17) Uani 1 2 d S T P . .
O1 O 0.333333 0.666667 0.585(2) 0.063(5) Uani 1 6 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
Sc Sc 0.2519 0.3716 '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
O2 Rb1 O2 56.43(19) 7_556 9_556 ?
O2 Rb1 O2 56.43(19) 3 2 ?
O2 Rb1 O2 56.43(19) 3 . ?
O2 Rb1 O2 123.57(19) 7_556 3 ?
O2 Rb1 O2 180.0 7_556 . ?
O2 Rb1 O2 180.00(15) 9_556 3 ?
O2 Rb1 O2 123.57(19) 9_556 2 ?
O2 Rb1 O2 56.43(19) 7_556 8_556 ?
O2 Rb1 O2 180.0 8_556 2 ?
O2 Rb1 O2 56.43(19) 9_556 8_556 ?
O2 Rb1 O2 123.57(19) 9_556 . ?
O2 Rb1 O2 123.57(19) 3 8_556 ?
O2 Rb1 O2 123.57(19) 8_556 . ?
O2 Rb1 O2 123.57(19) 7_556 2 ?
O2 Rb1 O2 56.43(19) 2 . ?
O2 Rb1 O1 84.4(2) 8_556 . ?
O2 Rb1 O1 84.4(2) 9_556 1_445 ?
O2 Rb1 O1 134.8(3) 7_556 . ?
O2 Rb1 O1 45.2(3) . . ?
O2 Rb1 O1 95.6(2) 2 1_545 ?
O2 Rb1 O1 95.6(2) 9_556 7_556 ?
O2 Rb1 O1 95.6(2) 3 . ?
O2 Rb1 O1 95.6(2) 8_556 7_556 ?
O2 Rb1 O1 45.2(3) 2 1_445 ?
O2 Rb1 O1 134.8(3) . 7_556 ?
O2 Rb1 O1 95.6(2) . 1_545 ?
O2 Rb1 O1 95.6(2) 9_556 7_666 ?
O2 Rb1 O1 84.4(2) 9_556 . ?
O2 Rb1 O1 45.2(3) 8_556 7_666 ?
O2 Rb1 O1 84.4(2) . 7_666 ?
O2 Rb1 O1 95.6(2) 2 . ?
O2 Rb1 O1 95.6(2) 7_556 7_566 ?
O2 Rb1 O1 45.2(3) 7_556 7_556 ?
O2 Rb1 O1 45.2(3) 9_556 7_566 ?
O2 Rb1 O1 84.4(2) 3 7_556 ?
O2 Rb1 O1 134.8(3) 3 7_566 ?
O2 Rb1 O1 84.4(2) 2 7_556 ?
O2 Rb1 O1 95.6(2) 8_556 7_566 ?
O2 Rb1 O1 95.6(2) 7_556 7_666 ?
O2 Rb1 O1 84.4(2) 2 7_566 ?
O2 Rb1 O1 84.4(2) 3 7_666 ?
O2 Rb1 O1 84.4(2) . 7_566 ?
O2 Rb1 O1 134.8(3) 2 7_666 ?
O2 Rb1 O1 84.4(2) 7_556 1_545 ?
O2 Rb1 O1 84.4(2) 7_556 1_445 ?
O2 Rb1 O1 134.8(3) 9_556 1_545 ?
O2 Rb1 O1 134.8(3) 8_556 1_445 ?
O2 Rb1 O1 45.2(3) 3 1_545 ?
O2 Rb1 O1 95.6(2) . 1_445 ?
O2 Rb1 O1 84.4(2) 8_556 1_545 ?
O2 Rb1 O1 95.6(2) 3 1_445 ?
O1 Rb1 O1 116.00(18) 7_566 7_666 ?
O1 Rb1 O1 64.00(18) 1_545 7_556 ?
O1 Rb1 O1 64.00(18) 7_556 1_445 ?
O1 Rb1 O1 64.00(18) 1_545 7_666 ?
O1 Rb1 O1 116.00(18) 1_545 1_445 ?
O1 Rb1 O1 64.00(18) . 7_666 ?
O1 Rb1 O1 116.00(18) 7_566 7_556 ?
