#------------------------------------------------------------------------------
#$Date: 2021-04-14 12:36:29 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561746.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_1561746
loop_
_publ_author_name
'Bykova, E.'
'Gou, H.'
'Bykov, M.'
'Hanfland, M.'
'Dubrovinsky, L.'
'Dubrovinskaia, N.'
_publ_section_title
;
 Crystal structures and compressibility of novel iron borides Fe2B7 and Fe
 B50 synthesized at high pressure and high temperature
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              102
_journal_page_last               109
_journal_paper_doi               10.1016/j.jssc.2015.06.040
_journal_volume                  230
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_moiety         'B50 Fe1.324'
_chemical_formula_sum            'B50 Fe1.324'
_chemical_formula_weight         614.4
_chemical_name_common            'Iron Boron (1.324/50)'
_chemical_name_systematic        'Iron Boron (1.324/50)'
_space_group_IT_number           134
_space_group_name_Hall           '-P 4ac 2bc'
_space_group_name_H-M_alt        'P 42/n n m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      134
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.9175(3)
_cell_length_b                   8.9175(3)
_cell_length_c                   5.0364(3)
_cell_measurement_reflns_used    295
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.11
_cell_measurement_theta_min      2.71
_cell_volume                     400.50(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'Jana2006 (Petricek, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_pressure         2800000
_diffrn_ambient_temperature      293
_diffrn_detector                 'MAR555 flatpanel detector'
_diffrn_measured_fraction_theta_full 0.92
_diffrn_measured_fraction_theta_max 0.68
_diffrn_measurement_device
;
customized omega-circle diffractometer
;
_diffrn_measurement_device_type  'ESRF, beamline ID09A diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41441
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            873
_diffrn_reflns_theta_full        14.5
_diffrn_reflns_theta_max         19.35
_diffrn_reflns_theta_min         2.66
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.5467
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.08
_refine_ls_goodness_of_fit_ref   2.01
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_reflns         319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                280
_reflns_number_total             319
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fe1.32B50_02.8GPa.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 42/n n m'
_cod_database_code               1561746
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -y+1/2,x,z+1/2
4 y,-x+1/2,z+1/2
5 -x+1/2,y,-z+1/2
6 x,-y+1/2,-z+1/2
7 y,x,-z
8 -y+1/2,-x+1/2,-z
9 -x,-y,-z
10 x+1/2,y+1/2,-z
11 y+1/2,-x,-z+1/2
12 -y,x+1/2,-z+1/2
13 x+1/2,-y,z+1/2
14 -x,y+1/2,z+1/2
15 -y,-x,z
16 y+1/2,x+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.25 0.25 0.25 Uani 0.0118(3) 2 0.662(5) d . . .
B4 B -0.0735(2) -0.1564(2) 0.1477(3) Uani 0.0080(5) 16 1 d . . .
B5 B -0.1672(2) 0.0205(2) 0.1631(3) Uani 0.0051(5) 16 1 d . . .
B2 B 0.1225(2) -0.1225(2) 0.1378(4) Uani 0.0049(5) 8 1 d . . .
B3 B 0.00377(19) -0.00377(19) 0.3356(4) Uani 0.0045(5) 8 1 d . . .
