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_7713197
_publ_section_title
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 Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide
 Fluxes
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00352C
_journal_year                    2023
_chemical_formula_moiety         '0.08(Cs36 F72 Ga12)'
_chemical_formula_sum            'Cs3 F6 Ga'
_chemical_formula_weight         582.45
_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'
_audit_creation_date             2023-02-01
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-01 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.72(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.396(6)
_cell_length_b                   19.760(11)
_cell_length_c                   11.453(6)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      32.543
_cell_measurement_theta_min      3.623
_cell_volume                     2428(2)
_computing_cell_refinement       'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT+ Ver. 8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_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       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            82746
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.027
_diffrn_reflns_theta_min         1.889
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.730
_exptl_absorpt_correction_T_max  0.2686
_exptl_absorpt_correction_T_min  0.1852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.780
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.399
_refine_diff_density_min         -2.781
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0238P)^2^+33.5978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3270
_reflns_number_total             3663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00352c2.cif
_cod_data_source_block           Cs3GaF6_C2_m_MDS
_cod_database_code               7713197
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.433
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9160(18)
 0.0840(18)
2. Others
 Fixed Sof: F1A(0.25) F1B(0.25) F2A(0.25) F2B(0.25) F2C(0.25) F2D(0.25)
;
_shelx_res_checksum              12184
_shelx_hkl_checksum              68854
_olex2_submission_special_instructions 'No special instructions were received'