#------------------------------------------------------------------------------
#$Date: 2026-10-02 23:14:52 +0200 (Fri, 02 Oct 2026) $
#$Revision: 306941 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023589.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_2023589
loop_
_publ_author_name
'Bouraima, Adam'
'Ouaatta, Said'
'Khmiyas, Jamal'
'Anguil\`e, Jean jacques'
'Makani, Thomas'
'Assani, Abderrazzak'
'Saadi, Mohamed'
'El Ammari, Lahcen'
_publ_section_title
;
Lamellar crystal structure of the trigonal mixed-metal phosphate
RbCoFe(PO4)2
;
_journal_coeditor_code OO2018
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989026007632
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac 'Rb Co Fe (P O4)2'
_chemical_formula_moiety 'Co Fe O8 P2, Rb'
_chemical_formula_structural 'Rb Co Fe (P O4)2'
_chemical_formula_sum 'Co Fe O8 P2 Rb'
_chemical_formula_weight 390.19
_chemical_name_systematic
;
Rubidium cobalt iron bis(phosphate)
;
_space_group_crystal_system trigonal
_space_group_IT_number 156
_space_group_name_Hall 'P 3 -2"'
_space_group_name_H-M_alt 'P 3 m 1'
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.4474(2)
_cell_length_b 5.4474(2)
_cell_length_c 8.1547(3)
_cell_measurement_reflns_used 945
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 37.768
_cell_measurement_theta_min 2.498
_cell_volume 209.564(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
WingX (Farrugia, 2012), DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'APEXII CCD area-detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker X8 APEX Diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0389
_diffrn_reflns_av_unetI/netI 0.0149
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 14543
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 37.768
_diffrn_reflns_theta_min 2.498
_exptl_absorpt_coefficient_mu 9.868
_exptl_absorpt_correction_T_max 0.7480
_exptl_absorpt_correction_T_min 0.5069
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour purple
_exptl_crystal_density_diffrn 3.092
_exptl_crystal_description Block
_exptl_crystal_F_000 184
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.14
_refine_diff_density_max 1.301
_refine_diff_density_min -0.948
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.50(7)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.112
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 35
_refine_ls_number_reflns 945
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.118
_refine_ls_R_factor_all 0.0371
_refine_ls_R_factor_gt 0.0319
_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/[\s^2^(Fo^2^)+(0.0284P)^2^+0.4865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0759
_refine_ls_wR_factor_ref 0.0786
_reflns_number_gt 844
_reflns_number_total 945
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file oo2018.cif
_cod_data_source_block I
_cod_original_cell_volume 209.564(17)
_cod_original_sg_symbol_Hall 'P 3 -2 '
_cod_database_code 2023589
_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_hkl_file
;
-1 1 0 819.62 26.00
-1 1 0 794.32 25.20
0 -1 0 806.72 25.90
0 -1 0 875.51 25.60
1 0 0 799.42 25.40
0 -1 0 840.12 25.90
0 -1 0 867.81 25.30
-1 1 0 819.72 25.00
1 -1 0 812.02 25.40
1 -1 0 851.41 25.10
1 -1 0 800.32 25.40
0 1 0 785.12 24.70
1 -1 0 795.12 25.90
-1 0 0 817.52 25.00
-1 0 0 809.72 25.40
-2 1 0 9760.52 279.07
-2 1 0 9215.28 280.77
-2 1 0 9918.81 279.27
1 -2 0 9652.83 278.47
1 -2 0 9752.22 281.37
1 -2 0 8698.23 280.57
1 -2 0 9526.45 280.57
1 -2 0 9353.96 279.87
1 -2 0 9825.62 280.37
1 1 0 9743.83 282.27
1 -2 0 9704.13 278.77
-2 1 0 9915.51 279.47
-2 1 0 9502.15 278.87
1 -2 0 9275.77 279.57
1 -2 0 9092.29 279.87
2 -1 0 9566.54 280.97
2 -1 0 9912.11 279.47
-1 2 0 9384.66 279.57
