#------------------------------------------------------------------------------
#$Date: 2018-05-01 18:46:38 +0300 (Tue, 01 May 2018) $
#$Revision: 207602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/11/2021116.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021116
loop_
_publ_author_name
'Schwendtner, Karolina'
'Kolitsch, Uwe'
_publ_section_title
;
 RbFe(HAsO4)2 and TlFe(HAsO4)2, two new hydrogenarsenates adopting two
 closely related structure types
;
_journal_coeditor_code           PJ2051
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              766
_journal_paper_doi               10.1107/S2056989018006473
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Rb Fe (H As O4)2'
_chemical_formula_moiety         'As2 Fe H2 O8 Rb'
_chemical_formula_sum            'As2 Fe H2 O8 Rb'
_chemical_formula_weight         421.18
_chemical_name_common            'rubidium iron bis(hydrogen arsenate)'
_chemical_name_systematic        'Rubidium iron bis[hydrogen arsenate(V)]'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   8.4250(10)
_cell_length_b                   8.4250(10)
_cell_length_c                   54.749(11)
_cell_measurement_reflns_used    2.794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.033
_cell_measurement_theta_min      2.889
_cell_volume                     3365.5(9)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski et al.,  2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski et al.,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD single-crystal four-circle'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            3994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.889
_exptl_absorpt_coefficient_mu    17.271
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski et al.,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_F_000             3510
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.722
_refine_ls_extinction_coef       0.000112(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1105
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+19.8694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                1014
_reflns_number_total             1105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pj2051sup1.cif
_cod_data_source_block           RbFeHAsO42
_cod_original_cell_volume        3365.5(10)
_cod_database_code               2021116
_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.
;
_shelx_estimated_absorpt_t_min   0.306
