#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:45:34 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718472
loop_
_publ_author_name
'Liu, Shaohua'
'Zhang, Lili'
'Li, Ke'
'Ma, Xiaotian'
'Long, Xifa'
'Yang, Yun'
_publ_section_title
;
 Coordinated assembly of alkali and alkaline earth metals with the
 perfluorinated [AlF₆] 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 F3'
_chemical_formula_sum            'Al F3'
_chemical_formula_weight         83.98
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_audit_creation_date             2024-05-08
_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                120
_cell_formula_units_Z            3
_cell_length_a                   6.9195(5)
_cell_length_b                   6.9195(5)
_cell_length_c                   3.5596(3)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    301.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      5.90
_cell_volume                     147.60(2)
_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      301.15
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1240
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_min         5.895
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.8390.
The λ/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    2.834
_exptl_crystal_description       block
_exptl_crystal_F_000             120
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         89
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_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/[σ²(Fo²)+0.1896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                89
_reflns_number_total             89
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00356c2.cif
_cod_data_source_block           AlF3
_cod_depositor_comments
'Adding full bibliography for 7718472--7718474.cif.'
_cod_database_code               7718472
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z'
'x-y, -y, -z'
'x, x-y, -z'
'y, x, -z'
'-x+y, y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z'
'-x+y, y, z'
'-x, -x+y, z'
'-y, -x, z'
'x-y, -y, z'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.500000 0.000000 0.000000 0.0065(4) Uani 1 8 d S T P . .
F1 F 0.4225(3) 0.21123(15) 0.000000 0.0202(5) Uani 1 4 d S T P . .
F2 F 0.500000 0.000000 0.500000 0.0313(8) Uani 1 8 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Al1 F1 180.0 13_655 . ?
F1 Al1 F1 90.07(11) 13_655 15 ?
F1 Al1 F1 90.07(11) . 3_655 ?
F1 Al1 F1 180.00(7) 3_655 15 ?
F1 Al1 F1 89.93(11) . 15 ?
F1 Al1 F1 89.93(11) 13_655 3_655 ?
F2 Al1 F1 90.0 . 15 ?
F2 Al1 F1 90.0 1_554 13_655 ?
F2 Al1 F1 90.0 1_554 . ?
F2 Al1 F1 90.0 . 13_655 ?
F2 Al1 F1 90.0 1_554 15 ?
F2 Al1 F1 90.0 . 3_655 ?
F2 Al1 F1 90.0 1_554 3_655 ?
F2 Al1 F1 90.0 . . ?
F2 Al1 F2 180.0 1_554 . ?
Al1 F1 Al1 149.93(11) . 2 ?
Al1 F2 Al1 180.0 1_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 F1 1.7912(5) 15 ?
Al1 F1 1.7912(5) 13_655 ?
Al1 F1 1.7912(5) 3_655 ?
Al1 F1 1.7912(5) . ?
Al1 F2 1.77980(15) 1_554 ?
Al1 F2 1.77980(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 Al1 F1 Al1 0.0 3_655 . . 2 ?
F1 Al1 F1 Al1 180.0 15 . . 2 ?
F2 Al1 F1 Al1 -90.000(0) 1_554 . . 2 ?
F2 Al1 F1 Al1 90.000(0) . . . 2 ?
