The double molybdate Na~9~Sc(MoO~4~)~6~ refined from powder XRD data
Savina, Aleksandra A.; Morozov, Vladimir A.; Basovich, Olga M.; Khaikina, Elena G.; Lazoryak, Bogdan I.; Acta Crystallographica Section C 69 (2013) 1301–1303; doi:10.1107/S010827011302862X

data_2019202
_publ_section_title
;
 The double molybdate Na~9~Sc(MoO~4~)~6~ refined from powder XRD data
;
_journal_coeditor_code           CU3037
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1301
_journal_page_last               1303
_journal_paper_doi               10.1107/S010827011302862X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Na9 Sc (Mo O4)6'
_chemical_formula_moiety         'Sc Mo6 O24, 9Na'
_chemical_formula_structural     'Na9 Sc (MoO4)6'
_chemical_formula_sum            'Mo6 Na9 O24 Sc'
_chemical_formula_weight         1211.48
_chemical_name_systematic
;
Nonasodium scandium hexakis[tetraoxidomolybdate(II)]
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   15.0087(3)
_cell_length_b                   15.0087
_cell_length_c                   19.1943(4)
_cell_measurement_temperature    295
_cell_volume                     3744.46(11)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 1994)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'GSAS (Larson & Von Dreele, 1994)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 1994)'
_computing_structure_solution    'GSAS (Larson & Von Dreele, 1994)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_diffrn_radiation_monochromator  'secondary graphite monochromator'
_exptl_absorpt_process_details
;
GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_crystal_density_diffrn    3.224
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.02076
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        7
_pd_meas_number_of_points        4477
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02076
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        7
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    2896.21     2:   -1969.52     3:    1220.07     4:   -623.347
      5:    281.467     6:   -101.028     7:    37.6638     8:   -13.9996
      9:   -22.4161    10:    44.5336    11:   -33.2340    12:   -24.8908
     13:    83.9862    14:   -56.2952
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with  19 terms
Pseudo-Voigt profile coefficients as parameterized in
P. Thompson, D. E. Cox & J. B. Hastings (1987). J. Appl. Cryst. 20,
79--83.
Asymmetry correction of L. W. Finger, D. E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst. 27, 892--900.
Peak tails are ignored  where the intensity is below 0.0010 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0359
_pd_proc_ls_prof_wR_expected     0.0153
_pd_proc_ls_prof_wR_factor       0.0458
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   3.00
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     62
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.0006
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cu3037.cif
_cod_data_source_block           I
_cod_original_cell_volume        3744.5(2)
_cod_database_code               2019202