High-temperature dynamic octahedral tilting in the ionic conductor Sr~11~Mo~4~O~23~
López, Carlos A.; Pedregosa, José C.; Fernández-Díaz, María T.; Alonso, José A.; Journal of Applied Crystallography 49 (2016) 78–84; doi:10.1107/S160057671502261X

data_2300578
_publ_section_title
;
 High-temperature dynamic octahedral tilting in the ionic conductor
 Sr~11~Mo~4~O~23~
;
_journal_coeditor_code           KS5496SUP1
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              78
_journal_page_last               84
_journal_paper_doi               10.1107/S160057671502261X
_journal_volume                  49
_journal_year                    2016
_chemical_formula_sum            'Mo4 O21.84 Sr11'
_chemical_formula_weight         1697.01
_chemical_name_systematic        ' ?'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.7075(3)
_cell_length_b                   11.7075(3)
_cell_length_c                   16.5548(8)
_cell_measurement_temperature    873
_cell_volume                     2269.09(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      873
_diffrn_measurement_device_type  'D2B Institut Laue Langevin'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59400
_diffrn_source                   'nuclear reactor'
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.05000
_pd_meas_number_of_points        3199
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.8223
_pd_proc_2theta_range_min        -0.0778
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.8311
_pd_proc_ls_prof_wR_expected     1.3482
_pd_proc_ls_prof_wR_factor       3.9372
_pd_proc_wavelength              1.594000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.9203
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     24
_refine_ls_R_I_factor            11.1079
_cod_data_source_file            ks5496sup1.cif
_cod_data_source_block           Sr11Mo4O23-873K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 2300576--2300579.cif.

 Adding full bibliography for 2300576--2300579.cif.
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        Mo4O21.84Sr11
_cod_database_code               2300578
_cod_database_fobs_code          2300578
_pd_proc_ls_prof_cr_factor       17.8834
_pd_proc_ls_prof_cwr_factor      14.7853
_pd_proc_ls_prof_cwr_expected    5.0629
_pd_proc_ls_prof_chi2            8.5282
_pd_proc_ls_prof_echi2           8.5488