New alluaudite-related triple molybdates Na25Cs8R5(MoO4)24 (R = Sc, In): synthesis, crystal structures and properties
Savina, Aleksandra A.; Solodovnikov, Sergey F.; Belov, Dmitry A.; Solodovnikova, Zoya A.; Stefanovich, Sergey Yu.; Lazoryak, Bogdan I.; Khaikina, Elena G.; New J. Chem. 41 (2017) 5450–5457; doi:10.1039/C7NJ00202E

data_7056272
_publ_section_title
;
 New alluaudite-related triple molybdates Na25Cs8R5(MoO4)24 (R = Sc, In):
 synthesis, crystal structures and properties
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5450
_journal_page_last               5457
_journal_paper_doi               10.1039/C7NJ00202E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'Sc5 Mo24 O96, 8(Cs), 25(Na)'
_chemical_formula_sum            'Cs8 Mo24 Na25 O96 Sc5'
_chemical_formula_weight         5701.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-09 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0069(3)
_cell_length_b                   12.6498(3)
_cell_length_c                   28.6491(6)
_cell_measurement_reflns_used    33939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      1.42
_cell_volume                     5076.18(19)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX CCD diffractometer'
_diffrn_measurement_method       '\f scans, frame data integration'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33939
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.212
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.372
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14265
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+21.5998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                12997
_reflns_number_total             14265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj00202e2.cif
_cod_data_source_block           Cs8Mo24Na25Sc5O96
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7056272
_exptl_crystal_f_000'            5379.91
_exptl_absorpt_correction_t_min' 0.606