Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)
Wagner, Frank R.; Zheng, Qiang; Gumeniuk, Roman; Bende, David; Prots, Yurii; Bobnar, Matej; Hu, Dong-Li; Burkhardt, Ulrich; Grin, Yuri; Leithe-Jasper, Andreas; Dalton Trans.  (2017) –; doi:10.1039/C7DT02501G

data_7044338
_publ_section_title
;
 Hierarchical and chemical space partitioning in new intermetallic borides
 MNi21B20 (M = In, Sn)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02501G
_journal_year                    2017
_chemical_formula_sum            'B20 Ni21 Sn'
_chemical_formula_weight         1567.8
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.1834(1)
_cell_length_b                   7.1834(1)
_cell_length_c                   7.1834(1)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      2.8
_cell_volume                     370.672(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 28.5714
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -60.0000 - 300.0000
         Image width: 1.0000
            Exp time: 80.0000
       Rotation axis: Phi
               Omega: -35.0000
                 Chi: -30.0000
                 Phi: 0.0000
                 XTD: 48.9500
              2theta: -28.0000

;
_diffrn_measurement_device
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.043185
_diffrn_orient_matrix_UB_12      0.025027
_diffrn_orient_matrix_UB_13      0.129851
_diffrn_orient_matrix_UB_21      0.029311
_diffrn_orient_matrix_UB_22      -0.131390
_diffrn_orient_matrix_UB_23      0.035071
_diffrn_orient_matrix_UB_31      0.128951
_diffrn_orient_matrix_UB_32      0.038247
_diffrn_orient_matrix_UB_33      0.035514
_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  0.089
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3035
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.2
_diffrn_reflns_theta_max         33.8
_diffrn_source_current           36.0
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    27.42
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.516
_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    7.023
_exptl_crystal_description       Block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     Sheldrick
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     16
_refine_ls_number_reflns         185
_refine_ls_R_factor_gt           0.063
_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         0.065
_reflns_number_gt                178
_reflns_number_total             185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt02501g2.cif
_cod_data_source_block           SnNi21B20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        370.67(2)
_cod_original_formula_sum        'B20 Ni21 Sn1'
_cod_database_code               7044338