#------------------------------------------------------------------------------
#$Date: 2018-11-13 05:31:07 +0200 (Tue, 13 Nov 2018) $
#$Revision: 211918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/13/2021333.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_2021333
loop_
_publ_author_name
'Spiridonova, Tatyana S.'
'Solodovnikov, Sergey F.'
'Savina, Aleksandra A.'
'Kadyrova, Yulia M.'
'Solodovnikova, Zoya A.'
'Yudin, Vasiliy N.'
'Stefanovich, Sergey Yu.'
'Khaikina, Elena G.'
_publ_section_title
;
 New triple molybdate Rb₂AgIn(MoO₄)₃: synthesis, framework crystal
 structure and ion-transport behaviour
;
_journal_coeditor_code           LY3077
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014717
_journal_volume                  74
_journal_year                    2018
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          'Ag1.01 In Mo3 O12 Rb2'
_chemical_formula_moiety         'Ag1.01 In Mo3 O12 Rb2'
_chemical_formula_sum            'Ag1.01 In Mo3 O12 Rb2'
_chemical_formula_weight         874.15
_chemical_melting_point          831
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   10.3982(15)
_cell_length_b                   10.3982(15)
_cell_length_c                   38.858(8)
_cell_measurement_reflns_used    12966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      3.92
_cell_volume                     3638.5(11)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEX CCD'
_diffrn_measurement_method       '\ f scans, frame data integration'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            12966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         3.919
_exptl_absorpt_coefficient_mu    14.514
_exptl_absorpt_correction_T_max  0.5944
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4708
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.454
_refine_ls_extinction_coef       0.000094(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                976
_reflns_number_total             1212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ly3077sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3638.6(13)
_cod_database_code               2021333
_shelx_estimated_absorpt_t_min   0.430
_shelx_estimated_absorpt_t_max   0.594
loop_
_symmetry_equiv_pos_as_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 0.000000 0.01629(18) Uani d 1
Rb Rb2 0.29504(7) 0.29504(7) 0.250000 0.02853(15) Uani d 1
Mo Mo 0.33406(3) 0.33038(3) 0.36161(2) 0.00961(9) Uani d 1