O1 Rb1 O1 116.00(18) 7_556 7_666 ?
O1 Rb1 O1 64.00(18) 7_566 1_445 ?
O1 Rb1 O1 180.0 7_566 1_545 ?
O1 Rb1 O1 116.00(18) . 1_445 ?
O1 Rb1 O1 64.00(18) 7_566 . ?
O1 Rb1 O1 180.0 . 7_556 ?
O1 Rb1 O1 116.00(18) 1_545 . ?
O1 Rb1 O1 180.0 7_666 1_445 ?
K1 Sc1 K1 84.43(6) 1_546 7_666 ?
K1 Sc1 K1 95.57(6) 1_546 1_556 ?
K1 Sc1 K1 84.43(6) 7_556 1_446 ?
K1 Sc1 K1 95.57(6) 7_556 7_666 ?
K1 Sc1 K1 95.57(6) 1_546 1_446 ?
K1 Sc1 K1 180.0 1_546 7_566 ?
K1 Sc1 K1 95.57(6) 7_566 7_556 ?
K1 Sc1 K1 95.57(6) 7_566 7_666 ?
K1 Sc1 K1 84.43(6) 7_566 1_556 ?
K1 Sc1 K1 84.43(6) 1_556 7_666 ?
K1 Sc1 K1 84.43(6) 7_566 1_446 ?
K1 Sc1 K1 180.0 1_446 7_666 ?
K1 Sc1 K1 95.57(6) 1_556 1_446 ?
K1 Sc1 K1 84.43(6) 1_546 7_556 ?
K1 Sc1 K1 180.0 7_556 1_556 ?
O2 Sc1 K1 113.3(2) 9_557 1_546 ?
O2 Sc1 K1 66.7(2) 2 1_446 ?
O2 Sc1 K1 49.53(5) . 7_666 ?
O2 Sc1 K1 66.7(2) 3 1_546 ?
O2 Sc1 K1 130.47(5) 7_557 7_566 ?
O2 Sc1 K1 49.53(5) . 7_566 ?
O2 Sc1 K1 49.53(5) 3 7_666 ?
O2 Sc1 K1 130.47(5) 8_557 7_566 ?
O2 Sc1 K1 130.47(5) 3 1_446 ?
O2 Sc1 K1 49.53(5) 2 7_566 ?
O2 Sc1 K1 113.3(2) . 7_556 ?
O2 Sc1 K1 66.7(2) . 1_556 ?
O2 Sc1 K1 113.3(2) 2 7_666 ?
O2 Sc1 K1 49.53(5) 8_557 1_556 ?
O2 Sc1 K1 113.3(2) 8_557 1_446 ?
O2 Sc1 K1 130.47(5) 2 1_556 ?
O2 Sc1 K1 49.53(5) 9_557 1_446 ?
O2 Sc1 K1 49.53(5) 9_557 1_556 ?
O2 Sc1 K1 49.53(5) 7_557 1_446 ?
O2 Sc1 K1 130.47(5) 3 1_556 ?
O2 Sc1 K1 130.47(5) 2 1_546 ?
O2 Sc1 K1 113.3(2) 7_557 1_556 ?
O2 Sc1 K1 130.47(5) 8_557 7_556 ?
O2 Sc1 K1 66.7(2) 9_557 7_566 ?
O2 Sc1 K1 66.7(2) 8_557 7_666 ?
O2 Sc1 K1 113.3(2) 3 7_566 ?
O2 Sc1 K1 130.47(5) 9_557 7_666 ?
O2 Sc1 K1 130.47(5) 7_557 7_666 ?
O2 Sc1 K1 49.53(5) 2 7_556 ?
O2 Sc1 K1 130.47(5) . 1_446 ?
O2 Sc1 K1 130.47(5) . 1_546 ?
O2 Sc1 K1 130.47(5) 9_557 7_556 ?
O2 Sc1 K1 49.53(5) 8_557 1_546 ?
O2 Sc1 K1 49.53(5) 3 7_556 ?
O2 Sc1 K1 66.7(2) 7_557 7_556 ?
O2 Sc1 K1 49.53(5) 7_557 1_546 ?
