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_4337664
_publ_section_title
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 High-temperature phase transitions, spectroscopic properties, and
 dimensionality reduction in rubidium thorium molybdate family.
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_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         'Mo3 O12 Th, 2(Rb)'
_chemical_formula_sum            'Mo3 O12 Rb2 Th'
_chemical_formula_weight         882.80
_chemical_name_systematic
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 ?
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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                 105.058(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1583(6)
_cell_length_b                   12.5089(3)
_cell_length_c                   5.3882(2)
_cell_measurement_reflns_used    2796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.6479
_cell_measurement_theta_min      3.2506
_cell_volume                     1181.85(7)
_computing_cell_refinement
;
'Wed Jan 23 13:07:43 2013'
;
_computing_data_collection
;
'Wed Jan 23 13:07:43 2013'
;
_computing_data_reduction
;
'Wed Jan 23 13:07:43 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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11949
_diffrn_reflns_theta_full        34.73
_diffrn_reflns_theta_max         34.73
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    23.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Jan 23 13:07:43 2013'
;
_exptl_crystal_colour
;
'Wed Jan 23 13:07:43 2013'
;
_exptl_crystal_density_diffrn    4.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
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'Wed Jan 23 13:07:43 2013'
;
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1889
_reflns_number_total             2457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403003f_si_002.cif
_cod_data_source_block           Rb2ThMo3O12
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4337664