Structure and Magnetic Properties of Oxychalcogenides A~2~F~2~Fe~2~OQ~2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice
Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario; Journal of the American Chemical Society 130 (2008) 8261–8270; doi:10.1021/ja711139g

data_4107933
_publ_section_title
;
 Structure and Magnetic Properties of Oxychalcogenides A~2~F~2~Fe~2~OQ~2
 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an
 Antiferromagnetic Checkerboard Spin Lattice
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8261
_journal_page_last               8270
_journal_paper_doi               10.1021/ja711139g
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Ba2 F2 Fe2 O Se2'
_chemical_formula_weight         598.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                   4.1946(6)
_cell_length_b                   4.1946(6)
_cell_length_c                   19.522(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.99
_cell_measurement_theta_min      5.78
_cell_volume                     343.48(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Diamond Version 3.1; Brandenburg, 2005'
_computing_publication_material  'SHELXTL, Bruker 2001'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3208
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         5.78
_diffrn_standards_decay_%        -
_exptl_absorpt_coefficient_mu    25.990
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SHELXTL; Brucker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.785
_exptl_crystal_description       blocks
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.428
_refine_ls_extinction_coef       0.0097(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0231P)^2^+0.7026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                243
_reflns_number_total             270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja711139g-file001.cif
_cod_data_source_block           absi4mmm
_cod_original_cell_volume        343.49(10)
_cod_database_code               4107933