O2 Sc1 O2 89.7(3) 8_557 9_557 ?
O2 Sc1 O2 90.3(3) 2 7_557 ?
O2 Sc1 O2 89.7(3) . 2 ?
O2 Sc1 O2 90.3(3) 2 9_557 ?
O2 Sc1 O2 90.3(3) 3 7_557 ?
O2 Sc1 O2 89.7(3) . 3 ?
O2 Sc1 O2 89.7(3) 8_557 7_557 ?
O2 Sc1 O2 90.3(3) 8_557 3 ?
O2 Sc1 O2 89.7(3) 9_557 7_557 ?
O2 Sc1 O2 89.7(3) 2 3 ?
O2 Sc1 O2 90.3(3) . 8_557 ?
O2 Sc1 O2 180.0(3) 9_557 3 ?
O2 Sc1 O2 180.0 8_557 2 ?
O2 Sc1 O2 180.0 . 7_557 ?
O2 Sc1 O2 90.3(3) . 9_557 ?
P1 K1 P1 119.622(18) 7_566 7_666 ?
P1 K1 P1 119.622(18) 7_676 7_666 ?
P1 K1 P1 119.623(18) 7_566 7_676 ?
P1 K1 O1 25.7(2) 7_676 7_676 ?
P1 K1 O1 119.04(5) 7_666 7_676 ?
P1 K1 O1 119.04(5) 7_566 7_676 ?
P1 K1 O1 119.04(5) 7_676 7_566 ?
P1 K1 O1 119.04(5) 7_666 7_566 ?
P1 K1 O1 25.7(2) 7_566 7_566 ?
O2 K1 P1 91.87(13) 7_566 7_676 ?
O2 K1 P1 28.83(13) 7_666 7_666 ?
O2 K1 P1 142.94(15) 9_666 7_566 ?
O2 K1 P1 91.87(13) 7_666 7_676 ?
O2 K1 P1 28.83(13) 8_556 7_666 ?
O2 K1 P1 28.83(13) 9_666 7_676 ?
O2 K1 P1 28.83(13) 8_566 7_676 ?
O2 K1 P1 28.83(13) 9_556 7_566 ?
O2 K1 P1 91.87(13) 9_666 7_666 ?
O2 K1 P1 28.83(13) 7_566 7_566 ?
O2 K1 P1 142.94(15) 7_666 7_566 ?
O2 K1 P1 142.94(15) 8_566 7_666 ?
O2 K1 P1 91.87(13) 8_566 7_566 ?
O2 K1 P1 91.87(13) 9_556 7_666 ?
O2 K1 P1 142.94(15) 9_556 7_676 ?
O2 K1 P1 142.94(15) 7_566 7_666 ?
O2 K1 P1 142.94(15) 8_556 7_676 ?
O2 K1 P1 91.87(13) 8_556 7_566 ?
O2 K1 O2 63.4(3) 8_566 7_566 ?
O2 K1 O2 151.1(3) 8_566 8_556 ?
O2 K1 O2 114.21(12) 9_666 8_556 ?
O2 K1 O2 52.6(3) 9_556 7_566 ?
O2 K1 O2 114.21(13) 7_566 8_556 ?
O2 K1 O2 114.21(13) 8_566 7_666 ?
O2 K1 O2 63.4(3) 7_666 9_666 ?
O2 K1 O2 114.21(12) 9_556 7_666 ?
O2 K1 O2 63.4(3) 9_556 8_556 ?
O2 K1 O2 151.1(3) 7_566 7_666 ?
O2 K1 O2 114.21(13) 8_566 9_556 ?
O2 K1 O2 52.6(3) 8_566 9_666 ?
O2 K1 O2 151.1(3) 9_556 9_666 ?
O2 K1 O2 52.6(3) 7_666 8_556 ?
O2 K1 O2 114.21(12) 7_566 9_666 ?
O2 K1 O1 45.0(2) 8_566 7_676 ?
O2 K1 O1 45.0(2) 7_566 7_566 ?
O2 K1 O1 97.86(14) 8_566 7_566 ?
O2 K1 O1 147.87(13) 9_556 7_676 ?
