Y<sub>4</sub>Be<sub>33</sub>Pt<sub>16</sub>- a non-centrosymmetric cage superconductor with multi-centre bonding in the framework.
Amon, Alfred; Svanidze, Eteri; Prots, Yurii; Nicklas, Michael; Burkhardt, Ulrich; Ormeci, Alim; Leithe-Jasper, Andreas; Grin, Yuri; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9362–9368; doi:10.1039/d0dt01374a

data_7704705
_publ_section_title
;
 Y<sub>4</sub>Be<sub>33</sub>Pt<sub>16</sub>- a non-centrosymmetric cage
 superconductor with multi-centre bonding in the framework.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9362
_journal_page_last               9368
_journal_paper_doi               10.1039/d0dt01374a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Be33 Pt16 Y4'
_chemical_formula_weight         3774.4
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-07T12:00:00-00:00
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2020-04-12 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4849(3)
_cell_length_b                   13.4849(3)
_cell_length_c                   13.4849(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50.02
_cell_measurement_theta_min      8.04
_cell_volume                     2452.13(9)
_computing_cell_refinement
;
WinCSD: software package for crystallographic calculations (Version 4).
J. Appl. Crystallogr., 2014, 47.
;
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_structure_refinement
;
WinCSD: software package for crystallographic calculations (Version 4).
J. Appl. Crystallogr., 2014, 47.
;
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -60.0000 - 300.0000
	     Image width: 0.6000
	        Exp time: 65.0000
	   Rotation axis: Phi
	           Omega: -25.0000
	             Chi: -30.0000
	             Phi: 0.0000
	             XTD: 48.9500
	          2theta: -28.0000
scan:
	Number of images: 600
	           Slice: -90.0000 - 270.0000
	     Image width: 0.6000
	        Exp time: 80.0000
	   Rotation axis: Phi
	           Omega: -35.0000
	             Chi: -30.0000
	             Phi: 0.0000
	             XTD: 48.9500
	          2theta: -50.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Saturn724+ CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25449
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         43.30
_diffrn_reflns_theta_min         3.70
_diffrn_source_current           38.0000
_diffrn_source_power             1.9000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    105.2
_exptl_absorpt_correction_T_max  0.247
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Blessing, R. H. (1995) Acta Crystallogr. A51, 33-38'
;
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    10.22
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped'
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.29
_refine_diff_density_min         -1.91
_refine_ls_abs_structure_details
;
 Flack x determined using 581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.00006(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     28
_refine_ls_number_reflns         1452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=0.0729(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_ref         0.045
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                826
_reflns_number_total             826
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            d0dt01374a2.cif
_cod_data_source_block           AAs_206c_Y4Be33Pt16
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704705.cif.
;
_cod_original_cell_volume        2452.1(1)
_cod_database_code               7704705