B1 B 0.25 -0.25 0.25 Uani 0.0049(10) 2 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B -0.0003 0.0002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.1991 0.3104 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
B5 Fe1 B5 . . 2_455 157.25(6)
B5 Fe1 B5 . . 5_455 45.49(6)
B5 Fe1 B5 . . 6_555 141.15(6)
B5 Fe1 B5 . . 11_455 92.23(6)
B5 Fe1 B5 . . 12_555 92.23(6)
B5 Fe1 B5 . . 15_555 49.29(6)
B5 Fe1 B5 . . 16_455 125.06(6)
B5 Fe1 B2 . . 3_455 83.52(6)
B5 Fe1 B2 . . 4_555 114.67(6)
B5 Fe1 B2 . . 7_555 44.25(6)
B5 Fe1 B2 . . 8_455 114.32(6)
B5 Fe1 B1 . . 3_454 78.62(4)
B5 Fe1 B1 . . 3_455 101.38(4)
B5 Fe1 B5 2_455 . 5_455 141.15(6)
B5 Fe1 B5 2_455 . 6_555 45.49(6)
B5 Fe1 B5 2_455 . 11_455 92.23(6)
B5 Fe1 B5 2_455 . 12_555 92.23(6)
B5 Fe1 B5 2_455 . 15_555 125.06(6)
B5 Fe1 B5 2_455 . 16_455 49.29(6)
B5 Fe1 B2 2_455 . 3_455 114.67(6)
B5 Fe1 B2 2_455 . 4_555 83.52(6)
B5 Fe1 B2 2_455 . 7_555 114.32(6)
B5 Fe1 B2 2_455 . 8_455 44.25(6)
B5 Fe1 B1 2_455 . 3_454 78.62(4)
B5 Fe1 B1 2_455 . 3_455 101.38(4)
B5 Fe1 B5 5_455 . 6_555 157.25(6)
B5 Fe1 B5 5_455 . 11_455 49.29(6)
B5 Fe1 B5 5_455 . 12_555 125.06(6)
B5 Fe1 B5 5_455 . 15_555 92.23(6)
B5 Fe1 B5 5_455 . 16_455 92.23(6)
B5 Fe1 B2 5_455 . 3_455 44.25(6)
B5 Fe1 B2 5_455 . 4_555 114.32(6)
B5 Fe1 B2 5_455 . 7_555 83.52(6)
B5 Fe1 B2 5_455 . 8_455 114.67(6)
B5 Fe1 B1 5_455 . 3_454 101.38(4)
B5 Fe1 B1 5_455 . 3_455 78.62(4)
B5 Fe1 B5 6_555 . 11_455 125.06(6)
B5 Fe1 B5 6_555 . 12_555 49.29(6)
B5 Fe1 B5 6_555 . 15_555 92.23(6)
B5 Fe1 B5 6_555 . 16_455 92.23(6)
B5 Fe1 B2 6_555 . 3_455 114.32(6)
B5 Fe1 B2 6_555 . 4_555 44.25(6)
B5 Fe1 B2 6_555 . 7_555 114.67(6)
B5 Fe1 B2 6_555 . 8_455 83.52(6)
B5 Fe1 B1 6_555 . 3_454 101.38(4)
B5 Fe1 B1 6_555 . 3_455 78.62(4)
B5 Fe1 B5 11_455 . 12_555 157.25(6)
B5 Fe1 B5 11_455 . 15_555 141.15(6)
B5 Fe1 B5 11_455 . 16_455 45.49(6)
B5 Fe1 B2 11_455 . 3_455 44.25(6)
B5 Fe1 B2 11_455 . 4_555 114.32(6)
B5 Fe1 B2 11_455 . 7_555 114.67(6)
B5 Fe1 B2 11_455 . 8_455 83.52(6)
B5 Fe1 B1 11_455 . 3_454 101.38(4)
B5 Fe1 B1 11_455 . 3_455 78.62(4)
B5 Fe1 B5 12_555 . 15_555 45.49(6)
B5 Fe1 B5 12_555 . 16_455 141.15(6)
B5 Fe1 B2 12_555 . 3_455 114.32(6)
B5 Fe1 B2 12_555 . 4_555 44.25(6)
B5 Fe1 B2 12_555 . 7_555 83.52(6)
