#------------------------------------------------------------------------------
#$Date: 2017-05-04 03:48:19 +0300 (Thu, 04 May 2017) $
#$Revision: 195941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/27/4002759.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4002759
loop_
_publ_author_name
'Ferreira, Timothy'
'Morrison, Gregory'
'Chance, W. Michael'
'Calder, Stuart'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 BaFe4O7 and K0.22Ba0.89Fe4O7: Canted Antiferromagnetic Diferrites with
 Exceptionally High Magnetic Ordering Temperatures
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2689
_journal_paper_doi               10.1021/acs.chemmater.7b00580
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Ba Fe4 O7'
_chemical_formula_sum            'Ba Fe4 O7'
_chemical_formula_weight         472.74
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.15030(10)
_cell_length_b                   5.15030(10)
_cell_length_c                   13.8069(6)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.606
_cell_measurement_theta_min      2.950
_cell_volume                     317.170(16)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.631 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.606
_diffrn_reflns_theta_min         1.475
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    15.031
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.950
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+0.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                344
_reflns_number_total             399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm7b00580_si_002.cif
_cod_data_source_block           wmc2204c
_cod_original_cell_volume        317.170(18)
_cod_database_code               4002759
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.585
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ba1 Ba 0.6667 0.3333 0.2500 0.01055(11) Uani 1 6 d S T P
Fe1 Fe 0.0000 0.0000 0.11593(4) 0.00652(14) Uani 1 3 d S T P
Fe2 Fe 0.3333 0.6667 0.00871(4) 0.00696(13) Uani 1 3 d S T P
O1 O 0.0000 0.0000 0.2500 0.0146(9) Uani 1 6 d S T P
O2 O 0.3556(4) 0.0091(4) 0.08184(13) 0.0083(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ba1 O2 177.62(7) . 4_665
O2 Ba1 O2 118.79(8) . 5_655
O2 Ba1 O2 59.87(6) 4_665 5_655
O2 Ba1 O2 59.87(6) . 2_655
O2 Ba1 O2 118.79(8) 4_665 2_655
O2 Ba1 O2 121.54(7) 5_655 2_655
O2 Ba1 O2 121.54(7) . 6
O2 Ba1 O2 59.87(6) 4_665 6
O2 Ba1 O2 59.87(6) 5_655 6
O2 Ba1 O2 177.62(7) 2_655 6
O2 Ba1 O2 59.87(6) . 3_665
O2 Ba1 O2 121.54(7) 4_665 3_665
O2 Ba1 O2 177.62(7) 5_655 3_665
O2 Ba1 O2 59.87(6) 2_655 3_665
O2 Ba1 O2 118.79(8) 6 3_665
O2 Ba1 O1 88.81(3) . 1_655
O2 Ba1 O1 88.81(3) 4_665 1_655
O2 Ba1 O1 60.77(3) 5_655 1_655
O2 Ba1 O1 60.77(3) 2_655 1_655
O2 Ba1 O1 120.60(4) 6 1_655
O2 Ba1 O1 120.60(4) 3_665 1_655
O2 Ba1 O1 60.77(3) . .
O2 Ba1 O1 120.60(4) 4_665 .
O2 Ba1 O1 88.81(3) 5_655 .
O2 Ba1 O1 120.60(4) 2_655 .
O2 Ba1 O1 60.77(3) 6 .
O2 Ba1 O1 88.81(3) 3_665 .
O1 Ba1 O1 120.0 1_655 .
O2 Ba1 O1 120.60(4) . 1_665
O2 Ba1 O1 60.77(3) 4_665 1_665
O2 Ba1 O1 120.60(4) 5_655 1_665
O2 Ba1 O1 88.81(3) 2_655 1_665
O2 Ba1 O1 88.81(3) 6 1_665
O2 Ba1 O1 60.77(3) 3_665 1_665
O1 Ba1 O1 120.0 1_655 1_665
O1 Ba1 O1 120.0 . 1_665
O2 Ba1 Fe1 63.28(3) . 1_655
O2 Ba1 Fe1 114.47(4) 4_665 1_655
O2 Ba1 Fe1 91.00(3) 5_655 1_655
O2 Ba1 Fe1 32.17(3) 2_655 1_655
O2 Ba1 Fe1 149.78(4) 6 1_655
O2 Ba1 Fe1 90.02(4) 3_665 1_655
O1 Ba1 Fe1 31.904(8) 1_655 1_655
O1 Ba1 Fe1 115.117(2) . 1_655
O1 Ba1 Fe1 115.117(2) 1_665 1_655
O2 Ba1 Fe1 114.47(4) . 4_655
O2 Ba1 Fe1 63.28(3) 4_665 4_655
O2 Ba1 Fe1 32.17(3) 5_655 4_655
O2 Ba1 Fe1 91.00(3) 2_655 4_655
O2 Ba1 Fe1 90.02(4) 6 4_655
O2 Ba1 Fe1 149.78(4) 3_665 4_655
O1 Ba1 Fe1 31.904(8) 1_655 4_655
O1 Ba1 Fe1 115.117(2) . 4_655
O1 Ba1 Fe1 115.117(2) 1_665 4_655
Fe1 Ba1 Fe1 63.807(15) 1_655 4_655
O2 Ba1 Fe1 149.78(4) . 4_665
O2 Ba1 Fe1 32.17(3) 4_665 4_665
O2 Ba1 Fe1 90.02(4) 5_655 4_665
O2 Ba1 Fe1 114.47(4) 2_655 4_665
O2 Ba1 Fe1 63.28(3) 6 4_665
O2 Ba1 Fe1 91.00(3) 3_665 4_665
O1 Ba1 Fe1 115.117(2) 1_655 4_665
O1 Ba1 Fe1 115.117(2) . 4_665
O1 Ba1 Fe1 31.904(8) 1_665 4_665
Fe1 Ba1 Fe1 129.766(5) 1_655 4_665
Fe1 Ba1 Fe1 94.649(10) 4_655 4_665
O1 Fe1 O2 104.59(6) . .
