0D hybrid indium halide as a highly efficient X-ray scintillation and ultra-sensitive fluorescent probe.
Li, Dong-Yang; Shang, Yan-Bing; Liu, Qi; Zhang, Hua-Wu; Zhang, Xin-Yue; Yue, Cheng-Yang; Lei, Xiao-Wu; Materials horizons 10 (2023) 5004–5015; doi:10.1039/d3mh00536d

data_1569659
_publ_section_title
;
 0D hybrid indium halide as a highly efficient X-ray scintillation and
 ultra-sensitive fluorescent probe.
;
_journal_issue                   11
_journal_name_full               'Materials horizons'
_journal_page_first              5004
_journal_page_last               5015
_journal_paper_doi               10.1039/d3mh00536d
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         '2(Br3 In0.5), C6 H20 N3, H2 O'
_chemical_formula_sum            'C6 H22 Br6 In N3 O'
_chemical_formula_weight         746.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-12-30 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.554(2)
_cell_angle_beta                 108.689(2)
_cell_angle_gamma                109.0060(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8936(3)
_cell_length_b                   11.0840(5)
_cell_length_c                   12.1633(5)
_cell_measurement_reflns_used    7766
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.39
_cell_volume                     932.85(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         1.986
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.108
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3201
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1368 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.4290.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0227P)^2^+0.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4330
_reflns_number_total             5694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00536d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1569658--1569659.cif.'
_cod_database_code               1569659
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.333
_shelx_estimated_absorpt_t_min   0.333
_olex2_refinement_description
;
1. Others
 Fixed Sof: In1(0.5) In2(0.5)
 Fixed Uiso: H21(0.103) H1(0.045) H2(0.045) H3(0.045) H10(0.036) H11(0.036)
 H18(0.056) H19(0.056) H20(0.056) H4(0.038) H5(0.038) H6(0.04) H7(0.04)
 H8(0.044) H9(0.044) H12(0.037) H13(0.037) H14(0.046) H15(0.046) H16(0.055)
 H17(0.055)
 Fixed X: In1(0) In2(1) H21(0.096901) H1(0.515628) H2(0.645574) H3(0.720895)
 H10(0.4749) H11(0.381919) H18(0.153058) H19(0.219746) H20(0.354238)
 H4(0.566086) H5(0.787303) H6(0.51354) H7(0.736416) H8(0.773391) H9(0.669956)
 H12(0.602572) H13(0.515968) H14(0.297012) H15(0.202991) H16(0.415767)
 H17(0.19486)
 Fixed Y: In1(0) In2(0.5) H21(0.325941) H1(0.255681) H2(0.186898) H3(0.328534)
 H10(0.178907) H11(0.270177) H18(0.239837) H19(0.207346) H20(0.302404)
 H4(0.172835) H5(0.252531) H6(0.369954) H7(0.447187) H8(0.3437) H9(0.442787)
 H12(0.212342) H13(0.320539) H14(0.052654) H15(0.157783) H16(0.121889)
 H17(0.03948)
 Fixed Z: In1(0.5) In2(1) H21(0.230799) H1(0.648789) H2(0.687567) H3(0.710329)
 H10(0.302171) H11(0.273309) H18(-0.096414) H19(-0.188943) H20(-0.081335)
 H4(0.489287) H5(0.555611) H6(0.482291) H7(0.543601) H8(0.37648) H9(0.346771)
 H12(0.15959) H13(0.131555) H14(0.095701) H15(0.078895) H16(-0.058028) H17(-
 0.099699)
;
_shelx_res_checksum              33837
_shelx_hkl_checksum              39383
_olex2_submission_special_instructions 'No special instructions were received'