2 -1 0 9558.74 278.87
-1 2 0 9222.88 279.97
-1 -1 0 9271.47 279.47
-1 -1 0 9890.31 281.77
-1 -1 0 9495.75 278.97
-1 -1 0 9641.04 280.67
-1 -1 0 9599.34 280.67
2 -1 0 9999.00 278.97
-1 -1 0 9787.02 280.47
-1 -1 0 9425.86 278.47
-1 2 0 9814.92 278.87
-1 2 0 9731.63 278.77
0 -2 0 463.55 14.20
0 -2 0 420.96 15.20
2 0 0 417.46 15.50
2 0 0 425.76 14.30
0 -2 0 450.15 14.30
0 -2 0 416.86 15.10
2 0 0 427.86 14.50
-2 2 0 412.46 15.30
0 -2 0 414.06 16.50
0 -2 0 410.36 14.90
0 -2 0 429.16 14.50
0 -2 0 413.16 14.60
-2 2 0 411.06 16.50
-2 2 0 407.46 15.00
0 -2 0 435.26 16.40
-2 2 0 413.46 14.80
2 -2 0 400.16 15.50
0 2 0 432.56 13.80
0 2 0 424.16 14.40
2 -2 0 413.16 15.40
0 2 0 419.26 14.40
-2 0 0 424.76 14.20
2 -2 0 424.06 15.00
2 -2 0 406.16 15.80
-2 0 0 437.86 14.40
-2 0 0 442.06 15.70
-2 0 0 429.06 14.90
2 -2 0 431.66 15.80
2 -2 0 400.06 16.40
-2 0 0 428.06 15.60
2 -3 0 197.48 10.30
2 -3 0 208.48 10.90
2 -3 0 220.58 11.10
2 -3 0 232.08 9.40
2 -3 0 219.18 10.50
-3 1 0 212.48 8.70
2 -3 0 227.48 9.80
1 2 0 213.48 8.60
1 2 0 221.58 8.00
2 -3 0 209.48 11.00
2 -3 0 211.28 10.80
1 2 0 227.28 7.90
-3 1 0 209.58 9.40
-3 1 0 212.98 9.60
2 -3 0 209.58 8.40
-3 1 0 214.48 9.40
-3 1 0 214.38 8.60
-1 -2 0 225.78 10.10
3 -1 0 211.38 11.30
-1 -2 0 210.28 11.20
3 -1 0 237.18 8.50
-1 -2 0 217.48 8.10
-2 3 0 227.38 11.10
-2 3 0 227.18 9.60
-2 3 0 213.98 10.30
-1 -2 0 225.58 9.00
-1 -2 0 210.88 10.90
-1 -2 0 211.18 9.30
-1 -2 0 220.58 9.40
-1 -2 0 229.08 8.90
-2 3 0 208.08 9.20
3 -1 0 204.98 9.30
3 -1 0 210.18 9.60
1 -3 0 214.18 8.80
1 -3 0 198.28 9.40
1 -3 0 203.28 10.70
1 -3 0 190.48 9.70
1 -3 0 200.58 7.00
1 -3 0 200.48 10.70
2 1 0 189.28 8.70
2 1 0 203.08 7.70
-3 2 0 225.18 9.20
-3 2 0 205.68 9.50
-3 2 0 203.38 9.10
1 -3 0 182.08 8.20
-3 2 0 203.78 9.20
1 -3 0 207.18 8.10
1 -3 0 184.18 9.20
2 1 0 196.38 7.80
1 -3 0 205.68 10.00
3 -2 0 217.68 9.30
-2 -1 0 191.18 8.50
-1 3 0 202.48 8.20
-2 -1 0 191.98 9.50
-2 -1 0 198.98 7.50
-2 -1 0 207.98 7.70
-1 3 0 182.48 9.00
3 -2 0 202.68 9.30
-2 -1 0 187.48 8.90
-1 3 0 181.68 9.20
3 -2 0 190.58 9.00
-2 -1 0 198.88 9.90
3 -2 0 185.88 9.30
0 -3 0 5571.44 160.88
3 0 0 5403.36 163.08
0 -3 0 5520.15 161.28
0 -3 0 5504.85 164.68
0 -3 0 5625.44 162.78
0 -3 0 5385.76 162.28
-3 3 0 5333.47 162.48
0 -3 0 5359.46 161.38
3 0 0 5603.34 161.48
0 -3 0 5344.37 164.88
-3 3 0 5370.96 161.88
-3 3 0 5377.96 161.18
-3 3 0 5417.66 162.38
0 -3 0 5661.33 159.48
3 0 0 5418.96 160.98
3 -3 0 5118.89 163.08
0 3 0 5639.44 159.78
-3 0 0 5499.45 162.28
0 3 0 5408.66 160.98
3 -3 0 5453.25 162.08
3 -3 0 5450.55 162.98
0 3 0 5430.16 161.08
3 -3 0 5538.15 164.98
3 -3 0 5384.26 163.28
-3 0 0 5358.66 160.68
-3 0 0 5256.47 161.78
-3 0 0 5510.05 160.98
-3 0 0 5544.55 160.98
-3 0 0 5640.44 162.88
3 -4 0 114.89 8.90
1 3 0 128.69 6.60
-4 1 0 119.19 7.70
-4 1 0 110.29 7.40
-4 1 0 123.79 7.00
3 -4 0 129.69 9.70
3 -4 0 119.39 6.10
1 3 0 124.39 5.50
3 -4 0 125.09 9.50
1 3 0 125.89 6.30
3 -4 0 106.19 9.10
3 -4 0 123.79 6.70
3 -4 0 111.19 7.80
3 -4 0 103.39 7.20
3 -4 0 122.99 9.10
-4 1 0 116.09 6.30
-4 1 0 112.69 7.10
3 -4 0 109.59 9.20
-3 4 0 124.49 7.70
4 -1 0 117.99 7.70
-1 -3 0 121.39 5.50
-1 -3 0 102.79 7.40
4 -1 0 122.09 9.50
4 -1 0 112.99 7.10
4 -1 0 123.09 5.60
-1 -3 0 137.09 10.50
-1 -3 0 115.69 7.10
-1 -3 0 122.59 9.50
-1 -3 0 124.59 8.40
-1 -3 0 132.19 7.00
-1 -3 0 130.89 5.20
-3 4 0 132.19 8.20
-3 4 0 110.49 8.20
-1 -3 0 126.39 5.20
-1 -3 0 108.79 7.00
-4 2 0 5746.33 168.18
-4 2 0 5679.73 169.38
2 -4 0 5636.14 165.98
2 -4 0 5511.45 169.68
2 2 0 5557.24 167.28
2 -4 0 5626.34 167.18
-4 2 0 5640.94 168.78
2 -4 0 5573.54 168.68
2 -4 0 5567.24 171.98
-4 2 0 5736.53 168.48
2 -4 0 5494.95 171.78
2 -4 0 5563.74 171.18
2 2 0 5794.32 166.38
2 -4 0 5636.54 170.58