O2 K1 O1 97.86(15) 8_556 7_566 ?
O2 K1 O1 97.86(14) 7_566 7_676 ?
O2 K1 O1 45.0(2) 9_556 7_566 ?
O2 K1 O1 97.86(14) 7_666 7_676 ?
O2 K1 O1 147.87(13) 7_666 7_566 ?
O2 K1 O1 45.0(2) 9_666 7_676 ?
O2 K1 O1 147.87(13) 8_556 7_676 ?
O2 K1 O1 147.87(13) 9_666 7_566 ?
O1 K1 P1 93.54(8) . 7_676 ?
O1 K1 P1 93.54(8) . 7_666 ?
O1 K1 P1 93.54(8) . 7_566 ?
O1 K1 O2 104.17(16) . 9_666 ?
O1 K1 O2 104.17(16) . 7_566 ?
O1 K1 O2 104.17(16) . 7_666 ?
O1 K1 O2 104.17(16) . 8_556 ?
O1 K1 O2 104.17(16) . 9_556 ?
O1 K1 O2 104.17(16) . 8_566 ?
O1 K1 O1 67.8(2) . 7_676 ?
O1 K1 O1 67.8(2) . 7_566 ?
O1 K1 O1 106.7(3) 7_676 7_566 ?
Rb1 P1 Rb1 91.69(6) . 1_665 ?
Rb1 P1 Rb1 91.69(6) 1_565 . ?
Rb1 P1 Rb1 91.69(6) 1_565 1_665 ?
K1 P1 Rb1 63.38(4) 7_676 1_665 ?
K1 P1 Rb1 63.38(4) 7_666 . ?
K1 P1 Rb1 142.40(11) 7_566 1_665 ?
K1 P1 Rb1 124.06(4) 1_556 1_565 ?
K1 P1 Rb1 63.38(4) 7_566 . ?
K1 P1 Rb1 63.38(4) 7_666 1_665 ?
K1 P1 Rb1 142.40(11) 7_676 . ?
K1 P1 Rb1 124.06(4) 1_556 1_665 ?
K1 P1 Rb1 63.38(4) 7_566 1_565 ?
K1 P1 Rb1 124.06(4) 1_556 . ?
K1 P1 Rb1 63.38(4) 7_676 1_565 ?
K1 P1 Rb1 142.40(11) 7_666 1_565 ?
K1 P1 K1 119.622(18) 7_566 7_666 ?
K1 P1 K1 93.54(8) 7_666 1_556 ?
K1 P1 K1 93.54(8) 7_676 1_556 ?
K1 P1 K1 119.622(18) 7_676 7_666 ?
K1 P1 K1 93.54(8) 7_566 1_556 ?
K1 P1 K1 119.623(18) 7_566 7_676 ?
O2 P1 Rb1 125.01(15) . 1_665 ?
O2 P1 Rb1 53.0(3) . . ?
O2 P1 Rb1 53.0(3) 3_565 1_565 ?
O2 P1 Rb1 125.01(15) . 1_565 ?
O2 P1 Rb1 125.01(15) 3_565 1_665 ?
O2 P1 Rb1 125.01(15) 3_565 . ?
O2 P1 Rb1 125.01(15) 2_665 . ?
O2 P1 Rb1 125.01(15) 2_665 1_565 ?
O2 P1 Rb1 53.0(3) 2_665 1_665 ?
O2 P1 K1 71.0(3) 3_565 1_556 ?
O2 P1 K1 63.13(7) 2_665 7_676 ?
O2 P1 K1 63.14(7) . 7_566 ?
O2 P1 K1 71.0(3) 2_665 1_556 ?
O2 P1 K1 164.6(3) 3_565 7_666 ?
O2 P1 K1 71.0(3) . 1_556 ?
O2 P1 K1 63.14(8) 3_565 7_676 ?
O2 P1 K1 63.14(7) 2_665 7_666 ?
O2 P1 K1 164.6(3) . 7_676 ?
O2 P1 K1 63.13(8) 3_565 7_566 ?
O2 P1 K1 164.6(3) 2_665 7_566 ?
