Expanding the synthetic toolbox to access pristine and rare-earth-doped BaFBr nanocrystals.
Dhanapala, B. Dulani; Munasinghe, Hashini N.; Dissanayake, K. Tauni; Suescun, Leopoldo; Rabuffetti, Federico A.; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt02694a

data_7708555
_publ_section_title
;
 Expanding the synthetic toolbox to access pristine and rare-earth-doped
 BaFBr nanocrystals.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02694a
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C20 Ba5 Br10 F20 O27'
_chemical_formula_weight         2538.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7278(5)
_cell_length_b                   19.6616(9)
_cell_length_c                   21.5689(8)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.795
_cell_measurement_theta_min      2.5485
_cell_volume                     5821.7(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '/j and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_min         1.401
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.333
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.896
_exptl_crystal_description       block
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.301
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Flack x determined using 5679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         16318
_refine_ls_number_restraints     800
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+20.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14192
_reflns_number_total             16318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02694a2.cif
_cod_data_source_block           DB_04_48_6_0m_a
_cod_database_code               7708555
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48719
_shelx_hkl_checksum              65969