2 -4 0 5421.66 170.38
2 -4 0 5738.13 167.78
-2 -2 0 5855.91 165.48
-2 -2 0 5663.73 168.88
-2 -2 0 5583.34 169.58
-2 4 0 5554.74 169.68
-2 -2 0 5874.21 166.08
-2 -2 0 5804.92 171.38
-2 4 0 5699.23 170.58
-2 -2 0 5810.52 167.98
4 -2 0 5705.73 169.18
-2 4 0 5630.84 167.68
4 -2 0 5689.23 168.98
-2 -2 0 5492.05 168.28
4 -2 0 5801.02 172.68
-2 -2 0 5818.72 165.98
-2 -2 0 5736.53 167.08
-2 4 0 5545.95 167.98
4 -2 0 5632.94 169.38
4 -2 0 5870.21 168.08
-4 3 0 129.19 8.20
1 -4 0 125.39 5.00
-4 3 0 120.79 8.10
3 1 0 115.99 6.50
3 1 0 115.29 7.80
-4 3 0 120.79 8.00
1 -4 0 115.79 8.40
1 -4 0 117.29 8.70
1 -4 0 116.49 9.40
1 -4 0 116.79 7.40
1 -4 0 135.99 7.50
1 -4 0 115.59 10.30
1 -4 0 127.29 6.30
1 -4 0 119.19 7.30
3 1 0 122.09 6.30
-4 3 0 105.49 7.20
-1 4 0 134.19 8.20
-1 4 0 118.69 7.80
-3 -1 0 130.49 7.70
4 -3 0 124.89 8.20
4 -3 0 135.89 8.20
-3 -1 0 129.19 9.40
-3 -1 0 133.09 6.30
-3 -1 0 128.09 6.40
-3 -1 0 118.59 7.50
-1 4 0 127.09 6.40
-3 -1 0 120.79 7.70
-3 -1 0 126.39 8.50
4 -3 0 130.59 8.50
4 -3 0 123.09 10.30
-4 4 0 2.80 2.90
0 -4 0 4.20 4.50
0 -4 0 1.60 1.40
4 0 0 2.10 2.20
0 -4 0 1.00 2.70
-4 4 0 1.00 2.70
0 -4 0 1.00 2.90
-4 4 0 2.90 3.60
0 -4 0 9.80 4.90
4 0 0 3.40 2.50
0 -4 0 4.00 3.90
0 -4 0 4.30 2.30
4 0 0 3.70 3.30
-4 4 0 4.70 3.50
4 -4 0 2.60 2.80
-4 0 0 0.30 2.00
-4 0 0 2.20 2.60
-4 0 0 -1.30 2.20
4 -4 0 -1.20 2.10
4 -4 0 1.10 3.90
-4 0 0 2.10 2.10
4 -4 0 5.90 3.70
-4 0 0 4.50 2.60
0 4 0 5.10 2.60
0 4 0 2.20 2.70
-4 0 0 1.80 2.70
4 -4 0 -0.80 3.20
-5 1 0 1951.70 60.49
-5 1 0 1937.11 62.39
-5 1 0 1951.20 63.49
-5 1 0 1932.31 61.09
-5 1 0 1853.61 61.99
4 -5 0 1874.61 63.09
4 -5 0 1869.71 61.89
4 -5 0 2010.80 66.99
4 -5 0 1930.01 65.69
-5 1 0 1918.41 61.69
4 -5 0 1869.61 65.19
4 -5 0 1949.01 65.59
4 -5 0 1972.10 60.39
-1 -4 0 1851.51 66.79
5 -1 0 1842.32 61.99
5 -1 0 1894.31 65.49
-1 -4 0 1894.41 66.29
-4 5 0 1880.71 63.69
-4 5 0 1865.91 62.29
-1 -4 0 1994.10 61.89
-1 -4 0 1960.20 62.19
-1 -4 0 1994.50 60.49
-1 -4 0 1848.02 62.99
-4 5 0 1917.31 62.09
5 -1 0 1862.11 61.59
-1 -4 0 1926.71 61.89
-5 2 0 43.90 5.30
-5 2 0 41.10 5.60
3 -5 0 33.30 5.50
3 -5 0 31.80 5.00
3 -5 0 40.10 7.20
2 3 0 33.00 4.00
3 -5 0 34.80 7.30
-5 2 0 28.30 5.30
-5 2 0 40.10 6.30
3 -5 0 43.10 4.50
3 -5 0 26.20 6.30
3 -5 0 31.20 6.70
3 -5 0 41.80 7.70
3 -5 0 31.50 4.40
-3 5 0 31.70 6.30
-2 -3 0 44.50 5.10
5 -2 0 28.70 4.80
-2 -3 0 32.60 6.00
-2 -3 0 29.50 5.00
-3 5 0 40.80 5.60
5 -2 0 20.50 4.70
5 -2 0 29.50 6.30
-3 5 0 26.80 5.10
-2 -3 0 44.00 6.10
-2 -3 0 40.40 4.40
-2 -3 0 26.70 6.30
5 -2 0 36.10 5.80
-2 -3 0 30.70 4.60
-5 3 0 28.40 5.40
-5 3 0 42.20 6.30
2 -5 0 42.70 7.40
-5 3 0 39.60 5.30
2 -5 0 31.10 6.00
3 2 0 52.59 4.70
3 2 0 33.60 4.80
2 -5 0 45.30 5.50
2 -5 0 43.40 5.70
2 -5 0 45.70 5.20
2 -5 0 27.60 6.70
2 -5 0 32.70 5.80
-5 3 0 40.90 5.80
2 -5 0 35.10 8.20
-2 5 0 33.50 4.80
5 -3 0 38.50 6.10
-3 -2 0 40.10 4.90
5 -3 0 28.40 5.30
5 -3 0 41.60 5.80
-2 5 0 22.80 5.40
5 -3 0 38.50 7.70
-3 -2 0 30.10 6.10
-3 -2 0 23.80 5.60
-3 -2 0 44.40 6.00
-3 -2 0 31.40 5.10
5 -3 0 39.60 6.10
1 -5 0 2033.00 59.89
1 -5 0 1853.31 63.69
-5 4 0 1921.21 63.99
4 1 0 2001.60 60.69
4 1 0 1920.91 63.49
-5 4 0 2014.90 61.89
1 -5 0 1893.61 61.89
1 -5 0 1868.91 67.69
-5 4 0 1895.71 63.49
-5 4 0 1935.31 63.29
1 -5 0 1877.91 67.29
1 -5 0 1901.51 64.99
4 1 0 1904.21 60.89
1 -5 0 2017.70 61.99
-4 -1 0 1946.01 64.19
5 -4 0 1920.61 63.59
5 -4 0 1930.91 63.99
5 -4 0 2116.79 69.09
5 -4 0 1941.91 64.49
-4 -1 0 1989.30 62.89
-4 -1 0 1839.32 62.89
-4 -1 0 1923.81 61.89
-1 5 0 1950.50 63.19
-4 -1 0 1944.31 59.99
-4 -1 0 1958.60 60.49
0 -5 0 17.60 7.80
-5 5 0 8.50 5.20
0 -5 0 17.20 6.60
0 -5 0 14.40 4.10
0 -5 0 11.80 5.10
-5 5 0 14.10 4.20
0 -5 0 11.00 4.70
5 0 0 18.00 4.60
-5 5 0 13.80 5.20
