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_7718473
_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         'Al2 F9 K Li2'
_chemical_formula_sum            'Al2 F9 K Li2'
_chemical_formula_weight         277.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-24
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6804)
;
_audit_update_record
;
2025-02-13 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.857(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1962(10)
_cell_length_b                   14.7046(15)
_cell_length_c                   7.1852(9)
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.56
_cell_volume                     659.40(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_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            2884
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.770
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1670 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.7264.
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    2.800
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.4716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                608
_reflns_number_total             798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00356c2.cif
_cod_data_source_block           Li2KAl2F9
_cod_depositor_comments
'Adding full bibliography for 7718472--7718474.cif.'
_cod_database_code               7718473
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.760
_olex2_refinement_description
;
;
_shelx_res_checksum              25049
_shelx_hkl_checksum              22470
_olex2_submission_special_instructions 'No special instructions were received'