_shelx_estimated_absorpt_t_max   0.625
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Rb Rb1 0.000000 0.000000 0.750000 0.03271(19) Uani d 1
Rb Rb2 0.000000 0.000000 0.66752(2) 0.03704(16) Uani d 1
Fe Fe1 0.333333 0.666667 0.75352(2) 0.00828(13) Uani d 1
Fe Fe2 0.333333 0.666667 0.666667 0.00999(17) Uani d 1
As As -0.42107(3) -0.38770(3) 0.71298(2) 0.00949(9) Uani d 1
O O1 0.4739(3) -0.4215(3) 0.68632(3) 0.0215(4) Uani d 1
O O2 -0.4425(2) -0.2504(2) 0.73312(3) 0.0123(3) Uani d 1
O O3 -0.1873(3) -0.2762(3) 0.70652(4) 0.0200(4) Uani d 1
O O4 0.4749(2) -0.1197(2) 0.77593(3) 0.0117(3) Uani d 1
H H -0.149(5) -0.342(4) 0.7113(6) 0.022(10) Uiso d 1
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Rb1 O3 . 5_556 164.86(8)
O3 Rb1 O3 . 6_556 121.47(8)
O3 Rb1 O3 5_556 6_556 68.99(6)
O3 Rb1 O3 . 3 68.99(6)
O3 Rb1 O3 5_556 3 103.28(7)
O3 Rb1 O3 6_556 3 164.86(8)
O3 Rb1 O3 . 4_556 103.28(8)
O3 Rb1 O3 5_556 4_556 68.99(6)
O3 Rb1 O3 6_556 4_556 68.99(6)
O3 Rb1 O3 3 4_556 121.47(8)
O3 Rb1 O3 . 2 68.99(6)
O3 Rb1 O3 5_556 2 121.47(8)
O3 Rb1 O3 6_556 2 103.28(7)
O3 Rb1 O3 3 2 68.99(6)
O3 Rb1 O3 4_556 2 164.86(8)
O3 Rb1 O2 . 6_556 126.04(5)
O3 Rb1 O2 5_556 6_556 68.90(5)
O3 Rb1 O2 6_556 6_556 48.72(5)
O3 Rb1 O2 3 6_556 116.78(5)
O3 Rb1 O2 4_556 6_556 113.39(5)
O3 Rb1 O2 2 6_556 65.41(5)
O3 Rb1 O2 . 4_556 65.40(5)
O3 Rb1 O2 5_556 4_556 113.39(5)
O3 Rb1 O2 6_556 4_556 68.90(5)
O3 Rb1 O2 3 4_556 126.04(5)
O3 Rb1 O2 4_556 4_556 48.72(5)
O3 Rb1 O2 2 4_556 116.78(5)
O2 Rb1 O2 6_556 4_556 112.77(3)
O3 Rb1 O2 . 3 113.39(5)
O3 Rb1 O2 5_556 3 65.41(5)
O3 Rb1 O2 6_556 3 116.78(5)
O3 Rb1 O2 3 3 48.72(5)
O3 Rb1 O2 4_556 3 126.04(5)
O3 Rb1 O2 2 3 68.90(5)
O2 Rb1 O2 6_556 3 74.90(6)
O2 Rb1 O2 4_556 3 171.63(6)
O3 Rb1 O2 . 5_556 116.78(5)
O3 Rb1 O2 5_556 5_556 48.72(5)
O3 Rb1 O2 6_556 5_556 113.39(5)
O3 Rb1 O2 3 5_556 65.41(5)
O3 Rb1 O2 4_556 5_556 68.90(5)
O3 Rb1 O2 2 5_556 126.04(5)
O2 Rb1 O2 6_556 5_556 112.77(3)
O2 Rb1 O2 4_556 5_556 112.77(3)
O2 Rb1 O2 3 5_556 59.80(6)
O3 Rb1 O2 . 2 68.90(5)
O3 Rb1 O2 5_556 2 126.04(5)
O3 Rb1 O2 6_556 2 65.41(5)
O3 Rb1 O2 3 2 113.39(5)
O3 Rb1 O2 4_556 2 116.78(5)
O3 Rb1 O2 2 2 48.72(5)
O2 Rb1 O2 6_556 2 59.80(6)
O2 Rb1 O2 4_556 2 74.90(6)
O2 Rb1 O2 3 2 112.77(3)
O2 Rb1 O2 5_556 2 171.63(7)
O3 Rb1 O2 . . 48.71(5)
O3 Rb1 O2 5_556 . 116.78(5)
O3 Rb1 O2 6_556 . 126.04(5)
O3 Rb1 O2 3 . 68.90(5)
O3 Rb1 O2 4_556 . 65.41(5)
O3 Rb1 O2 2 . 113.39(5)
O2 Rb1 O2 6_556 . 171.63(6)
O2 Rb1 O2 4_556 . 59.80(6)
