New triple molybdate Rb~2~AgIn(MoO~4~)~3~: synthesis, framework crystal structure and ion-transport behaviour
Spiridonova, Tatyana S.; Solodovnikov, Sergey F.; Savina, Aleksandra A.; Kadyrova, Yulia M.; Solodovnikova, Zoya A.; Yudin, Vasiliy N.; Stefanovich, Sergey Yu.; Khaikina, Elena G.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014717

data_2021333
_publ_section_title
;
 New triple molybdate Rb~2~AgIn(MoO~4~)~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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0287P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_hkl_checksum              63441
_shelx_res_checksum              54555
_cod_database_fobs_code 2021333