5 0 0 14.20 4.00
0 -5 0 10.10 5.50
-5 5 0 18.40 5.80
5 0 0 14.40 5.30
-5 0 0 22.60 5.10
-5 0 0 11.40 5.00
5 -5 0 18.80 6.80
-5 0 0 17.80 4.60
-5 0 0 19.90 4.20
0 5 0 18.40 4.90
5 -5 0 24.60 6.50
5 -5 0 15.60 4.90
5 -5 0 18.20 6.00
5 -5 0 29.20 7.30
5 -5 0 21.50 4.80
-5 0 0 10.10 4.60
-5 0 0 19.10 4.30
5 -5 0 6.90 7.10
5 -6 0 35.10 5.90
5 -6 0 19.90 6.50
-6 1 0 41.70 7.70
5 -6 0 25.80 6.70
-6 1 0 35.90 6.90
-6 1 0 29.10 6.70
-6 1 0 41.10 7.00
-6 1 0 24.40 5.40
5 -6 0 29.50 9.10
5 -6 0 45.60 9.30
5 -6 0 26.40 8.50
5 -6 0 31.40 8.30
-5 6 0 41.40 7.50
-5 6 0 32.80 8.00
-1 -5 0 22.00 8.20
-5 6 0 28.30 6.80
6 -1 0 32.30 6.10
-1 -5 0 35.40 6.40
-1 -5 0 40.00 7.50
6 -1 0 41.20 8.30
-1 -5 0 21.60 9.30
6 -1 0 41.90 7.30
-1 -5 0 25.30 7.60
-6 2 0 12.00 5.80
-6 2 0 11.00 4.80
4 -6 0 8.50 6.60
4 -6 0 2.20 5.00
4 -6 0 2.50 6.00
-6 2 0 6.00 4.40
-6 2 0 1.90 4.50
4 -6 0 6.20 4.20
4 -6 0 10.70 6.80
4 -6 0 9.70 5.30
-2 -4 0 6.30 5.00
6 -2 0 8.40 4.60
-2 -4 0 -5.50 4.00
-2 -4 0 2.90 5.50
-4 6 0 2.60 5.70
6 -2 0 6.30 4.40
-4 6 0 10.30 4.70
-2 -4 0 6.70 4.10
6 -2 0 10.70 5.90
3 -6 0 1143.29 39.30
-6 3 0 1187.68 42.20
3 3 0 1167.98 38.10
-6 3 0 1164.58 40.20
-6 3 0 1173.88 40.20
-6 3 0 1138.99 41.00
3 -6 0 1117.99 45.80
3 -6 0 1169.78 38.60
3 -6 0 1049.89 45.00
3 -6 0 1152.28 43.10
3 -6 0 1158.98 44.90
3 -6 0 1159.08 41.00
-3 -3 0 1150.18 40.70
6 -3 0 1095.19 41.00
-3 -3 0 1120.79 41.10
-3 -3 0 1056.69 42.00
-3 -3 0 1158.88 44.20
-3 6 0 1178.18 43.20
6 -3 0 1048.00 41.10
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-2 2 -13 14.30 9.60
-2 0 13 11.30 9.80
2 -2 13 -1.50 7.30
2 -2 13 12.20 9.00
-2 0 13 0.20 8.50
-2 0 13 -0.10 9.50
2 -2 13 15.40 9.50
2 -2 13 2.10 7.90
-2 0 13 15.20 9.20
-2 3 -13 -0.10 9.00
-1 -2 -13 6.80 9.00
-1 -2 -13 21.10 11.10
3 -1 -13 -1.80 8.80
3 -1 -13 14.60 14.40
-2 3 -13 9.90 10.60
3 -1 -13 -5.80 9.80
-1 -2 -13 14.70 11.50
-2 3 -13 13.90 12.80
2 -3 13 -1.00 7.80
-3 1 13 22.90 12.20
-3 1 13 -10.20 9.20
2 -3 13 -4.80 7.80
-3 1 13 11.90 9.50
2 -3 13 2.30 8.10
2 -3 13 -12.10 8.60
-2 -2 -13 47.00 14.50
4 -2 -13 69.19 13.70
4 -2 -13 68.29 19.70
-2 4 -13 54.69 16.10
-2 4 -13 44.60 13.10
-2 -2 -13 46.20 13.00
4 -2 -13 67.89 16.10
-4 2 13 69.19 14.40
2 -4 13 58.19 12.30
2 -4 13 44.20 12.10
2 -4 13 71.99 14.60
-4 2 13 31.70 10.20
2 -4 13 42.80 11.90
-3 -1 -13 -4.40 10.30
4 -3 -13 10.20 15.60
-1 4 -13 6.10 10.30
-1 4 -13 -5.50 11.50
4 -3 -13 8.40 10.80
4 -3 -13 -0.80 9.30
-4 3 13 0.50 10.70
1 -4 13 2.10 10.70
1 -4 13 0.50 7.10
1 -4 13 7.10 9.30
1 -4 13 1.30 8.30
-4 3 13 0.40 8.00
-3 0 -13 65.89 13.90
0 3 -13 67.69 16.30
3 -3 -13 83.69 20.40
3 -3 -13 67.09 16.20
-3 0 -13 55.99 13.00
0 3 -13 45.50 13.90
0 -3 13 64.39 13.80
0 -3 13 63.99 13.60
-3 3 13 104.29 15.20
0 -3 13 43.70 10.60
-3 3 13 68.09 12.50
0 -3 13 44.20 10.70
-3 1 -13 13.20 11.70
-3 1 -13 -12.40 7.80
2 -3 -13 10.80 11.70
-3 1 -13 3.00 7.30
2 -3 -13 3.10 9.50
2 -3 -13 12.40 10.90
1 2 -13 -0.40 10.70
1 2 -13 5.70 10.20
-1 -2 13 9.10 9.40
-1 -2 13 -7.10 9.20
3 -1 13 1.50 7.50
-1 -2 13 -6.40 7.40
-1 -2 13 0.50 8.30
-1 -2 13 2.80 7.50
3 -1 13 1.30 7.60
-2 3 13 -0.60 9.20
-3 2 -13 0.40 8.90
1 -3 -13 2.90 10.70
-3 2 -13 9.70 9.30
1 -3 -13 -0.30 9.70
-3 2 -13 1.90 8.50
-3 2 -13 -9.40 10.50
2 1 -13 13.30 10.90
2 1 -13 4.30 9.60
3 -2 13 9.00 8.80
-2 -1 13 4.50 8.80
-2 -1 13 5.40 8.40
3 -2 13 2.70 8.90
3 -2 13 4.60 8.30
-2 -1 13 10.90 10.10
3 -2 13 7.90 8.70
-2 -1 13 -3.00 8.60
3 0 -13 106.89 16.70
-3 3 -13 74.29 14.80
3 0 -13 80.59 15.80
0 -3 -13 54.69 14.60
3 0 -13 78.49 20.10
-3 3 -13 97.09 20.50
-3 3 -13 57.39 13.10
0 -3 -13 104.39 16.70
3 -3 13 119.49 16.10
3 -3 13 96.49 14.60
-3 0 13 118.09 16.30
3 -3 13 90.69 14.10
-3 0 13 82.49 15.60
-3 0 13 79.09 16.30
3 -3 13 72.39 14.10