Ag Ag1 0.000000 0.000000 0.08654(2) 0.01801(13) Uani d 1
Ag Ag2 0.000000 0.000000 0.250000 0.030(18) Uiso d 0.012(2)
In In 0.000000 0.000000 0.32843(2) 0.00931(11) Uani d 0.9971(6)
Ag Ag3 0.000000 0.000000 0.32843(2) 0.00931(11) Uani d 0.0029(6)
O O1 0.3172(3) 0.4917(3) 0.37040(7) 0.0162(5) Uani d 1
O O2 0.3992(3) 0.3458(3) 0.32006(7) 0.0186(5) Uani d 1
O O3 0.1532(3) 0.1658(3) 0.36428(6) 0.0155(5) Uani d 1
O O4 0.4626(3) 0.3313(3) 0.39077(7) 0.0174(5) Uani 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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
O2 Rb1 O2 27_445 15_554 180.00(14)
O2 Rb1 O2 27_445 26_455 116.90(3)
O2 Rb1 O2 15_554 26_455 63.10(3)
O2 Rb1 O2 27_445 14_544 63.10(3)
O2 Rb1 O2 15_554 14_544 116.90(3)
O2 Rb1 O2 26_455 14_544 180.00(10)
O2 Rb1 O2 27_445 25 116.90(3)
O2 Rb1 O2 15_554 25 63.10(3)
O2 Rb1 O2 26_455 25 116.90(3)
O2 Rb1 O2 14_544 25 63.10(3)
O2 Rb1 O2 27_445 13_444 63.10(3)
O2 Rb1 O2 15_554 13_444 116.90(3)
O2 Rb1 O2 26_455 13_444 63.10(3)
O2 Rb1 O2 14_544 13_444 116.90(3)
O2 Rb1 O2 25 13_444 180.00(14)
O2 Rb1 O4 27_445 25 119.69(7)
O2 Rb1 O4 15_554 25 60.31(7)
O2 Rb1 O4 26_455 25 116.05(7)
O2 Rb1 O4 14_544 25 63.95(7)
O2 Rb1 O4 25 25 56.90(7)
O2 Rb1 O4 13_444 25 123.10(7)
O2 Rb1 O4 27_445 13_444 60.31(7)
O2 Rb1 O4 15_554 13_444 119.69(7)
O2 Rb1 O4 26_455 13_444 63.95(7)
O2 Rb1 O4 14_544 13_444 116.05(7)
O2 Rb1 O4 25 13_444 123.10(7)
O2 Rb1 O4 13_444 13_444 56.90(7)
O4 Rb1 O4 25 13_444 180.00(16)
O2 Rb1 O4 27_445 27_445 56.89(7)
O2 Rb1 O4 15_554 27_445 123.11(7)
O2 Rb1 O4 26_455 27_445 119.69(7)
O2 Rb1 O4 14_544 27_445 60.31(7)
O2 Rb1 O4 25 27_445 116.05(7)
O2 Rb1 O4 13_444 27_445 63.95(7)
O4 Rb1 O4 25 27_445 73.07(7)
O4 Rb1 O4 13_444 27_445 106.93(7)
O2 Rb1 O4 27_445 15_554 123.11(7)
O2 Rb1 O4 15_554 15_554 56.89(7)
O2 Rb1 O4 26_455 15_554 60.31(7)
O2 Rb1 O4 14_544 15_554 119.69(7)
O2 Rb1 O4 25 15_554 63.95(7)
O2 Rb1 O4 13_444 15_554 116.05(7)
O4 Rb1 O4 25 15_554 106.93(7)
O4 Rb1 O4 13_444 15_554 73.07(7)
O4 Rb1 O4 27_445 15_554 180.00(12)
O2 Rb1 O4 27_445 26_455 116.05(7)
O2 Rb1 O4 15_554 26_455 63.95(7)
O2 Rb1 O4 26_455 26_455 56.89(7)
O2 Rb1 O4 14_544 26_455 123.11(7)
O2 Rb1 O4 25 26_455 119.69(7)
O2 Rb1 O4 13_444 26_455 60.31(7)
O4 Rb1 O4 25 26_455 73.07(7)
O4 Rb1 O4 13_444 26_455 106.93(7)
O4 Rb1 O4 27_445 26_455 73.07(7)
O4 Rb1 O4 15_554 26_455 106.93(7)
O2 Rb1 O4 27_445 14_544 63.95(7)
O2 Rb1 O4 15_554 14_544 116.05(7)
O2 Rb1 O4 26_455 14_544 123.11(7)
O2 Rb1 O4 14_544 14_544 56.89(7)
O2 Rb1 O4 25 14_544 60.31(7)
