Coordinated assembly of alkali and alkaline earth metals with the perfluorinated [AlF<sub>6</sub>] group to design deep-ultraviolet zero-order waveplate materials.
Liu, Shaohua; Zhang, Lili; Li, Ke; Ma, Xiaotian; Long, Xifa; Yang, Yun; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7214–7220; doi:10.1039/d5dt00356c

data_7718474
_publ_section_title
;
 Coordinated assembly of alkali and alkaline earth metals with the
 perfluorinated [AlF<sub>6</sub>] group to design deep-ultraviolet
 zero-order waveplate materials.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7214
_journal_page_last               7220
_journal_paper_doi               10.1039/d5dt00356c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Al Ba F5'
_chemical_formula_sum            'Al Ba F5'
_chemical_formula_weight         259.32
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-13 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.4398(13)
_cell_length_b                   14.4398(13)
_cell_length_c                   7.2843(9)
_cell_measurement_reflns_used    2804
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_cell_volume                     1518.8(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         1.995
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.678
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.6005.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         942
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+104.9624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                853
_reflns_number_total             942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00356c2.cif
_cod_data_source_block           BaAlF5
_cod_depositor_comments
'Adding full bibliography for 7718472--7718474.cif.'
_cod_database_code               7718474
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Ba2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
;
_shelx_res_checksum              6904
_shelx_hkl_checksum              10774
_olex2_submission_special_instructions 'No special instructions were received'