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_4337667
_publ_section_title
;
 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_sum            'Mo12 O48 Rb4 Th5'
_chemical_formula_weight         3421.36
_chemical_name_systematic
;
 ?
;
_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                 101.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3907(4)
_cell_length_b                   16.8025(2)
_cell_length_c                   10.20160(10)
_cell_measurement_reflns_used    22353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.7681
_cell_measurement_theta_min      3.1612
_cell_volume                     4936.11(10)
_computing_cell_refinement
;
 ?
;
_computing_data_collection
;
 ?
;
_computing_data_reduction
;
 ?
;
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34902
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    21.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour
;
 ?
;
_exptl_crystal_density_diffrn    4.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 ?
;
_exptl_crystal_F_000             5944
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         7.266
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+161.8869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                5727
_reflns_number_total             6058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403003f_si_004.cif
_cod_data_source_block           Rb4Th5Mo12O48
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337667