O2 P1 K1 63.14(7) . 7_666 ?
O2 P1 O2 110.0(3) 3_565 2_665 ?
O2 P1 O2 110.0(3) 2_665 . ?
O2 P1 O2 110.0(3) 3_565 . ?
O1 P1 Rb1 55.94(4) . 1_665 ?
O1 P1 Rb1 55.94(4) . 1_565 ?
O1 P1 Rb1 55.94(4) . . ?
O1 P1 K1 180.0 . 1_556 ?
O1 P1 K1 86.46(8) . 7_666 ?
O1 P1 K1 86.46(8) . 7_676 ?
O1 P1 K1 86.46(8) . 7_566 ?
O1 P1 O2 109.0(3) . . ?
O1 P1 O2 109.0(3) . 3_565 ?
O1 P1 O2 109.0(3) . 2_665 ?
Sc1 O2 Rb1 92.4(2) . . ?
Sc1 O2 K1 95.92(14) . 7_666 ?
Sc1 O2 K1 95.92(14) . 7_566 ?
K1 O2 Rb1 76.63(16) 7_666 . ?
K1 O2 Rb1 76.63(16) 7_566 . ?
K1 O2 K1 151.1(3) 7_566 7_666 ?
P1 O2 Rb1 104.1(4) . . ?
P1 O2 Sc1 163.5(5) . . ?
P1 O2 K1 88.04(15) . 7_666 ?
P1 O2 K1 88.04(15) . 7_566 ?
Rb1 O1 Rb1 116.00(18) 1_565 1_665 ?
Rb1 O1 Rb1 116.00(18) 1_565 . ?
Rb1 O1 Rb1 116.00(18) . 1_665 ?
Rb1 O1 K1 169.5(5) 1_665 7_566 ?
Rb1 O1 K1 67.85(4) . 7_566 ?
Rb1 O1 K1 67.85(4) 1_565 7_566 ?
Rb1 O1 K1 67.85(4) . 7_666 ?
Rb1 O1 K1 67.85(4) 1_665 7_676 ?
Rb1 O1 K1 169.5(5) 1_565 7_666 ?
Rb1 O1 K1 67.85(4) 1_665 7_666 ?
Rb1 O1 K1 169.5(5) . 7_676 ?
Rb1 O1 K1 67.85(4) 1_565 7_676 ?
K1 O1 Rb1 78.3(3) . . ?
K1 O1 Rb1 78.3(3) . 1_565 ?
K1 O1 Rb1 78.3(3) . 1_665 ?
K1 O1 K1 112.2(2) . 7_566 ?
K1 O1 K1 112.2(2) . 7_676 ?
K1 O1 K1 112.2(2) . 7_666 ?
K1 O1 K1 106.7(3) 7_676 7_666 ?
K1 O1 K1 106.7(3) 7_566 7_666 ?
K1 O1 K1 106.7(3) 7_676 7_566 ?
P1 O1 Rb1 101.7(3) . . ?
P1 O1 Rb1 101.7(3) . 1_665 ?
P1 O1 Rb1 101.7(3) . 1_565 ?
P1 O1 K1 180.0 . . ?
P1 O1 K1 67.8(2) . 7_566 ?
P1 O1 K1 67.8(2) . 7_676 ?
P1 O1 K1 67.8(2) . 7_666 ?
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 O2 3.138(8) 7_556 ?
Rb1 O2 3.138(8) 2 ?
Rb1 O2 3.138(8) 8_556 ?
Rb1 O2 3.138(8) 9_556 ?
Rb1 O2 3.138(8) 3 ?
Rb1 O2 3.138(8) . ?
Rb1 O1 3.223(3) 7_566 ?
Rb1 O1 3.223(3) 1_445 ?
Rb1 O1 3.223(3) 7_666 ?
Rb1 O1 3.223(3) 1_545 ?
Rb1 O1 3.223(3) 7_556 ?
Rb1 O1 3.223(3) . ?
Sc1 K1 3.6904(17) 1_546 ?
Sc1 K1 3.6904(17) 7_666 ?
Sc1 K1 3.6904(17) 1_446 ?
Sc1 K1 3.6904(17) 7_556 ?
