Crystal Structure and Magnetic Properties of FeSeO3F-Alternating Antiferromagnetic S = 5/2 chains.
Hu, Shichao; Johnsson, Mats; Law, Joseph M.; Bettis, Jr, Jerry L; Whangbo, Myung-Hwan; Kremer, Reinhard K.; Inorganic chemistry 53 (2014) 4250–4256; doi:10.1021/ic5003995

data_4338005
_publ_section_title
;
 Crystal Structure and Magnetic Properties of FeSeO3F-Alternating
 Antiferromagnetic S = 5/2 chains.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4250
_journal_page_last               4256
_journal_paper_doi               10.1021/ic5003995
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'F Fe O3 Se'
_chemical_formula_weight         201.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.871(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9559(5)
_cell_length_b                   5.2023(6)
_cell_length_c                   12.0404(15)
_cell_measurement_reflns_used    876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7918
_cell_measurement_theta_min      3.4115
_cell_volume                     307.50(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Oxford diffraction'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    16.584
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       FeSeO3F
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.0620
_exptl_crystal_size_mid          0.0373
_exptl_crystal_size_min          0.0111
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                557
_reflns_number_total             695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5003995_si_002.cif
_cod_data_source_block           FeSeO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/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 4338005.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4338005