O1 Fe1 O2 104.59(6) . 3
O2 Fe1 O2 113.88(4) . 3
O1 Fe1 O2 104.59(6) . 2
O2 Fe1 O2 113.88(4) . 2
O2 Fe1 O2 113.88(4) 3 2
O1 Fe1 Ba1 58.096(8) . 1_445
O2 Fe1 Ba1 98.71(6) . 1_445
O2 Fe1 Ba1 54.03(5) 3 1_445
O2 Fe1 Ba1 146.64(6) 2 1_445
O1 Fe1 Ba1 58.096(8) . .
O2 Fe1 Ba1 54.03(5) . .
O2 Fe1 Ba1 146.64(6) 3 .
O2 Fe1 Ba1 98.71(6) 2 .
Ba1 Fe1 Ba1 94.648(10) 1_445 .
O1 Fe1 Ba1 58.096(8) . 1_455
O2 Fe1 Ba1 146.64(6) . 1_455
O2 Fe1 Ba1 98.71(6) 3 1_455
O2 Fe1 Ba1 54.03(6) 2 1_455
Ba1 Fe1 Ba1 94.648(10) 1_445 1_455
Ba1 Fe1 Ba1 94.648(10) . 1_455
O2 Fe2 O2 96.43(7) 1_565 2
O2 Fe2 O2 96.43(7) 1_565 3_665
O2 Fe2 O2 96.43(7) 2 3_665
O2 Fe2 O2 91.37(9) 1_565 8_565
O2 Fe2 O2 84.97(7) 2 8_565
O2 Fe2 O2 171.86(7) 3_665 8_565
O2 Fe2 O2 84.97(7) 1_565 7_665
O2 Fe2 O2 171.86(7) 2 7_665
O2 Fe2 O2 91.37(9) 3_665 7_665
O2 Fe2 O2 86.99(7) 8_565 7_665
O2 Fe2 O2 171.86(7) 1_565 9
O2 Fe2 O2 91.37(9) 2 9
O2 Fe2 O2 84.97(7) 3_665 9
O2 Fe2 O2 86.99(8) 8_565 9
O2 Fe2 O2 86.99(7) 7_665 9
O2 Fe2 Ba1 120.57(5) 1_565 7_665
O2 Fe2 Ba1 120.57(5) 2 7_665
O2 Fe2 Ba1 120.57(5) 3_665 7_665
O2 Fe2 Ba1 52.63(5) 8_565 7_665
O2 Fe2 Ba1 52.63(5) 7_665 7_665
O2 Fe2 Ba1 52.63(5) 9 7_665
Fe1 O1 Fe1 180.0 4 .
Fe1 O1 Ba1 90.0 4 1_445
Fe1 O1 Ba1 90.0 . 1_445
Fe1 O1 Ba1 90.0 4 .
Fe1 O1 Ba1 90.0 . .
Ba1 O1 Ba1 120.0 1_445 .
Fe1 O1 Ba1 90.0 4 1_455
Fe1 O1 Ba1 90.0 . 1_455
Ba1 O1 Ba1 120.0 1_445 1_455
Ba1 O1 Ba1 120.0 . 1_455
Fe1 O2 Fe2 119.03(9) . 1_545
Fe1 O2 Fe2 121.88(9) . 7_665
Fe2 O2 Fe2 95.03(7) 1_545 7_665
Fe1 O2 Ba1 93.80(7) . .
Fe2 O2 Ba1 134.68(8) 1_545 .
Fe2 O2 Ba1 92.18(7) 7_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.8409(18) .
Ba1 O2 2.8410(18) 4_665
Ba1 O2 2.8410(18) 5_655
Ba1 O2 2.8410(18) 2_655
Ba1 O2 2.8410(18) 6
Ba1 O2 2.8410(18) 3_665
Ba1 O1 2.97353(6) 1_655
Ba1 O1 2.97353(6) .
Ba1 O1 2.97353(5) 1_665
Ba1 Fe1 3.5026(3) 1_655
Ba1 Fe1 3.5026(3) 4_655
Ba1 Fe1 3.5026(3) 4_665
Fe1 O1 1.8512(5) .
Fe1 O2 1.8690(17) .
Fe1 O2 1.8690(17) 3
Fe1 O2 1.8690(17) 2
Fe1 Ba1 3.5026(3) 1_445
Fe1 Ba1 3.5027(3) 1_455
Fe2 O2 1.9848(19) 1_565
Fe2 O2 1.9848(19) 2
Fe2 O2 1.9848(19) 3_665
Fe2 O2 2.0598(18) 8_565
Fe2 O2 2.0598(19) 7_665
Fe2 O2 2.0598(18) 9
Fe2 Ba1 3.5720(6) 7_665
O1 Fe1 1.8511(5) 4
O1 Ba1 2.97351(6) 1_445
O1 Ba1 2.97355(6) 1_455
O2 Fe2 1.9849(19) 1_545
O2 Fe2 2.0599(18) 7_665