Sc1 K1 3.6904(17) 1_556 ?
Sc1 K1 3.6904(17) 7_566 ?
Sc1 O2 2.104(7) . ?
Sc1 O2 2.104(6) 7_557 ?
Sc1 O2 2.104(6) 3 ?
Sc1 O2 2.104(6) 8_557 ?
Sc1 O2 2.104(6) 2 ?
Sc1 O2 2.104(6) 9_557 ?
K1 P1 3.1619(4) 7_566 ?
K1 P1 3.1619(4) 7_676 ?
K1 P1 3.1620(4) 7_666 ?
K1 O2 2.822(2) 9_666 ?
K1 O2 2.822(2) 7_566 ?
K1 O2 2.822(2) 8_566 ?
K1 O2 2.822(2) 8_556 ?
K1 O2 2.822(2) 9_556 ?
K1 O2 2.822(2) 7_666 ?
K1 O1 3.408(6) 7_676 ?
K1 O1 2.592(16) . ?
K1 O1 3.408(6) 7_566 ?
P1 O2 1.526(6) . ?
P1 O2 1.526(6) 2_665 ?
P1 O2 1.526(6) 3_565 ?
P1 O1 1.480(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 P1 O2 Rb1 -61.2(2) 1_665 . . . ?
Rb1 P1 O2 Rb1 61.2(2) 1_565 . . . ?
Rb1 P1 O2 Sc1 118.8(2) 1_665 . . . ?
Rb1 P1 O2 Sc1 180.000(5) . . . . ?
Rb1 P1 O2 Sc1 -118.8(2) 1_565 . . . ?
Rb1 P1 O2 K1 -136.84(14) 1_665 . . 7_566 ?
Rb1 P1 O2 K1 -14.5(3) 1_565 . . 7_566 ?
Rb1 P1 O2 K1 14.5(3) 1_665 . . 7_666 ?
Rb1 P1 O2 K1 136.84(14) 1_565 . . 7_666 ?
Rb1 P1 O2 K1 75.68(15) . . . 7_666 ?
Rb1 P1 O2 K1 -75.68(15) . . . 7_566 ?
Rb1 P1 O1 Rb1 -120.000(2) 1_665 . . 1_565 ?
Rb1 P1 O1 Rb1 -120.000(1) . . . 1_665 ?
Rb1 P1 O1 Rb1 120.000(3) 1_565 . . 1_665 ?
Rb1 P1 O1 Rb1 -120.000(3) 1_565 . . . ?
Rb1 P1 O1 Rb1 120.000(1) 1_665 . . . ?
Rb1 P1 O1 Rb1 120.000(2) . . . 1_565 ?
Rb1 P1 O1 K1 60.000(0) . . . 7_566 ?
Rb1 P1 O1 K1 60.000(4) 1_565 . . 7_676 ?
Rb1 P1 O1 K1 -60.000(0) 1_665 . . 7_676 ?
Rb1 P1 O1 K1 180.000(1) 1_565 . . 7_666 ?
Rb1 P1 O1 K1 180.000(0) . . . 7_676 ?
Rb1 P1 O1 K1 180.000(1) 1_665 . . 7_566 ?
Rb1 P1 O1 K1 -60.000(3) 1_565 . . 7_566 ?
Rb1 P1 O1 K1 60.000(3) 1_665 . . 7_666 ?
Rb1 P1 O1 K1 -60.000(3) . . . 7_666 ?
K1 P1 O2 Rb1 180.001(5) 7_676 . . . ?
K1 P1 O2 Rb1 180.000(1) 1_556 . . . ?
K1 P1 O2 Rb1 -75.68(15) 7_666 . . . ?
K1 P1 O2 Rb1 75.68(15) 7_566 . . . ?
K1 P1 O2 Sc1 0.001(8) 7_676 . . . ?
K1 P1 O2 Sc1 0.000(3) 1_556 . . . ?
K1 P1 O2 Sc1 104.32(15) 7_666 . . . ?
K1 P1 O2 Sc1 -104.32(15) 7_566 . . . ?
K1 P1 O2 K1 151.4(3) 7_566 . . 7_666 ?
