Blue-Violet Emission with Near-Unity Photoluminescence Quantum Yield from Cu(I)-Doped Rb<sub>3</sub>InCl<sub>6</sub> Single Crystals.
Zhang, Chao; Feng, Xuezhen; Song, Qilin; Zhou, Chaocheng; Peng, Lin; Chen, Jing; Liu, Xiaolin; Chen, Hong; Lin, Jia; Chen, Xianfeng; The journal of physical chemistry letters 12 (2021) 7928–7934; doi:10.1021/acs.jpclett.1c01751

data_8000532
_publ_section_title
;
 Blue-Violet Emission with Near-Unity Photoluminescence Quantum Yield from
 Cu(I)-Doped Rb<sub>3</sub>InCl<sub>6</sub> Single Crystals.
;
_journal_issue                   33
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7928
_journal_page_last               7934
_journal_paper_doi               10.1021/acs.jpclett.1c01751
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'Cl6 In Rb3'
_chemical_formula_sum            'Cl6 In Rb3'
_chemical_formula_weight         583.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.618(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2717(16)
_cell_length_b                   7.7302(4)
_cell_length_c                   12.4159(7)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.581
_cell_measurement_theta_min      2.759
_cell_volume                     2391.4(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      101.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0520
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         2.759
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.388
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.5891.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    3.244
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.693
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0173P)^2^+1.8998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2581
_reflns_number_total             2760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01751_si_002.cif
_cod_data_source_block           1
_cod_database_code               8000532
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.317
_shelx_estimated_absorpt_t_min   0.217
_olex2_refinement_description
;
;
_shelx_res_checksum              57557
_shelx_hkl_checksum              29664
_olex2_submission_special_instructions 'No special instructions were received'