Unusually strong heteroatomic bonding in the complex polyanion of intermetallic Ba<sub>6</sub>Pt<sub>22</sub>Al<sub>53</sub>.
Stegemann, Frank; Touzani, Rachid Stefan; Janka, Oliver; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14103–14114; doi:10.1039/c9dt02653c

data_7700956
_publ_section_title
;
 Unusually strong heteroatomic bonding in the complex polyanion of
 intermetallic Ba<sub>6</sub>Pt<sub>22</sub>Al<sub>53</sub>.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14103
_journal_page_last               14114
_journal_paper_doi               10.1039/c9dt02653c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'Al53 Ba6 Pt21.96'
_chemical_formula_weight         6538.8
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.2490(2)
_cell_length_b                   14.2490(2)
_cell_length_c                   16.1127(3)
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_cell_volume                     2833.14(8)
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91439
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    58.9
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.67
_exptl_crystal_description       block
_exptl_crystal_F_000             5473
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.77
_refine_ls_extinction_coef       120(20)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.93
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_number_constraints    0
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_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          0.0573
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1260
_reflns_number_total             1665
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9dt02653c1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 

 Adding full bibliography for 7700955--7700956.cif.
;
_cod_original_cell_volume        2833.1
_cod_original_sg_symbol_Hall     '-P 6c;-2'
_cod_database_code               7700956