O2 Rb1 O2 3 . 112.77(3)
O2 Rb1 O2 5_556 . 74.90(6)
O2 Rb1 O2 2 . 112.77(3)
O3 Rb1 H . . 14.3(5)
O3 Rb1 H 5_556 . 169.7(7)
O3 Rb1 H 6_556 . 107.3(5)
O3 Rb1 H 3 . 82.4(5)
O3 Rb1 H 4_556 . 100.7(7)
O3 Rb1 H 2 . 68.4(6)
O2 Rb1 H 6_556 . 116.4(6)
O2 Rb1 H 4_556 . 56.8(6)
O2 Rb1 H 3 . 123.8(6)
O2 Rb1 H 5_556 . 129.4(6)
O2 Rb1 H 2 . 57.1(6)
O2 Rb1 H . . 56.9(6)
O3 Rb1 H . 2 82.4(5)
O3 Rb1 H 5_556 2 107.3(6)
O3 Rb1 H 6_556 2 100.7(6)
O3 Rb1 H 3 2 68.4(7)
O3 Rb1 H 4_556 2 169.7(6)
O3 Rb1 H 2 2 14.3(5)
O2 Rb1 H 6_556 2 56.8(6)
O2 Rb1 H 4_556 2 129.4(6)
O2 Rb1 H 3 2 57.1(6)
O2 Rb1 H 5_556 2 116.4(6)
O2 Rb1 H 2 2 56.9(6)
O2 Rb1 H . 2 123.8(6)
H Rb1 H . 2 82.7(9)
O3 Rb1 H . 3 68.5(6)
O3 Rb1 H 5_556 3 100.7(6)
O3 Rb1 H 6_556 3 169.7(6)
O3 Rb1 H 3 3 14.3(5)
O3 Rb1 H 4_556 3 107.3(5)
O3 Rb1 H 2 3 82.4(5)
O2 Rb1 H 6_556 3 129.4(6)
O2 Rb1 H 4_556 3 116.4(7)
O2 Rb1 H 3 3 56.9(6)
O2 Rb1 H 5_556 3 56.8(6)
O2 Rb1 H 2 3 123.8(6)
O2 Rb1 H . 3 57.1(6)
H Rb1 H . 3 82.7(9)
H Rb1 H 2 3 82.7(9)
O3 Rb2 O3 2 3 73.88(7)
O3 Rb2 O3 2 . 73.87(8)
O3 Rb2 O3 3 . 73.87(7)
O3 Rb2 O1 2 25_546 80.68(5)
O3 Rb2 O1 3 25_546 152.52(6)
O3 Rb2 O1 . 25_546 89.39(6)
O3 Rb2 O1 2 26_566 89.39(6)
O3 Rb2 O1 3 26_566 80.68(6)
O3 Rb2 O1 . 26_566 152.52(6)
O1 Rb2 O1 25_546 26_566 109.62(3)
O3 Rb2 O1 2 27_346 152.52(6)
O3 Rb2 O1 3 27_346 89.39(6)
O3 Rb2 O1 . 27_346 80.68(6)
O1 Rb2 O1 25_546 27_346 109.62(3)
O1 Rb2 O1 26_566 27_346 109.62(3)
O3 Rb2 O4 2 30_445 113.60(6)
O3 Rb2 O4 3 30_445 158.54(6)
O3 Rb2 O4 . 30_445 127.10(5)
O1 Rb2 O4 25_546 30_445 45.34(4)
O1 Rb2 O4 26_566 30_445 79.36(4)
O1 Rb2 O4 27_346 30_445 89.94(5)
O3 Rb2 O4 2 28_455 158.54(5)
O3 Rb2 O4 3 28_455 127.10(5)
O3 Rb2 O4 . 28_455 113.60(6)
O1 Rb2 O4 25_546 28_455 79.36(4)
O1 Rb2 O4 26_566 28_455 89.94(5)
O1 Rb2 O4 27_346 28_455 45.34(4)
O4 Rb2 O4 30_445 28_455 45.37(5)
O3 Rb2 O4 2 29 127.10(6)
O3 Rb2 O4 3 29 113.60(6)
O3 Rb2 O4 . 29 158.54(6)
O1 Rb2 O4 25_546 29 89.94(5)
O1 Rb2 O4 26_566 29 45.34(5)
O1 Rb2 O4 27_346 29 79.36(4)
O4 Rb2 O4 30_445 29 45.37(5)
O4 Rb2 O4 28_455 29 45.37(5)
O3 Rb2 O3 2 25_446 122.48(7)
O3 Rb2 O3 3 25_446 149.37(7)
O3 Rb2 O3 . 25_446 85.69(6)
O1 Rb2 O3 25_546 25_446 45.24(5)
O1 Rb2 O3 26_566 25_446 121.79(5)
O1 Rb2 O3 27_346 25_446 64.52(5)
O4 Rb2 O3 30_445 25_446 44.65(4)
O4 Rb2 O3 28_455 25_446 42.56(5)
O4 Rb2 O3 29 25_446 78.68(5)
O3 Rb2 O3 2 26_556 85.69(6)
O3 Rb2 O3 3 26_556 122.48(8)
O3 Rb2 O3 . 26_556 149.38(7)
O1 Rb2 O3 25_546 26_556 64.52(5)
O1 Rb2 O3 26_566 26_556 45.24(5)
