Red emitting Sm(II) phosphors: Thermally switchable Luminescence in Sm(AlX4)2 (X = Cl, Br) by 5d-4f and intra-4f transitions
Schäfer, Thomas C.; Sorg, Jens; Sedykh, Alexander E.; Müller-Buschbaum, Klaus; Chemical Communications  (2021) –; doi:10.1039/D1CC05357D

data_7129139
_publ_section_title
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 Red emitting Sm(II) phosphors: Thermally switchable Luminescence in
 Sm(AlX4)2 (X = Cl, Br) by 5d-4f and intra-4f transitions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05357D
_journal_year                    2021
_chemical_formula_moiety         'Al2 Br8 Sm'
_chemical_formula_sum            'Al2 Br8 Sm'
_chemical_formula_weight         843.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0436(14)
_cell_length_b                   11.9590(14)
_cell_length_c                   20.842(2)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      3.10
_cell_volume                     3001.9(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.653
_diffrn_reflns_theta_min         2.585
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.279
_exptl_absorpt_correction_T_max  0.0326
_exptl_absorpt_correction_T_min  0.0068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.2086.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blackish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.733
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.218
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0232P)^2^+5.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3372
_reflns_number_total             4633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05357d2.cif
_cod_data_source_block           SmAl2Br8
_cod_database_code               7129139
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.073
_shelx_estimated_absorpt_t_min   0.057
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'