O2 Rb1 O4 13_444 14_544 119.69(7)
O4 Rb1 O4 25 14_544 106.93(7)
O4 Rb1 O4 13_444 14_544 73.07(7)
O4 Rb1 O4 27_445 14_544 106.93(7)
O4 Rb1 O4 15_554 14_544 73.07(7)
O4 Rb1 O4 26_455 14_544 180.00(11)
O2 Rb2 O2 4 . 147.51(11)
O2 Rb2 O1 4 28 73.47(7)
O2 Rb2 O1 . 28 131.26(7)
O2 Rb2 O1 4 31 131.26(7)
O2 Rb2 O1 . 31 73.47(7)
O1 Rb2 O1 28 31 95.84(9)
O2 Rb2 O4 4 33_545 117.11(7)
O2 Rb2 O4 . 33_545 62.67(7)
O1 Rb2 O4 28 33_545 75.49(6)
O1 Rb2 O4 31 33_545 104.99(6)
O2 Rb2 O4 4 30_455 62.67(7)
O2 Rb2 O4 . 30_455 117.11(7)
O1 Rb2 O4 28 30_455 104.99(6)
O1 Rb2 O4 31 30_455 75.49(6)
O4 Rb2 O4 33_545 30_455 179.31(9)
O2 Rb2 O1 4 30_455 66.84(7)
O2 Rb2 O1 . 30_455 141.58(7)
O1 Rb2 O1 28 30_455 55.79(8)
O1 Rb2 O1 31 30_455 68.13(8)
O4 Rb2 O1 33_545 30_455 128.52(6)
O4 Rb2 O1 30_455 30_455 52.10(6)
O2 Rb2 O1 4 33_545 141.58(7)
O2 Rb2 O1 . 33_545 66.83(7)
O1 Rb2 O1 28 33_545 68.13(8)
O1 Rb2 O1 31 33_545 55.79(8)
O4 Rb2 O1 33_545 33_545 52.10(6)
O4 Rb2 O1 30_455 33_545 128.52(6)
O1 Rb2 O1 30_455 33_545 91.56(9)
O2 Rb2 O4 4 32 94.21(7)
O2 Rb2 O4 . 32 54.78(7)
O1 Rb2 O4 28 32 128.05(6)
O1 Rb2 O4 31 32 126.13(6)
O4 Rb2 O4 33_545 32 65.86(8)
O4 Rb2 O4 30_455 32 113.45(3)
O1 Rb2 O4 30_455 32 159.60(6)
O1 Rb2 O4 33_545 32 108.52(6)
O2 Rb2 O4 4 29 54.78(7)
O2 Rb2 O4 . 29 94.21(7)
O1 Rb2 O4 28 29 126.13(6)
O1 Rb2 O4 31 29 128.05(6)
O4 Rb2 O4 33_545 29 113.45(3)
O4 Rb2 O4 30_455 29 65.86(8)
O1 Rb2 O4 30_455 29 108.52(6)
O1 Rb2 O4 33_545 29 159.60(6)
O4 Rb2 O4 32 29 51.76(8)
O2 Rb2 O3 4 31 111.56(7)
O2 Rb2 O3 . 31 63.79(7)
O1 Rb2 O3 28 31 142.64(6)
O1 Rb2 O3 31 31 51.89(6)
O4 Rb2 O3 33_545 31 125.96(6)
O4 Rb2 O3 30_455 31 53.92(6)
O1 Rb2 O3 30_455 31 91.00(6)
O1 Rb2 O3 33_545 31 99.64(6)
O4 Rb2 O3 32 31 89.15(6)
O4 Rb2 O3 29 31 77.07(6)
O2 Mo O4 . . 110.01(12)
O2 Mo O1 . . 107.85(12)
O4 Mo O1 . . 107.54(11)
O2 Mo O3 . . 108.43(12)
O4 Mo O3 . . 113.53(11)
O1 Mo O3 . . 109.33(11)
O4 Ag1 O4 13_444 15_554 99.53(8)
O4 Ag1 O4 13_444 14_544 99.53(8)
O4 Ag1 O4 15_554 14_544 99.53(8)
O4 Ag1 O3 13_444 4 133.09(8)
O4 Ag1 O3 15_554 4 77.25(8)
O4 Ag1 O3 14_544 4 127.32(8)
O4 Ag1 O3 13_444 6 77.26(8)
O4 Ag1 O3 15_554 6 127.32(8)
O4 Ag1 O3 14_544 6 133.09(8)
O3 Ag1 O3 4 6 69.28(9)
O4 Ag1 O3 13_444 5 127.32(8)
O4 Ag1 O3 15_554 5 133.09(8)
O4 Ag1 O3 14_544 5 77.25(8)
O3 Ag1 O3 4 5 69.28(9)
O3 Ag1 O3 6 5 69.28(9)
O1 Ag2 O1 31 28 133.22(11)
O1 Ag2 O1 31 29_445 145.53(11)
O1 Ag2 O1 28 29_445 74.10(9)
O1 Ag2 O1 31 32_445 74.10(9)
O1 Ag2 O1 28 32_445 145.53(11)