B5 Fe1 B2 12_555 . 8_455 114.67(6)
B5 Fe1 B1 12_555 . 3_454 101.38(4)
B5 Fe1 B1 12_555 . 3_455 78.62(4)
B5 Fe1 B5 15_555 . 16_455 157.25(6)
B5 Fe1 B2 15_555 . 3_455 114.67(6)
B5 Fe1 B2 15_555 . 4_555 83.52(6)
B5 Fe1 B2 15_555 . 7_555 44.25(6)
B5 Fe1 B2 15_555 . 8_455 114.32(6)
B5 Fe1 B1 15_555 . 3_454 78.62(4)
B5 Fe1 B1 15_555 . 3_455 101.38(4)
B5 Fe1 B2 16_455 . 3_455 83.52(6)
B5 Fe1 B2 16_455 . 4_555 114.67(6)
B5 Fe1 B2 16_455 . 7_555 114.32(6)
B5 Fe1 B2 16_455 . 8_455 44.25(6)
B5 Fe1 B1 16_455 . 3_454 78.62(4)
B5 Fe1 B1 16_455 . 3_455 101.38(4)
B2 Fe1 B2 3_455 . 4_555 78.95(6)
B2 Fe1 B2 3_455 . 7_555 126.57(6)
B2 Fe1 B2 3_455 . 8_455 126.57(6)
B2 Fe1 B1 3_455 . 3_454 140.53(4)
B2 Fe1 B1 3_455 . 3_455 39.47(4)
B2 Fe1 B2 4_555 . 7_555 126.57(6)
B2 Fe1 B2 4_555 . 8_455 126.57(6)
B2 Fe1 B1 4_555 . 3_454 140.53(4)
B2 Fe1 B1 4_555 . 3_455 39.47(4)
B2 Fe1 B2 7_555 . 8_455 78.95(6)
B2 Fe1 B1 7_555 . 3_454 39.47(4)
B2 Fe1 B1 7_555 . 3_455 140.53(4)
B2 Fe1 B1 8_455 . 3_454 39.47(4)
B2 Fe1 B1 8_455 . 3_455 140.53(4)
B1 Fe1 B1 3_454 . 3_455 180.0(5)
B4 B4 B4 6_545 . 7_555 140.86(14)
B4 B4 B5 6_545 . . 136.75(12)
B4 B4 B5 6_545 . 7_555 114.57(13)
B4 B4 B2 6_545 . . 99.19(12)
B4 B4 B3 6_545 . . 111.60(12)
B4 B4 B5 7_555 . . 59.11(10)
B4 B4 B5 7_555 . 7_555 59.57(10)
B4 B4 B2 7_555 . . 107.95(13)
B4 B4 B3 7_555 . . 106.23(13)
B5 B4 B5 . . 7_555 107.88(12)
B5 B4 B2 . . . 108.16(13)
B5 B4 B3 . . . 59.18(10)
B5 B4 B2 7_555 . . 61.33(11)
B5 B4 B3 7_555 . . 108.94(13)
B2 B4 B3 . . . 60.49(10)
Fe1 B5 B4 . . . 168.02(11)
Fe1 B5 B4 . . 7_555 128.80(10)
Fe1 B5 B5 . . 5_455 67.25(8)
Fe1 B5 B5 . . 15_555 65.36(8)
Fe1 B5 B2 . . 7_555 77.02(9)
Fe1 B5 B3 . . . 107.62(10)
B4 B5 B4 . . 7_555 61.32(10)
B4 B5 B5 . . 5_455 115.12(13)
B4 B5 B5 . . 15_555 107.06(12)
B4 B5 B2 . . 7_555 107.67(12)
B4 B5 B3 . . . 60.65(10)
B4 B5 B5 7_555 . 5_455 119.74(13)
B4 B5 B5 7_555 . 15_555 107.14(12)
B4 B5 B2 7_555 . 7_555 59.23(10)
B4 B5 B3 7_555 . . 109.13(13)
B5 B5 B5 5_455 . 15_555 127.46(12)
B5 B5 B2 5_455 . 7_555 128.05(13)
B5 B5 B3 5_455 . . 119.41(12)
B5 B5 B2 15_555 . 7_555 59.29(9)
B5 B5 B3 15_555 . . 58.45(9)
B2 B5 B3 7_555 . . 106.39(12)
Fe1 B2 B4 3_554 . . 112.82(11)
Fe1 B2 B4 3_554 . 15_555 112.82(11)
