Crystal structures and compressibility of novel iron borides Fe2B7 and Fe B50 synthesized at high pressure and high temperature
Bykova, E.; Gou, H.; Bykov, M.; Hanfland, M.; Dubrovinsky, L.; Dubrovinskaia, N.; Journal of Solid State Chemistry 230 (2015) 102–109; doi:10.1016/j.jssc.2015.06.040

data_1561768
_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 Fe1.01'
_chemical_formula_sum            'B50 Fe1.01'
_chemical_formula_weight         596.9
_chemical_name_common            'Iron Boron (1.01/50)'
_chemical_name_systematic        'Iron Boron (1.01/50)'
_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                   8.8731(2)
_cell_length_b                   8.8731(2)
_cell_length_c                   4.9970(2)
_cell_measurement_reflns_used    345
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.33
_cell_measurement_theta_min      1.89
_cell_volume                     393.42(2)
_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         6600000
_diffrn_ambient_temperature      293
_diffrn_detector                 'MAR555 flatpanel detector'
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.66
_diffrn_measurement_device
;
customized omega-circle diffractometer
;
_diffrn_measurement_device_type  'ESRF, beamline ID09A diffractometer'
_diffrn_measurement_method       '\w 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  0.0368
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            924
_diffrn_reflns_theta_full        14.35
_diffrn_reflns_theta_max         19.61
_diffrn_reflns_theta_min         1.89
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.283
_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    2.5186
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.62
_refine_ls_goodness_of_fit_ref   2.55
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                283
_reflns_number_total             313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            feb50_06.6GPa.cif
_cod_data_source_block           Fe1.0B50_6.6GPa
_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               1561768