O1 Rb2 O3 27_346 26_556 121.79(5)
O4 Rb2 O3 30_445 26_556 42.56(5)
O4 Rb2 O3 28_455 26_556 78.68(5)
O4 Rb2 O3 29 26_556 44.65(4)
O3 Rb2 O3 25_446 26_556 86.44(5)
O3 Rb2 O3 2 27_456 149.37(7)
O3 Rb2 O3 3 27_456 85.69(6)
O3 Rb2 O3 . 27_456 122.48(8)
O1 Rb2 O3 25_546 27_456 121.79(5)
O1 Rb2 O3 26_566 27_456 64.52(5)
O1 Rb2 O3 27_346 27_456 45.24(5)
O4 Rb2 O3 30_445 27_456 78.68(5)
O4 Rb2 O3 28_455 27_456 44.65(4)
O4 Rb2 O3 29 27_456 42.56(4)
O3 Rb2 O3 25_446 27_456 86.44(5)
O3 Rb2 O3 26_556 27_456 86.44(5)
O3 Rb2 As 2 25_446 105.92(5)
O3 Rb2 As 3 25_446 175.05(5)
O3 Rb2 As . 25_446 101.27(5)
O1 Rb2 As 25_546 25_446 25.79(3)
O1 Rb2 As 26_566 25_446 104.27(4)
O1 Rb2 As 27_346 25_446 88.88(4)
O4 Rb2 As 30_445 25_446 26.10(3)
O4 Rb2 As 28_455 25_446 53.64(3)
O4 Rb2 As 29 25_446 70.60(3)
O3 Rb2 As 25_446 25_446 26.95(3)
O3 Rb2 As 26_556 25_446 62.25(4)
O3 Rb2 As 27_456 25_446 96.36(4)
O3 Rb2 As 2 26_556 101.27(5)
O3 Rb2 As 3 26_556 105.92(5)
O3 Rb2 As . 26_556 175.05(4)
O1 Rb2 As 25_546 26_556 88.88(4)
O1 Rb2 As 26_566 26_556 25.79(3)
O1 Rb2 As 27_346 26_556 104.27(4)
O4 Rb2 As 30_445 26_556 53.64(3)
O4 Rb2 As 28_455 26_556 70.60(3)
O4 Rb2 As 29 26_556 26.10(3)
O3 Rb2 As 25_446 26_556 96.36(4)
O3 Rb2 As 26_556 26_556 26.95(3)
O3 Rb2 As 27_456 26_556 62.24(4)
As Rb2 As 25_446 26_556 78.998(15)
O3 Rb2 As 2 27_456 175.05(4)
O3 Rb2 As 3 27_456 101.27(5)
O3 Rb2 As . 27_456 105.92(5)
O1 Rb2 As 25_546 27_456 104.27(4)
O1 Rb2 As 26_566 27_456 88.88(4)
O1 Rb2 As 27_346 27_456 25.79(3)
O4 Rb2 As 30_445 27_456 70.60(3)
O4 Rb2 As 28_455 27_456 26.10(3)
O4 Rb2 As 29 27_456 53.64(3)
O3 Rb2 As 25_446 27_456 62.24(4)
O3 Rb2 As 26_556 27_456 96.36(4)
O3 Rb2 As 27_456 27_456 26.95(3)
As Rb2 As 25_446 27_456 78.998(15)
As Rb2 As 26_556 27_456 78.997(15)
O2 Fe1 O2 2_565 3 91.74(8)
O2 Fe1 O2 2_565 1_665 91.74(8)
O2 Fe1 O2 3 1_665 91.74(8)
O2 Fe1 O4 2_565 1_565 92.04(8)
O2 Fe1 O4 3 1_565 175.92(8)
O2 Fe1 O4 1_665 1_565 89.66(7)
O2 Fe1 O4 2_565 2 89.66(7)
O2 Fe1 O4 3 2 92.04(8)
O2 Fe1 O4 1_665 2 175.92(8)
O4 Fe1 O4 1_565 2 86.47(8)
O2 Fe1 O4 2_565 3_665 175.92(8)
O2 Fe1 O4 3 3_665 89.66(7)
O2 Fe1 O4 1_665 3_665 92.04(7)
O4 Fe1 O4 1_565 3_665 86.47(8)
O4 Fe1 O4 2 3_665 86.47(8)
O2 Fe1 Rb2 2_565 34 124.02(5)
O2 Fe1 Rb2 3 34 124.02(6)
O2 Fe1 Rb2 1_665 34 124.02(5)
O4 Fe1 Rb2 1_565 34 52.27(6)
O4 Fe1 Rb2 2 34 52.27(5)
O4 Fe1 Rb2 3_665 34 52.27(5)
O1 Fe2 O1 26_566 27_456 93.72(8)
O1 Fe2 O1 26_566 25_556 93.72(8)
O1 Fe2 O1 27_456 25_556 93.72(8)