Fe1 B2 B5 3_554 . 7_555 58.73(8)
Fe1 B2 B5 3_554 . 9_555 58.73(8)
Fe1 B2 B3 3_554 . . 163.12(12)
Fe1 B2 B1 3_554 . . 69.88(6)
B4 B2 B4 . . 15_555 109.56(13)
B4 B2 B5 . . 7_555 59.44(10)
B4 B2 B5 . . 9_555 109.03(13)
B4 B2 B3 . . . 60.33(10)
B4 B2 B1 . . . 122.29(12)
B4 B2 B5 15_555 . 7_555 109.03(13)
B4 B2 B5 15_555 . 9_555 59.44(10)
B4 B2 B3 15_555 . . 60.33(10)
B4 B2 B1 15_555 . . 122.29(12)
B5 B2 B5 7_555 . 9_555 61.43(10)
B5 B2 B3 7_555 . . 107.32(12)
B5 B2 B1 7_555 . . 117.71(12)
B5 B2 B3 9_555 . . 107.32(12)
B5 B2 B1 9_555 . . 117.71(12)
B3 B2 B1 . . . 127.00(14)
B4 B3 B4 . . 15_555 107.70(13)
B4 B3 B5 . . . 60.17(10)
B4 B3 B5 . . 15_555 110.34(13)
B4 B3 B2 . . . 59.18(10)
B4 B3 B3 . . 7_556 122.79(13)
B4 B3 B5 15_555 . . 110.34(13)
B4 B3 B5 15_555 . 15_555 60.17(10)
B4 B3 B2 15_555 . . 59.18(10)
B4 B3 B3 15_555 . 7_556 122.79(13)
B5 B3 B5 . . 15_555 63.11(10)
B5 B3 B2 . . . 107.90(13)
B5 B3 B3 . . 7_556 116.78(13)
B5 B3 B2 15_555 . . 107.90(13)
B5 B3 B3 15_555 . 7_556 116.78(13)
B2 B3 B3 . . 7_556 126.94(14)
Fe1 B1 Fe1 3_554 . 3_555 180.0(5)
Fe1 B1 B2 3_554 . . 70.64(7)
Fe1 B1 B2 3_554 . 2_545 70.64(7)
Fe1 B1 B2 3_554 . 5_555 109.36(7)
Fe1 B1 B2 3_554 . 6_545 109.36(7)
Fe1 B1 B2 3_555 . . 109.36(7)
Fe1 B1 B2 3_555 . 2_545 109.36(7)
Fe1 B1 B2 3_555 . 5_555 70.64(7)
Fe1 B1 B2 3_555 . 6_545 70.64(7)
B2 B1 B2 . . 2_545 141.29(10)
B2 B1 B2 . . 5_555 96.31(9)
B2 B1 B2 . . 6_545 96.31(9)
B2 B1 B2 2_545 . 5_555 96.31(9)
B2 B1 B2 2_545 . 6_545 96.31(9)
B2 B1 B2 5_555 . 6_545 141.29(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 B5 . . 2.2193(17)
Fe1 B5 . 2_455 2.2193(17)
Fe1 B5 . 5_455 2.2193(17)
Fe1 B5 . 6_555 2.2193(17)
Fe1 B5 . 11_455 2.2193(17)
Fe1 B5 . 12_555 2.2193(17)
Fe1 B5 . 15_555 2.2193(17)
Fe1 B5 . 16_455 2.2193(17)
Fe1 B2 . 3_455 2.530(2)
Fe1 B2 . 4_555 2.530(2)
Fe1 B2 . 7_555 2.530(2)
Fe1 B2 . 8_455 2.530(2)
Fe1 B1 . 3_454 2.5182(3)
Fe1 B1 . 3_455 2.5182(3)
B4 B4 . 6_545 1.963(3)
B4 B4 . 7_555 1.818(3)
B4 B5 . . 1.786(3)
B4 B5 . 7_555 1.778(2)
B4 B2 . . 1.774(3)
B4 B3 . . 1.795(3)
B5 B5 . 5_455 1.716(2)
B5 B5 . 15_555 1.851(2)
B5 B2 . 7_555 1.812(3)
B5 B3 . . 1.768(2)
B2 B3 . . 1.798(3)
B2 B1 . . 1.7049(19)
B3 B3 . 7_556 1.659(3)
