Ternary borides Nb7Fe3B8 and Ta7Fe3B8 with Kagome-type iron framework.
Zheng, Qiang; Gumeniuk, Roman; Borrmann, Horst; Schnelle, Walter; Tsirlin, Alexander A.; Rosner, Helge; Burkhardt, Ulrich; Reissner, Michael; Grin, Yuri; Leithe-Jasper, Andreas; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9590–9600; doi:10.1039/c6dt01164k

data_7039298
_publ_section_title
;
 Ternary borides Nb7Fe3B8 and Ta7Fe3B8 with Kagome-type iron framework.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9590
_journal_page_last               9600
_journal_paper_doi               10.1039/c6dt01164k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'B8 Fe3 Ta7'
_chemical_formula_weight         1520.67
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.2788(3)
_cell_length_b                   8.2788(3)
_cell_length_c                   3.2934(3)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      2.84
_cell_volume                     195.48(2)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: 0.0000 - 360.0000
         Image width: 0.6000
            Exp time: 46.0000
       Rotation axis: Phi
               Omega: -20.0000
                 Chi: -30.0000
                 Phi: 0.0000
                 XTD: 48.2900
              2theta: -28.0000

;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0101
_diffrn_orient_matrix_UB_12      0.0117
_diffrn_orient_matrix_UB_13      -0.1387
_diffrn_orient_matrix_UB_21      -0.0367
_diffrn_orient_matrix_UB_22      0.1191
_diffrn_orient_matrix_UB_23      -0.0628
_diffrn_orient_matrix_UB_31      0.2838
_diffrn_orient_matrix_UB_32      0.1030
_diffrn_orient_matrix_UB_33      0.0293
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1774
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.2
_diffrn_reflns_theta_max         33.2
_diffrn_reflns_theta_min         2.84
_diffrn_source_current           34.0
_diffrn_source_power             1.7
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    102.784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    12.916
_exptl_crystal_description       Block
_exptl_crystal_F_000             629
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       0.026(1)
_refine_ls_extinction_method     Sheldrick
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     14
_refine_ls_number_reflns         179
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.017
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     5.2059Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.017
_reflns_number_gt                174
_reflns_number_total             179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt01164k2.cif
_cod_data_source_block           Ta7Fe3B8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039297--7039298.cif.
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_cod_original_cell_volume        195.48(3)
_cod_database_code               7039298