-3 4 -13 0.60 10.30
4 -1 -13 9.40 16.20
-3 4 -13 -4.30 9.10
-1 -3 -13 -1.20 8.90
4 -1 -13 -7.20 9.50
-1 -3 -13 10.00 11.90
-1 -3 -13 4.70 10.90
4 -1 -13 -16.20 8.70
3 -4 13 7.50 8.70
-4 1 13 -13.90 9.90
-4 1 13 1.80 7.40
3 -4 13 -10.20 10.00
3 -4 13 -4.10 9.10
-4 1 13 11.20 11.20
3 -4 13 1.70 8.10
-4 0 -13 7.90 10.80
4 -4 -13 7.70 11.00
0 4 -13 -6.60 11.20
4 -4 -13 4.60 13.70
0 4 -13 -3.50 9.60
0 -4 13 -6.60 6.50
0 -4 13 13.10 11.70
0 -4 13 -1.20 8.80
0 -4 13 -7.30 8.20
-4 4 13 -11.10 7.60
3 -4 -13 -4.10 10.40
3 -4 -13 4.10 12.50
-4 1 -13 5.20 8.30
-4 1 -13 16.30 11.10
3 -4 -13 -12.00 9.70
1 3 -13 7.80 11.50
-4 1 -13 -1.90 9.20
1 3 -13 13.90 10.20
4 -1 13 2.70 7.90
-1 -3 13 3.90 8.80
-1 -3 13 -5.30 7.50
-1 -3 13 -6.90 9.00
-1 -3 13 -5.20 9.80
2 2 -13 64.79 16.00
2 -4 -13 57.89 14.30
2 2 -13 58.19 14.50
-4 2 -13 51.39 12.60
2 -4 -13 53.49 15.90
2 -4 -13 35.90 14.60
-4 2 -13 65.89 13.40
-4 2 -13 89.79 15.20
-4 2 -13 59.79 16.00
4 -2 13 72.59 13.00
-2 -2 13 42.50 11.60
4 -2 13 72.79 12.50
-2 -2 13 45.70 10.90
-2 -2 13 62.89 15.90
-2 -2 13 38.10 12.30
4 -2 13 83.29 14.00
3 1 -13 -7.60 9.60
1 -4 -13 11.20 12.30
-4 3 -13 -2.50 9.50
-4 3 -13 2.40 12.30
-4 3 -13 0.60 9.00
1 -4 -13 -12.70 10.20
3 1 -13 -0.70 9.50
4 -3 13 18.50 9.20
-3 -1 13 -0.30 8.00
-3 -1 13 14.80 10.00
-3 -1 13 0.40 10.60
-3 -1 13 6.00 11.40
4 -3 13 1.60 8.80
4 -3 13 2.30 9.10
4 0 -13 -2.30 9.80
4 0 -13 22.60 11.80
4 0 -13 1.70 15.10
-4 4 -13 -2.20 9.90
-4 4 -13 -2.80 9.80
-4 4 -13 -16.30 12.60
0 -4 -13 5.90 11.80
0 -4 -13 4.60 11.00
-4 0 13 2.00 7.50
-4 0 13 -5.10 10.80
4 -4 13 -0.20 8.90
4 -4 13 9.50 9.60
4 -4 13 10.50 9.20
-4 0 13 12.30 12.00
0 0 -14 34.20 11.10
0 0 -14 37.20 13.50
0 0 14 36.40 10.30
0 0 14 27.00 11.00
0 0 14 38.70 11.10
0 0 14 61.29 12.10
0 1 -14 18.60 11.10
1 -1 -14 14.60 9.90
-1 0 -14 34.20 12.40
0 1 -14 42.50 14.50
1 -1 -14 30.10 13.40
-1 0 -14 31.90 11.70
-1 1 14 24.80 11.40
1 0 14 28.90 9.60
0 -1 14 26.50 10.40
1 0 14 31.80 10.70
1 0 14 33.30 10.40
0 -1 14 12.20 9.70
0 -1 14 19.00 9.80
0 -1 14 40.00 12.40
-1 1 14 21.40 10.20
-1 1 14 19.20 9.30
1 0 14 34.40 10.60
0 -1 -14 64.29 15.90
1 0 -14 123.59 16.60
-1 1 -14 85.19 17.90
-1 1 -14 61.89 12.90
1 0 -14 121.39 20.30
-1 0 14 89.89 14.80
1 -1 14 83.29 13.80
1 -1 14 117.79 16.20
-1 0 14 80.69 13.90
0 1 14 91.19 13.80
-1 0 14 72.19 12.50
1 -1 14 96.39 15.00
1 -1 14 85.79 14.70
2 -1 -14 26.70 12.90
-1 -1 -14 7.60 10.70
-1 -1 -14 2.00 10.10
-1 2 -14 11.60 12.90
2 -1 -14 12.30 15.00
-1 2 -14 0.60 9.60
2 -1 -14 2.60 9.40
1 -2 14 -5.10 8.20
1 -2 14 11.40 10.70
1 -2 14 20.20 10.20
-2 1 14 -0.30 8.40
-2 1 14 14.50 8.90
1 -2 14 8.50 9.00
-2 1 14 14.50 9.90
-1 3 -14 -0.10 13.70
3 -2 -14 23.50 11.10
-1 3 -14 26.20 11.60
-2 -1 -14 49.50 14.00
3 -2 -14 11.00 12.00
-2 -1 -14 0.00 11.10
3 -2 -14 2.70 13.70
-3 2 14 16.80 9.70
1 -3 14 15.90 10.60
1 -3 14 32.50 11.20
1 -3 14 4.00 10.40
-3 2 14 18.80 12.60
1 -3 14 23.70 11.00
2 -2 -14 115.69 19.50
0 2 -14 130.39 21.20
2 -2 -14 136.99 21.20
-2 0 -14 130.39 20.20
0 2 -14 97.49 15.60
-2 0 -14 101.59 16.40
-2 2 14 149.09 17.10
0 -2 14 110.99 16.50
0 -2 14 129.09 17.90
0 -2 14 102.19 15.40
0 -2 14 147.29 17.40
-2 2 14 95.49 14.40
-2 2 14 124.09 15.50
-2 1 -14 7.90 11.70
-2 1 -14 4.60 10.00
1 -2 -14 14.60 12.00
-2 1 -14 5.40 9.20
1 1 -14 21.80 11.40
1 1 -14 2.30 11.10
-1 -1 14 4.80 8.50
-1 -1 14 13.20 9.50
2 -1 14 7.70 8.70
-1 -1 14 14.70 11.20
2 -1 14 3.30 8.40
-1 2 14 -19.80 11.80
2 -1 14 6.40 9.60
2 -1 14 14.50 9.30
2 0 -14 15.80 11.00
-2 2 -14 4.10 9.40
2 0 -14 -3.10 13.10
2 0 -14 0.50 11.50
-2 2 -14 19.40 13.60
0 -2 -14 -8.90 9.90
0 -2 -14 11.60 11.00
-2 0 14 4.40 9.60
-2 0 14 12.70 10.20
-2 0 14 19.30 11.30
-2 0 14 9.30 9.90
2 -2 14 4.10 9.60
2 -2 14 18.10 9.90
