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_2300577
_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 O23.16 Sr11'
_chemical_formula_weight         1718.77
_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                   11.6696(4)
_cell_length_b                   11.6696(4)
_cell_length_c                   16.4869(9)
_cell_measurement_temperature    673
_cell_volume                     2245.18(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      673
_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        159.8418
_pd_proc_2theta_range_min        -0.0582
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.8859
_pd_proc_ls_prof_wR_expected     1.2408
_pd_proc_ls_prof_wR_factor       3.8939
_pd_proc_wavelength              1.594000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.1381
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.0763
_cod_data_source_file            ks5496sup1.cif
_cod_data_source_block           Sr11Mo4O23-673K
_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_cell_volume        2245.16(17)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        Mo4O23.16Sr11
_cod_database_code               2300577
_cod_database_fobs_code          2300577
_pd_proc_ls_prof_cr_factor       14.9656
_pd_proc_ls_prof_cwr_factor      13.7238
_pd_proc_ls_prof_cwr_expected    4.3733
_pd_proc_ls_prof_chi2            9.8478
_pd_proc_ls_prof_echi2           9.8478