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_7039297
_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 Nb7'
_chemical_formula_weight         904.39
_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                   8.3346(2)
_cell_length_b                   8.3346(2)
_cell_length_c                   3.2941(1)
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      65.9
_cell_measurement_theta_min      4.8
_cell_volume                     198.170(9)
_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: 75
               Slice: 80.0000 - 192.5000
         Image width: 1.5000
            Exp time: 1200.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 48.0000
                 Phi: 240.0000
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 75
               Slice: 80.0000 - 192.5000
         Image width: 1.5000
            Exp time: 1200.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 48.0000
                 Phi: 60.0000
                 XTD: 127.4000
              2theta: 0.0000

;
_diffrn_measurement_device
;
R-axis RAPID
;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0381
_diffrn_orient_matrix_UB_12      -0.1164
_diffrn_orient_matrix_UB_13      -0.0642
_diffrn_orient_matrix_UB_21      0.0213
_diffrn_orient_matrix_UB_22      -0.0141
_diffrn_orient_matrix_UB_23      -0.1359
_diffrn_orient_matrix_UB_31      0.2727
_diffrn_orient_matrix_UB_32      -0.1198
_diffrn_orient_matrix_UB_33      0.0552
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5932
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        65.9
_diffrn_reflns_theta_max         65.9
_diffrn_source_current           36.0
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    14.953
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.767
_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    7.5776
_exptl_crystal_description       Block
_exptl_crystal_F_000             405
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       0.063(4)
_refine_ls_extinction_method     Sheldrick
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     17
_refine_ls_number_reflns         719
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.047
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     4.9923Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                614
_reflns_number_total             719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt01164k2.cif
_cod_data_source_block           Nb7Fe3B8
_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.
;
_cod_original_cell_volume        198.17(2)
_cod_database_code               7039297