2 -2 14 11.60 9.90
2 -2 14 -5.10 8.50
3 -1 -14 77.59 20.30
3 -1 -14 74.19 16.60
-2 3 -14 43.40 13.20
3 -1 -14 78.99 14.90
-1 -2 -14 49.20 15.00
-2 3 -14 47.90 13.90
-2 3 -14 70.19 19.50
-1 -2 -14 76.09 16.70
2 -3 14 83.29 15.40
2 -3 14 73.99 15.10
2 -3 14 71.89 13.90
-3 1 14 83.79 14.90
-3 1 14 68.49 15.50
-3 1 14 84.59 16.30
2 -3 14 74.69 13.70
-3 1 14 51.59 14.70
-3 1 -14 7.10 10.00
1 2 -14 16.40 10.70
-3 1 -14 8.30 10.50
2 -3 -14 13.60 11.80
1 2 -14 40.50 15.70
-1 -2 14 6.50 9.20
3 -1 14 9.30 9.10
-1 -2 14 13.00 9.70
3 -1 14 15.50 11.40
-1 -2 14 5.40 10.90
-3 2 -14 68.19 17.00
-3 2 -14 98.79 18.80
2 1 -14 59.89 15.20
2 1 -14 49.60 18.50
2 1 -14 55.79 14.10
-3 2 -14 79.59 14.50
-3 2 -14 53.09 12.10
1 -3 -14 44.90 13.40
1 -3 -14 46.40 15.00
-2 -1 14 91.39 15.90
-2 -1 14 79.79 15.20
-2 -1 14 69.49 13.30
-2 -1 14 79.69 15.90
3 -2 14 73.09 13.40
3 -2 14 67.99 12.70
3 -2 14 60.69 12.30
-3 0 14 14.00 11.50
;
_shelx_hkl_checksum 78885
_shelx_res_file
;
TITL EL17_D16_DRX6_AS30_a.res in P3m1
shelx.res
created by SHELXL-2019/3 at 12:06:01 on 12-Jun-2026
CELL 0.71073 5.4474 5.4474 8.1547 90.000 90.000 120.000
ZERR 1.00 0.0002 0.0002 0.0003 0.000 0.000 0.000
LATT -1
SYMM - Y, X - Y, Z
SYMM - Y, - X, Z
SYMM - X + Y, - X, Z
SYMM X, X - Y, Z
SYMM - X + Y, Y, Z
SFAC O P FE CO RB
UNIT 8 2 1 1 1
MERG 2
OMIT -1 2 -1
OMIT -1 2 1
TWIN
SHEL 50 0.58
DFIX 1.540 0.001 P1 O1 P1 O2 P2 O4
DELU O4
FMAP 2
PLAN 10
ACTA
BOND
L.S. 10
WGHT 0.028400 0.486500
BASF 0.50091
FVAR 1.12380
RB1 5 0.333333 0.666667 0.437504 10.16667 0.03105 0.03105 =
0.02298 0.00000 0.00000 0.01552
FE1 3 1.000000 0.000000 0.132690 10.16667 0.01748 0.01748 =
0.01526 0.00000 0.00000 0.00874
CO1 4 0.666667 0.333333 0.744361 10.16667 0.02070 0.02070 =
0.01984 0.00000 0.00000 0.01035
P1 2 1.000000 1.000000 0.717725 10.16667 0.02112 0.02112 =
0.01726 0.00000 0.00000 0.01056
P2 2 0.666667 0.333333 0.157670 10.16667 0.01210 0.01210 =
0.01387 0.00000 0.00000 0.00605
O1 1 1.000000 1.000000 0.906553 10.16667 0.03294 0.03294 =
0.02010 0.00000 0.00000 0.01647
O2 1 0.848880 0.697760 0.647264 10.50000 0.08294 0.01794 =
0.03472 0.00680 0.00340 0.00897
O3 1 0.666667 0.333333 -0.026266 10.16667 0.04438 0.04438 =
0.01119 0.00000 0.00000 0.02219
O4 1 0.819901 0.180099 0.221769 10.50000 0.09866 0.09866 =
0.01887 0.00486 -0.00486 0.08770
HKLF 4
REM EL17_D16_DRX6_AS30_a.res in P3m1
REM wR2 = 0.0786, GooF = S = 1.112, Restrained GooF = 1.118 for all data
REM R1 = 0.0319 for 844 Fo > 4sig(Fo) and 0.0371 for all 945 data
REM 35 parameters refined using 4 restraints
END
WGHT 0.0284 0.4867
REM Highest difference peak 1.301, deepest hole -0.948, 1-sigma level 0.132
Q1 1 0.5440 0.2720 0.7806 10.50000 0.05 0.70
Q2 1 0.9349 -0.1302 0.0964 10.50000 0.05 0.67
Q3 1 0.9124 0.8249 0.6989 10.50000 0.05 0.57
Q4 1 0.7531 0.2469 0.1805 10.50000 0.05 0.50
Q5 1 1.0000 1.0000 0.8183 10.16667 0.05 0.47
Q6 1 0.6667 0.3333 0.0611 10.16667 0.05 0.43
Q7 1 0.4363 0.7181 0.3630 10.50000 0.05 0.33
Q8 1 1.3154 1.1577 0.8846 10.50000 0.05 0.32
Q9 1 0.3909 0.6091 0.5183 10.50000 0.05 0.29
Q10 1 1.0775 1.1550 0.6854 10.50000 0.05 0.28
;
_shelx_res_checksum 15468
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, z'
'-x+y, -x, z'
'x, x-y, z'
'-x+y, y, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb1 0.333333 0.666667 0.4375(7) 0.02836(19) Uani d 1 . .
Fe Fe1 1.000000 0.000000 0.1327(6) 0.0167(6) Uani d 1 . .
Co Co1 0.666667 0.333333 0.7444(6) 0.0204(6) Uani d 1 . .
P P1 1.000000 1.000000 0.7177(5) 0.0198(11) Uani d 1 . .
P P2 0.666667 0.333333 0.1577(4) 0.0127(8) Uani d 1 . .
O O1 1.000000 1.000000 0.9066(5) 0.029(5) Uani d 1 . .
O O2 0.8489(5) 0.6978(9) 0.6473(11) 0.052(4) Uani d 1 . .
O O3 0.666667 0.333333 -0.0263(12) 0.033(6) Uani d 1 . .
