Anion Order-to-Disorder Transition in Layered Iron Oxyfluoride Sr2FeO3F Single Crystals
Tsujimoto, Yoshihiro; Matsushita, Yoshitaka; Hayashi, Naoaki; Yamaura, Kazunari; Uchikoshi, Tetsuo; Crystal Growth & Design 14 (2014) 4278–; doi:10.1021/cg500484e

data_4511818
_publ_section_title
;
 Anion Order-to-Disorder Transition in Layered Iron Oxyfluoride Sr2FeO3F
 Single Crystals
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4278
_journal_paper_doi               10.1021/cg500484e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'F Fe O3 Sr2'
_chemical_formula_weight         298.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.86440(10)
_cell_length_b                   3.86440(10)
_cell_length_c                   13.1678(7)
_cell_measurement_reflns_used    1513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8163
_cell_measurement_theta_min      3.0911
_cell_volume                     196.642(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4345
_diffrn_reflns_theta_full        40.37
_diffrn_reflns_theta_max         40.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    30.552
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Red brown'
_exptl_crystal_density_diffrn    5.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.077
_refine_diff_density_max         2.849
_refine_diff_density_min         -3.634
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.3993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                400
_reflns_number_total             423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500484e_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4511818.cif.
;
_cod_original_cell_volume        196.643(13)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4511818