O1 Ag2 O1 29_445 32_445 92.21(11)
O1 Ag2 O1 31 33_545 74.10(9)
O1 Ag2 O1 28 33_545 92.21(11)
O1 Ag2 O1 29_445 33_545 133.22(11)
O1 Ag2 O1 32_445 33_545 74.10(9)
O1 Ag2 O1 31 30_455 92.21(11)
O1 Ag2 O1 28 30_455 74.10(9)
O1 Ag2 O1 29_445 30_455 74.10(9)
O1 Ag2 O1 32_445 30_455 133.22(11)
O1 Ag2 O1 33_545 30_455 145.53(11)
O1 In O1 31 32_445 89.43(10)
O1 In O1 31 33_545 89.43(10)
O1 In O1 32_445 33_545 89.43(10)
O1 In O3 31 . 89.15(10)
O1 In O3 32_445 . 171.90(9)
O1 In O3 33_545 . 98.53(10)
O1 In O3 31 3 171.89(9)
O1 In O3 32_445 3 98.53(10)
O1 In O3 33_545 3 89.15(9)
O3 In O3 . 3 83.17(10)
O1 In O3 31 2 98.53(10)
O1 In O3 32_445 2 89.15(10)
O1 In O3 33_545 2 171.89(9)
O3 In O3 . 2 83.17(10)
O3 In O3 3 2 83.17(10)
Mo O1 In . 31 132.54(14)
Mo O1 Ag2 . 31 144.02(13)
In O1 Ag2 31 31 81.58(8)
Mo O1 Rb2 . 31 104.00(10)
In O1 Rb2 31 31 109.94(9)
Ag2 O1 Rb2 31 31 65.47(6)
Mo O1 Rb2 . 32 95.18(9)
In O1 Rb2 31 32 102.02(8)
Ag2 O1 Rb2 31 32 61.45(5)
Rb2 O1 Rb2 31 32 111.39(8)
Mo O2 Rb2 . . 140.60(13)
Mo O2 Rb1 . 7 99.80(11)
Rb2 O2 Rb1 . 7 116.23(9)
Mo O3 In . . 136.03(13)
Mo O3 Ag1 . 4 133.73(12)
In O3 Ag1 . 4 88.95(8)
Mo O3 Rb2 . 31 88.09(8)
In O3 Rb2 . 31 120.70(9)
Ag1 O3 Rb2 4 31 72.08(6)
Mo O4 Ag1 . 7 167.77(14)
Mo O4 Rb1 . 7 93.02(10)
Ag1 O4 Rb1 7 7 74.75(7)
Mo O4 Rb2 . 32 101.83(10)
Ag1 O4 Rb2 7 32 81.31(7)
Rb1 O4 Rb2 7 32 103.19(7)
Mo O4 Rb2 . 33_545 107.77(10)
Ag1 O4 Rb2 7 33_545 74.20(6)
Rb1 O4 Rb2 7 33_545 95.75(7)
Rb2 O4 Rb2 32 33_545 143.76(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Rb1 O2 27_445 2.895(3)
Rb1 O2 15_554 2.895(3)
Rb1 O2 26_455 2.895(3)
Rb1 O2 14_544 2.895(3)
Rb1 O2 25 2.895(3)
Rb1 O2 13_444 2.895(3)
Rb1 O4 25 3.072(3)
Rb1 O4 13_444 3.072(3)
Rb1 O4 27_445 3.073(3)
Rb1 O4 15_554 3.073(3)
Rb1 O4 26_455 3.073(3)
Rb1 O4 14_544 3.073(3)
Rb2 O2 4 2.880(3)
Rb2 O2 . 2.880(3)
Rb2 O1 28 3.095(3)
Rb2 O1 31 3.095(3)
Rb2 O4 33_545 3.183(3)
Rb2 O4 30_455 3.183(3)
Rb2 O1 30_455 3.336(2)
Rb2 O1 33_545 3.336(2)
Rb2 O4 32 3.525(3)
Rb2 O4 29 3.525(3)
Rb2 O3 31 3.565(2)
Mo O2 . 1.727(3)
Mo O4 . 1.748(2)
Mo O1 . 1.804(2)
Mo O3 . 1.805(2)
Ag1 O4 13_444 2.396(2)
Ag1 O4 15_554 2.396(2)
Ag1 O4 14_544 2.396(2)
Ag1 O3 4 2.533(2)
Ag1 O3 6 2.533(2)
Ag1 O3 5 2.533(2)
Ag2 O1 28 2.503(3)
Ag2 O1 29_445 2.503(3)
Ag2 O1 32_445 2.503(3)
Ag2 O1 33_545 2.503(3)
Ag2 O1 30_455 2.503(3)
Ag2 In 4 3.0473(7)
Ag2 In . 3.0475(8)
In O1 31 2.143(2)
In O1 32_445 2.143(2)
In O1 33_545 2.143(2)
In O3 . 2.169(2)
In O3 3 2.169(2)
In O3 2 2.169(2)

_cod_database_fobs_code 2021333