O O4 0.8199(4) 0.1801(4) 0.2218(10) 0.055(4) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rb1 0.0310(3) 0.0310(3) 0.0230(3) 0.01552(13) 0.000 0.000
Fe1 0.0175(9) 0.0175(9) 0.0153(13) 0.0087(4) 0.000 0.000
Co1 0.0207(9) 0.0207(9) 0.0198(14) 0.0104(4) 0.000 0.000
P1 0.0211(15) 0.0211(15) 0.017(2) 0.0106(7) 0.000 0.000
P2 0.0121(11) 0.0121(11) 0.0139(18) 0.0061(5) 0.000 0.000
O1 0.033(7) 0.033(7) 0.020(7) 0.016(4) 0.000 0.000
O2 0.083(9) 0.018(5) 0.035(5) 0.009(2) 0.0034(18) 0.007(4)
O3 0.044(9) 0.044(9) 0.011(5) 0.022(4) 0.000 0.000
O4 0.099(10) 0.099(10) 0.019(3) 0.088(10) -0.0049(17) 0.0049(17)
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'
P P 0.1023 0.0942 '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'
Co Co 0.3494 0.9721 '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'
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
_geom_angle_publ_flag
O2 Rb1 O2 4_675 2_665 55.1(2) ?
O2 Rb1 O2 4_675 1_455 94.4(2) ?
O2 Rb1 O2 2_665 1_455 45.10(12) ?
O2 Rb1 O2 4_675 . 45.10(12) ?
O2 Rb1 O2 2_665 . 94.4(2) ?
O2 Rb1 O2 1_455 . 115.6(3) ?
O2 Rb1 O2 4_675 4_565 115.6(3) ?
O2 Rb1 O2 2_665 4_565 94.4(2) ?
O2 Rb1 O2 1_455 4_565 55.1(2) ?
O2 Rb1 O2 . 4_565 94.4(2) ?
O2 Rb1 O2 4_675 2_655 94.4(2) ?
O2 Rb1 O2 2_665 2_655 115.6(3) ?
O2 Rb1 O2 1_455 2_655 94.4(2) ?
O2 Rb1 O2 . 2_655 55.1(2) ?
O2 Rb1 O2 4_565 2_655 45.10(12) ?
O2 Rb1 O4 4_675 4_665 125.48(7) ?
O2 Rb1 O4 2_665 4_665 179.2(3) ?
O2 Rb1 O4 1_455 4_665 134.74(4) ?
O2 Rb1 O4 . 4_665 86.37(11) ?
O2 Rb1 O4 4_565 4_665 85.85(12) ?
O2 Rb1 O4 2_655 4_665 65.15(8) ?
O2 Rb1 O4 4_675 2_655 85.85(12) ?
O2 Rb1 O4 2_665 2_655 134.74(4) ?
O2 Rb1 O4 1_455 2_655 179.2(3) ?
O2 Rb1 O4 . 2_655 65.15(8) ?
O2 Rb1 O4 4_565 2_655 125.48(7) ?
O2 Rb1 O4 2_655 2_655 86.37(11) ?
O4 Rb1 O4 4_665 2_655 45.39(10) ?
O2 Rb1 O4 4_675 1_455 179.2(3) ?
O2 Rb1 O4 2_665 1_455 125.48(7) ?
O2 Rb1 O4 1_455 1_455 86.37(11) ?
O2 Rb1 O4 . 1_455 134.74(4) ?
O2 Rb1 O4 4_565 1_455 65.15(8) ?
O2 Rb1 O4 2_655 1_455 85.85(12) ?
O4 Rb1 O4 4_665 1_455 53.9(2) ?
O4 Rb1 O4 2_655 1_455 93.4(2) ?
O2 Rb1 O4 4_675 1_565 65.15(8) ?
O2 Rb1 O4 2_665 1_565 86.37(11) ?
O2 Rb1 O4 1_455 1_565 125.48(7) ?
O2 Rb1 O4 . 1_565 85.85(12) ?
O2 Rb1 O4 4_565 1_565 179.2(3) ?
O2 Rb1 O4 2_655 1_565 134.74(4) ?
O4 Rb1 O4 4_665 1_565 93.4(2) ?
O4 Rb1 O4 2_655 1_565 53.9(2) ?
O4 Rb1 O4 1_455 1_565 114.1(3) ?
O2 Rb1 O4 4_675 2 134.74(4) ?
O2 Rb1 O4 2_665 2 85.85(12) ?
O2 Rb1 O4 1_455 2 65.15(8) ?
O2 Rb1 O4 . 2 179.2(3) ?
O2 Rb1 O4 4_565 2 86.37(11) ?
O2 Rb1 O4 2_655 2 125.48(7) ?
O4 Rb1 O4 4_665 2 93.4(2) ?
O4 Rb1 O4 2_655 2 114.1(3) ?
O4 Rb1 O4 1_455 2 45.39(10) ?
O4 Rb1 O4 1_565 2 93.4(2) ?
O2 Rb1 O4 4_675 4_675 86.37(11) ?
O2 Rb1 O4 2_665 4_675 65.15(8) ?
O2 Rb1 O4 1_455 4_675 85.85(12) ?
O2 Rb1 O4 . 4_675 125.48(7) ?
O2 Rb1 O4 4_565 4_675 134.74(4) ?
O2 Rb1 O4 2_655 4_675 179.2(3) ?
O4 Rb1 O4 4_665 4_675 114.1(3) ?
O4 Rb1 O4 2_655 4_675 93.4(2) ?
O4 Rb1 O4 1_455 4_675 93.4(2) ?
O4 Rb1 O4 1_565 4_675 45.39(10) ?
O4 Rb1 O4 2 4_675 53.9(2) ?
O1 Fe1 O4 1_544 4_765 113.1(2) ?
O1 Fe1 O4 1_544 2_645 113.1(2) ?
O4 Fe1 O4 4_765 2_645 105.6(3) ?
O1 Fe1 O4 1_544 . 113.1(2) ?
O4 Fe1 O4 4_765 . 105.6(3) ?
O4 Fe1 O4 2_645 . 105.6(3) ?
O1 Fe1 Rb1 1_544 1_655 128.32(5) ?
O4 Fe1 Rb1 4_765 1_655 52.81(12) ?
O4 Fe1 Rb1 2_645 1_655 118.5(2) ?
O4 Fe1 Rb1 . 1_655 52.81(12) ?
O1 Fe1 Rb1 1_544 1_545 128.32(5) ?
O4 Fe1 Rb1 4_765 1_545 118.5(2) ?
O4 Fe1 Rb1 2_645 1_545 52.81(12) ?
O4 Fe1 Rb1 . 1_545 52.81(12) ?
Rb1 Fe1 Rb1 1_655 1_545 85.60(7) ?
O1 Fe1 Rb1 1_544 1_645 128.32(5) ?
O4 Fe1 Rb1 4_765 1_645 52.81(12) ?
O4 Fe1 Rb1 2_645 1_645 52.81(12) ?
