Tuning of Water and Hydroxide Content of Intercalated Ruddlesden-Popper-type Oxides in the PrSr3Co1.5Fe1.5O10-δSystem
Laurent Jantsky; Hiroshi Okamoto; Antoine Demont; Helmer Fjellvåg; Inorganic Chemistry 51 (2012) 9181–9191; doi:10.1021/ic300001s

data_4330141
_publ_contact_author_address
;Centre for Materials Science and Nanotechnology, 
Department of Chemistry,
University of Oslo
P.O.Box 1033, Blindern,
N-0315 Oslo, 
Norway
;
_publ_contact_author_email       helmer.fjellvag@kjemi.uio.no
_publ_contact_author_name        'Professor H. Fjellv\%ag'
_publ_section_title
;
 Tuning of Water and Hydroxide Content of Intercalated
 Ruddlesden-Popper-type Oxides in the PrSr3Co1.5Fe1.5O10-\dSystem
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9181
_journal_page_last               9191
_journal_paper_doi               10.1021/ic300001s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Co1.5 Fe1.5 H2 O10 Pr Sr3'
_chemical_formula_weight         735.93
_chemical_name_systematic        ' PrSr3Co1.5Fe1.5O8(OH)2'
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   3.860(4)
_cell_length_b                   3.867(4)
_cell_length_c                   15.85000
_cell_measurement_temperature    673.15
_cell_volume                     236.6(3)
_computing_structure_refinement  FULLPROF
_diffrn_detector_type            Mar345
_diffrn_measurement_device_type  Image-plate
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70417
_diffrn_source                   ESRF
_pd_char_colour                  black
_pd_char_particle_morphology     powder
_pd_instr_location
' SNBL, station BM 01A, ESRF Grenoble, France'
_pd_meas_2theta_range_inc        0.022727
_pd_meas_2theta_range_max        36.98864
_pd_meas_2theta_range_min        0.14764
_pd_meas_number_of_points        1623
_pd_proc_2theta_range_inc        0.022727
_pd_proc_2theta_range_max        36.9886
_pd_proc_2theta_range_min        0.1476
_pd_proc_info_excluded_regions
;
0 to 1.85 due to beam stop
35.5 37.00 due to edge effects from the detector
;
_pd_proc_ls_background_function  User-Defined
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     TCH-PseudoVoigt
_pd_proc_ls_prof_R_factor        1.3253
_pd_proc_ls_prof_wR_expected     3.8954
_pd_proc_ls_prof_wR_factor       2.0323
_pd_proc_wavelength              0.704170
_pd_spec_mounting                ' Quartz glass capillary.'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     20
_refine_ls_number_reflns         156
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            27.8692
_cod_data_source_file            ic300001s_si_004_3.cif
_cod_data_source_block           RP3_Hydroxide
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '400C' was changed to '673.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        Co1.5Fe1.5H2O10PrSr3
_cod_database_code               4330141
_pd_proc_ls_prof_cr_factor       19.9340
_pd_proc_ls_prof_cwr_factor      12.8478
_pd_proc_ls_prof_cwr_expected    24.6264
_pd_proc_ls_prof_chi2            0.2722
_pd_proc_ls_prof_echi2           0.2797