AlPd15B7: a new superconducting cage-compound with an anti-Yb3Rh4Sn13-type of structure.
Zheng, Qiang; Schnelle, Walter; Prots, Yurii; Bobnar, Matej; Burkhardt, Ulrich; Leithe-Jasper, Andreas; Gumeniuk, Roman; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3943–3948; doi:10.1039/c5dt04751j

data_7038232
_publ_section_title
;
 AlPd15B7: a new superconducting cage-compound with an
 anti-Yb3Rh4Sn13-type of structure.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3943
_journal_page_last               3948
_journal_paper_doi               10.1039/c5dt04751j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Al B7 Pd15'
_chemical_formula_weight         1698.65
_chemical_name_systematic        AlPd15B7
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.4466(3)
_cell_length_b                   16.4466(3)
_cell_length_c                   16.4466(3)
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      1.8
_cell_volume                     4448.65(14)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: -90.0000 - 270.0000
         Image width: 0.6000
            Exp time: 50.0000
       Rotation axis: Phi
               Omega: -30.0000
                 Chi: -40.0000
                 Phi: 0.0000
                 XTD: 48.9400
              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      0.004964
_diffrn_orient_matrix_UB_12      0.030599
_diffrn_orient_matrix_UB_13      -0.052284
_diffrn_orient_matrix_UB_21      0.031017
_diffrn_orient_matrix_UB_22      -0.046346
_diffrn_orient_matrix_UB_23      -0.024179
_diffrn_orient_matrix_UB_31      -0.052037
_diffrn_orient_matrix_UB_32      -0.024706
_diffrn_orient_matrix_UB_33      -0.019399
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18108
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.7
_diffrn_reflns_theta_max         33.7
_diffrn_reflns_theta_min         1.8
_diffrn_source_current           36.0
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    23.07
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.614
_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    10.14
_exptl_crystal_description       Block
_exptl_crystal_F_000             11808
_exptl_crystal_preparation       Superconductor
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       0.00026(2)
_refine_ls_extinction_method     Sheldrick
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     32
_refine_ls_number_reflns         730
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.058
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     0.0468Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                718
_reflns_number_total             730
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            c5dt04751j2.cif
_cod_data_source_block           AlPd15B7
_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 7038232.cif.
;
_cod_original_cell_volume        4448.7(3)
_cod_database_code               7038232