High-temperature phase transitions, spectroscopic properties, and dimensionality reduction in rubidium thorium molybdate family.
Xiao, Bin; Gesing, Thorsten M.; Kegler, Philip; Modolo, Giuseppe; Bosbach, Dirk; Schlenz, Hartmut; Suleimanov, Evgeny V.; Alekseev, Evgeny V.; Inorganic chemistry 53 (2014) 3088–3098; doi:10.1021/ic403003f

data_4337666
_publ_section_title
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 High-temperature phase transitions, spectroscopic properties, and
 dimensionality reduction in rubidium thorium molybdate family.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3088
_journal_page_last               3098
_journal_paper_doi               10.1021/ic403003f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Mo4 O16 Th, 4(Rb)'
_chemical_formula_sum            'Mo4 O16 Rb4 Th'
_chemical_formula_weight         1213.68
_chemical_name_systematic
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 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8890(4)
_cell_length_b                   6.39340(10)
_cell_length_c                   11.35660(10)
_cell_measurement_reflns_used    50813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.5209
_cell_measurement_theta_min      3.0859
_cell_volume                     1783.74(4)
_computing_cell_refinement
;
'Sun Jan 27 11:02:36 2013'
;
_computing_data_collection
;
'Sun Jan 27 11:02:36 2013'
;
_computing_data_reduction
;
'Sun Jan 27 11:02:36 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9834
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            96190
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    21.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Sun Jan 27 11:02:36 2013'
;
_exptl_crystal_colour
;
'Sun Jan 27 11:02:36 2013'
;
_exptl_crystal_density_diffrn    4.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Sun Jan 27 11:02:36 2013'
;
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.658
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0.000132(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+25.1799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2532
_reflns_number_total             2713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403003f_si_003.cif
_cod_data_source_block           Rb4ThMo4O16
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4337666