O1 Fe2 O1 26_566 2 180.0
O1 Fe2 O1 27_456 2 86.29(8)
O1 Fe2 O1 25_556 2 86.29(8)
O1 Fe2 O1 26_566 3_665 86.29(8)
O1 Fe2 O1 27_456 3_665 180.0
O1 Fe2 O1 25_556 3_665 86.29(8)
O1 Fe2 O1 2 3_665 93.71(8)
O1 Fe2 O1 26_566 1_565 86.29(8)
O1 Fe2 O1 27_456 1_565 86.29(8)
O1 Fe2 O1 25_556 1_565 180.0
O1 Fe2 O1 2 1_565 93.71(8)
O1 Fe2 O1 3_665 1_565 93.71(8)
O1 Fe2 Rb2 26_566 25_556 58.77(7)
O1 Fe2 Rb2 27_456 25_556 70.91(7)
O1 Fe2 Rb2 25_556 25_556 146.11(6)
O1 Fe2 Rb2 2 25_556 121.23(7)
O1 Fe2 Rb2 3_665 25_556 109.09(7)
O1 Fe2 Rb2 1_565 25_556 33.90(6)
O1 Fe2 Rb2 26_566 1_565 121.23(7)
O1 Fe2 Rb2 27_456 1_565 109.09(7)
O1 Fe2 Rb2 25_556 1_565 33.90(6)
O1 Fe2 Rb2 2 1_565 58.77(7)
O1 Fe2 Rb2 3_665 1_565 70.91(7)
O1 Fe2 Rb2 1_565 1_565 146.10(6)
Rb2 Fe2 Rb2 25_556 1_565 180.0
O1 Fe2 Rb2 26_566 1_665 109.09(7)
O1 Fe2 Rb2 27_456 1_665 33.90(6)
O1 Fe2 Rb2 25_556 1_665 121.23(7)
O1 Fe2 Rb2 2 1_665 70.91(7)
O1 Fe2 Rb2 3_665 1_665 146.10(6)
O1 Fe2 Rb2 1_565 1_665 58.77(7)
Rb2 Fe2 Rb2 25_556 1_665 60.0
Rb2 Fe2 Rb2 1_565 1_665 120.0
O1 Fe2 Rb2 26_566 . 33.90(6)
O1 Fe2 Rb2 27_456 . 121.23(7)
O1 Fe2 Rb2 25_556 . 109.09(7)
O1 Fe2 Rb2 2 . 146.10(6)
O1 Fe2 Rb2 3_665 . 58.77(7)
O1 Fe2 Rb2 1_565 . 70.91(7)
Rb2 Fe2 Rb2 25_556 . 60.0
Rb2 Fe2 Rb2 1_565 . 120.0
Rb2 Fe2 Rb2 1_665 . 120.0
O1 Fe2 Rb2 26_566 25_456 70.91(7)
O1 Fe2 Rb2 27_456 25_456 146.11(6)
O1 Fe2 Rb2 25_556 25_456 58.77(7)
O1 Fe2 Rb2 2 25_456 109.09(7)
O1 Fe2 Rb2 3_665 25_456 33.90(6)
O1 Fe2 Rb2 1_565 25_456 121.23(7)
Rb2 Fe2 Rb2 25_556 25_456 120.0
Rb2 Fe2 Rb2 1_565 25_456 60.0
Rb2 Fe2 Rb2 1_665 25_456 180.0
Rb2 Fe2 Rb2 . 25_456 60.0
O1 Fe2 Rb2 26_566 25_566 146.11(6)
O1 Fe2 Rb2 27_456 25_566 58.77(7)
O1 Fe2 Rb2 25_556 25_566 70.91(7)
O1 Fe2 Rb2 2 25_566 33.90(6)
O1 Fe2 Rb2 3_665 25_566 121.23(7)
O1 Fe2 Rb2 1_565 25_566 109.09(7)
Rb2 Fe2 Rb2 25_556 25_566 120.0
Rb2 Fe2 Rb2 1_565 25_566 60.0
Rb2 Fe2 Rb2 1_665 25_566 60.0
Rb2 Fe2 Rb2 . 25_566 180.0
Rb2 Fe2 Rb2 25_456 25_566 120.0
O1 As O2 1_455 . 117.84(10)
O1 As O4 1_455 6_556 107.24(10)
O2 As O4 . 6_556 114.38(9)
O1 As O3 1_455 . 106.07(11)
O2 As O3 . . 104.17(10)
O4 As O3 6_556 . 106.18(9)
O1 As Rb2 1_455 25_446 63.12(7)
O2 As Rb2 . 25_446 175.24(7)
O4 As Rb2 6_556 25_446 68.86(6)
O3 As Rb2 . 25_446 71.28(8)
O1 As Rb1 1_455 . 140.53(9)
O2 As Rb1 . . 57.00(6)
O4 As Rb1 6_556 . 109.61(6)
O3 As Rb1 . . 49.92(8)
Rb2 As Rb1 25_446 . 119.004(8)
O1 As Rb2 1_455 . 77.51(9)
O2 As Rb2 . . 101.13(6)
O4 As Rb2 6_556 . 134.56(6)