O4 Fe1 Rb1 . 1_645 118.5(2) ?
Rb1 Fe1 Rb1 1_655 1_645 85.60(7) ?
Rb1 Fe1 Rb1 1_545 1_645 85.60(7) ?
O3 Co1 O2 1_556 4_665 114.7(2) ?
O3 Co1 O2 1_556 2_655 114.7(2) ?
O2 Co1 O2 4_665 2_655 103.7(3) ?
O3 Co1 O2 1_556 . 114.7(2) ?
O2 Co1 O2 4_665 . 103.7(3) ?
O2 Co1 O2 2_655 . 103.7(3) ?
O3 Co1 Rb1 1_556 . 128.51(5) ?
O2 Co1 Rb1 4_665 . 116.8(2) ?
O2 Co1 Rb1 2_655 . 51.99(12) ?
O2 Co1 Rb1 . . 51.99(12) ?
O3 Co1 Rb1 1_556 1_545 128.51(5) ?
O2 Co1 Rb1 4_665 1_545 51.99(12) ?
O2 Co1 Rb1 2_655 1_545 51.99(12) ?
O2 Co1 Rb1 . 1_545 116.8(2) ?
Rb1 Co1 Rb1 . 1_545 85.33(7) ?
O3 Co1 Rb1 1_556 1_655 128.51(5) ?
O2 Co1 Rb1 4_665 1_655 51.99(12) ?
O2 Co1 Rb1 2_655 1_655 116.8(2) ?
O2 Co1 Rb1 . 1_655 51.99(12) ?
Rb1 Co1 Rb1 . 1_655 85.33(7) ?
Rb1 Co1 Rb1 1_545 1_655 85.33(7) ?
O2 P1 O2 . 2_765 106.9(5) ?
O2 P1 O2 . 4_675 106.9(5) ?
O2 P1 O2 2_765 4_675 106.9(5) ?
O2 P1 O1 . . 111.9(4) ?
O2 P1 O1 2_765 . 111.9(4) ?
O2 P1 O1 4_675 . 111.9(4) ?
O2 P1 Rb1 . . 53.5(2) ?
O2 P1 Rb1 2_765 . 122.1(5) ?
O2 P1 Rb1 4_675 . 53.5(2) ?
O1 P1 Rb1 . . 126.00(11) ?
O2 P1 Rb1 . 1_665 122.1(5) ?
O2 P1 Rb1 2_765 1_665 53.5(2) ?
O2 P1 Rb1 4_675 1_665 53.5(2) ?
O1 P1 Rb1 . 1_665 126.00(11) ?
Rb1 P1 Rb1 . 1_665 88.95(15) ?
O2 P1 Rb1 . 1_655 53.5(2) ?
O2 P1 Rb1 2_765 1_655 53.5(2) ?
O2 P1 Rb1 4_675 1_655 122.1(5) ?
O1 P1 Rb1 . 1_655 126.00(11) ?
Rb1 P1 Rb1 . 1_655 88.95(15) ?
Rb1 P1 Rb1 1_665 1_655 88.95(15) ?
O3 P2 O4 . . 109.9(4) ?
O3 P2 O4 . 2_655 109.9(4) ?
O4 P2 O4 . 2_655 109.1(4) ?
O3 P2 O4 . 4_665 109.9(4) ?
O4 P2 O4 . 4_665 109.1(4) ?
O4 P2 O4 2_655 4_665 109.1(4) ?
O3 P2 Rb1 . 1_655 125.96(9) ?
O4 P2 Rb1 . 1_655 54.5(2) ?
O4 P2 Rb1 2_655 1_655 54.5(2) ?
O4 P2 Rb1 4_665 1_655 124.2(4) ?
O3 P2 Rb1 . 1_545 125.96(9) ?
O4 P2 Rb1 . 1_545 54.5(2) ?
O4 P2 Rb1 2_655 1_545 124.2(4) ?
O4 P2 Rb1 4_665 1_545 54.5(2) ?
Rb1 P2 Rb1 1_655 1_545 89.01(13) ?
O3 P2 Rb1 . . 125.96(9) ?
O4 P2 Rb1 . . 124.2(4) ?
O4 P2 Rb1 2_655 . 54.5(2) ?
O4 P2 Rb1 4_665 . 54.5(2) ?
Rb1 P2 Rb1 1_655 . 89.01(13) ?
Rb1 P2 Rb1 1_545 . 89.01(13) ?
P1 O1 Fe1 . 1_566 180.0 y
P1 O2 Co1 . . 133.3(6) y
P1 O2 Rb1 . . 103.9(3) ?
Co1 O2 Rb1 . . 100.42(9) ?
P1 O2 Rb1 . 1_655 103.9(3) ?
Co1 O2 Rb1 . 1_655 100.42(9) ?
Rb1 O2 Rb1 . 1_655 115.6(3) ?
P2 O3 Co1 . 1_554 180.0 y
P2 O4 Fe1 . . 137.0(6) y
P2 O4 Rb1 . 1_655 102.8(2) ?
Fe1 O4 Rb1 . 1_655 100.21(8) ?
P2 O4 Rb1 . 1_545 102.8(2) ?
Fe1 O4 Rb1 . 1_545 100.21(8) ?
Rb1 O4 Rb1 1_655 1_545 114.1(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 O2 4_675 3.220(5) ?
Rb1 O2 2_665 3.220(5) ?
Rb1 O2 1_455 3.220(5) ?
Rb1 O2 . 3.220(5) y
Rb1 O2 4_565 3.220(5) ?
Rb1 O2 2_655 3.220(5) ?
Rb1 O4 4_665 3.245(5) ?
Rb1 O4 2_655 3.245(5) ?
Rb1 O4 1_455 3.245(5) ?
Rb1 O4 1_565 3.245(5) ?
Rb1 O4 2 3.245(5) y
Rb1 O4 4_675 3.245(5) ?
Fe1 O1 1_544 1.844(9) y
Fe1 O4 4_765 1.848(6) ?
Fe1 O4 2_645 1.848(6) ?
Fe1 O4 . 1.848(6) y
Co1 O3 1_556 1.870(13) y
Co1 O2 4_665 1.893(7) ?
Co1 O2 2_655 1.893(7) ?
Co1 O2 . 1.893(7) y
P1 O2 . 1.5373(14) y
P1 O2 2_765 1.5373(15) ?
P1 O2 4_675 1.5373(14) ?
P1 O1 . 1.5398(15) y
P2 O3 . 1.500(9) y
P2 O4 . 1.5374(14) y
P2 O4 2_655 1.5374(14) ?
P2 O4 4_665 1.5374(14) ?