K1 P1 O2 K1 104.32(15) 1_556 . . 7_566 ?
K1 P1 O2 K1 -104.32(15) 1_556 . . 7_666 ?
K1 P1 O2 K1 -151.4(3) 7_666 . . 7_566 ?
K1 P1 O2 K1 104.32(15) 7_676 . . 7_566 ?
K1 P1 O2 K1 -104.32(15) 7_676 . . 7_666 ?
K1 P1 O1 Rb1 -60.000(1) 7_566 . . . ?
K1 P1 O1 Rb1 60.000(1) 7_676 . . 1_665 ?
K1 P1 O1 Rb1 -60.000(1) 7_676 . . 1_565 ?
K1 P1 O1 Rb1 180.000(1) 7_676 . . . ?
K1 P1 O1 Rb1 -60.000(0) 7_666 . . 1_665 ?
K1 P1 O1 Rb1 60.000(1) 7_666 . . . ?
K1 P1 O1 Rb1 60.000(1) 7_566 . . 1_565 ?
K1 P1 O1 Rb1 180.000(0) 7_566 . . 1_665 ?
K1 P1 O1 Rb1 180.000(1) 7_666 . . 1_565 ?
K1 P1 O1 K1 -120.001(1) 7_676 . . 7_566 ?
K1 P1 O1 K1 120.001(1) 7_566 . . 7_676 ?
K1 P1 O1 K1 -120.000(1) 7_666 . . 7_676 ?
K1 P1 O1 K1 120.000(1) 7_666 . . 7_566 ?
K1 P1 O1 K1 -120.000(2) 7_566 . . 7_666 ?
K1 P1 O1 K1 120.000(1) 7_676 . . 7_666 ?
O2 P1 O2 Rb1 119.4(4) 3_565 . . . ?
O2 P1 O2 Rb1 -119.4(4) 2_665 . . . ?
O2 P1 O2 Sc1 60.6(4) 2_665 . . . ?
O2 P1 O2 Sc1 -60.6(4) 3_565 . . . ?
O2 P1 O2 K1 43.7(5) 3_565 . . 7_566 ?
O2 P1 O2 K1 164.9(3) 2_665 . . 7_566 ?
O2 P1 O2 K1 -164.9(3) 3_565 . . 7_666 ?
O2 P1 O2 K1 -43.7(5) 2_665 . . 7_666 ?
O2 P1 O1 Rb1 -119.999(1) 2_665 . . 1_565 ?
O2 P1 O1 Rb1 -119.999(1) 3_565 . . . ?
O2 P1 O1 Rb1 -120.000(1) . . . 1_665 ?
O2 P1 O1 Rb1 120.000(1) . . . 1_565 ?
O2 P1 O1 Rb1 0.001(2) 3_565 . . 1_565 ?
O2 P1 O1 Rb1 120.001(1) 2_665 . . . ?
O2 P1 O1 Rb1 0.000(2) . . . . ?
O2 P1 O1 Rb1 120.001(1) 3_565 . . 1_665 ?
O2 P1 O1 Rb1 0.001(1) 2_665 . . 1_665 ?
O2 P1 O1 K1 180.000(1) 2_665 . . 7_566 ?
O2 P1 O1 K1 -60.000(1) 3_565 . . 7_566 ?
O2 P1 O1 K1 -60.000(1) . . . 7_666 ?
O2 P1 O1 K1 180.001(3) 3_565 . . 7_666 ?
O2 P1 O1 K1 60.001(2) 2_665 . . 7_666 ?
O2 P1 O1 K1 60.000(2) . . . 7_566 ?
O2 P1 O1 K1 60.001(1) 3_565 . . 7_676 ?
O2 P1 O1 K1 -59.999(2) 2_665 . . 7_676 ?
O2 P1 O1 K1 180.000(2) . . . 7_676 ?
O1 P1 O2 Rb1 0.000(1) . . . . ?
O1 P1 O2 Sc1 180.000(3) . . . . ?
O1 P1 O2 K1 -75.68(15) . . . 7_566 ?
O1 P1 O2 K1 75.68(15) . . . 7_666 ?