O3 As Rb2 . . 34.74(7)
Rb2 As Rb2 25_446 . 74.367(9)
Rb1 As Rb2 . . 66.765(14)
O1 As Rb2 1_455 1_445 46.08(8)
O2 As Rb2 . 1_445 125.75(7)
O4 As Rb2 6_556 1_445 63.02(6)
O3 As Rb2 . 1_445 129.40(8)
Rb2 As Rb2 25_446 1_445 58.581(6)
Rb1 As Rb2 . 1_445 172.574(7)
Rb2 As Rb2 . 1_445 117.235(17)
As O1 Fe2 1_655 1_545 140.90(12)
As O1 Rb2 1_655 25_546 91.09(8)
Fe2 O1 Rb2 1_545 25_546 126.94(8)
As O1 Rb2 1_655 1_655 79.81(8)
Fe2 O1 Rb2 1_545 1_655 97.18(8)
Rb2 O1 Rb2 25_546 1_655 79.01(4)
As O1 Rb2 1_655 1_545 118.94(9)
Fe2 O1 Rb2 1_545 1_545 84.94(7)
Rb2 O1 Rb2 25_546 1_545 73.02(4)
Rb2 O1 Rb2 1_655 1_545 146.08(5)
As O2 Fe1 . 1_445 122.52(10)
As O2 Rb1 . . 98.39(7)
Fe1 O2 Rb1 1_445 . 128.56(7)
As O2 Rb2 . . 59.04(5)
Fe1 O2 Rb2 1_445 . 163.04(7)
Rb1 O2 Rb2 . . 63.89(3)
As O3 Rb2 . . 125.70(10)
As O3 Rb1 . . 105.01(9)
Rb2 O3 Rb1 . . 95.22(6)
As O3 Rb2 . 25_446 81.77(8)
Rb2 O3 Rb2 . 25_446 94.31(6)
Rb1 O3 Rb2 . 25_446 161.69(7)
As O3 H . . 107(3)
Rb2 O3 H . . 122(3)
Rb1 O3 H . . 92(3)
Rb2 O3 H 25_446 . 69(3)
As O4 Fe1 6_556 1_545 129.96(10)
As O4 Rb2 6_556 34_545 85.04(7)
Fe1 O4 Rb2 1_545 34_545 101.28(7)
As O4 Rb2 6_556 4_656 99.80(7)
Fe1 O4 Rb2 1_545 4_656 128.35(7)
Rb2 O4 Rb2 34_545 4_656 65.94(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 O3 . 3.146(2) y
Rb1 O3 5_556 3.147(2) y
Rb1 O3 6_556 3.147(2) y
Rb1 O3 3 3.147(2) y
Rb1 O3 4_556 3.147(2) y
Rb1 O3 2 3.147(2) y
Rb1 O2 6_556 3.3671(19) y
Rb1 O2 4_556 3.3671(19) y
Rb1 O2 3 3.3671(19) y
Rb1 O2 5_556 3.3671(19) y
Rb1 O2 2 3.3671(19) y
Rb1 O2 . 3.3671(19) y
Rb1 H . 3.28(3) ?
Rb1 H 2 3.28(4) ?
Rb1 H 3 3.28(3) ?
Rb2 O3 2 2.965(2) y
Rb2 O3 3 2.965(2) y
Rb2 O3 . 2.965(2) y
Rb2 O1 25_546 3.394(2) y
Rb2 O1 26_566 3.394(2) y
Rb2 O1 27_346 3.394(2) y
Rb2 O4 30_445 3.562(2) y
Rb2 O4 28_455 3.562(2) y
Rb2 O4 29 3.562(2) y
Rb2 O3 25_446 3.640(2) y
Rb2 O3 26_556 3.640(2) y
Rb2 O3 27_456 3.640(2) y
Rb2 As 25_446 3.8044(6) ?
Rb2 As 26_556 3.8044(6) ?
Rb2 As 27_456 3.8044(6) ?
Fe1 O2 2_565 1.9957(18) y
Fe1 O2 3 1.9957(18) y
Fe1 O2 1_665 1.9957(18) y
Fe1 O4 1_565 2.0055(19) y
Fe1 O4 2 2.0055(18) y
Fe1 O4 3_665 2.0055(18) y
Fe2 O1 26_566 1.998(2) y
Fe2 O1 27_456 1.998(2) y
Fe2 O1 25_556 1.998(2) y
Fe2 O1 2 1.998(2) y
Fe2 O1 3_665 1.998(2) y
Fe2 O1 1_565 1.998(2) y
As O1 1_455 1.6555(19) y
As O2 . 1.6720(18) y
As O4 6_556 1.6801(18) y
As O3 . 1.742(2) y
O3 H . 0.81(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H O4 4_546 0.81(3) 1.82(3) 2.615(3) 166(4)

_cod_database_fobs_code 2021116
