Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide Fluxes
Morrison, Gregory; Masachchi, Lakshani W.; Tisdale, Hunter B.; Chang, Tieyan; Jones, Virginia G.; Zamorano, K. Pilar; Breton, Logan S.; Smith, Mark D.; Chen, Yu-Sheng; Zur Loye, Hans-Conrad; Dalton Transactions  (2023) –; doi:10.1039/D3DT00352C

data_7713192
_publ_section_title
;
 Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide
 Fluxes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00352C
_journal_year                    2023
_chemical_formula_sum            'Al Cs3 F6'
_chemical_formula_weight         539.71
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3433(3)
_cell_length_b                   9.3433(3)
_cell_length_c                   9.3433(3)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    623(2)
_cell_measurement_theta_max      16.2454
_cell_measurement_theta_min      2.5352
_cell_volume                     815.64(5)
_computing_cell_refinement       'Bruker APEX3 v2019.11-0 (Bruker, 2019)'
_computing_data_collection       'SAINT v8.40B (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      623(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Huber 3-circle with Pilatus3X 1M'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         19.862
_diffrn_reflns_theta_min         2.195
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.8304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.395
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0679
_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^)+(0.0508P)^2^+28.6465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                88
_reflns_number_total             131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00352c2.cif
_cod_data_source_block           Cs3AlF6_HT
_cod_original_cell_volume        815.64(8)
_cod_database_code               7713192
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              73832
_shelx_hkl_checksum              30467