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_1569658
_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(Cl3 In0.5), C6 H20 N3, H2 O'
_chemical_formula_sum            'C6 H22 Cl6 In N3 O'
_chemical_formula_weight         479.78
_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                94.6940(10)
_cell_angle_beta                 107.997(2)
_cell_angle_gamma                109.4970(10)
_cell_formula_units_Z            2
_cell_length_a                   7.54750(10)
_cell_length_b                   10.68050(10)
_cell_length_c                   11.8682(2)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    273
_cell_measurement_theta_max      50.698
_cell_measurement_theta_min      4.524
_cell_volume                     839.27(2)
_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
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.173
_diffrn_reflns_theta_min         4.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dull light gray'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00278(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0439P)^2^+0.2819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3295
_reflns_number_total             3389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00536d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1569658--1569659.cif.'
_cod_database_code               1569658
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: In1(0.5) In2(0.5)
 Fixed Uiso: H00U(0.085) H1(0.034) H2(0.034) H3(0.034) H19(0.046) H20(0.046)
 H21(0.046) H11(0.032) H13(0.032) H4(0.035) H5(0.035) H6(0.033) H7(0.033)
 H9(0.036) H10(0.036) H14(0.031) H16(0.031) H17(0.039) H18(0.039) H22(0.044)
 H23(0.044) H24(0.055)
 Fixed X: In1(0) In2(1) H00U(0.073937) H1(0.728592) H2(0.51431) H3(0.645024)
 H19(0.356792) H20(0.14709) H21(0.210349) H11(0.37308) H13(0.479123)
 H4(0.505471) H5(0.73628) H6(0.808567) H7(0.581128) H9(0.666417) H10(0.784258)
 H14(0.515913) H16(0.608027) H17(0.189026) H18(0.288095) H22(0.41239)
 H23(0.180223)
 Fixed Y: In1(0.5) In2(1) H00U(0.821328) H1(0.827018) H2(0.753903)
 H3(0.679498) H19(0.805937) H20(0.743895) H21(0.709756) H11(0.765049)
 H13(0.675813) H4(0.868945) H5(0.957105) H6(0.762153) H7(0.670295) H9(0.952464)
 H10(0.855697) H14(0.824289) H16(0.713096) H17(0.651974) H18(0.543844)
 H22(0.615332) H23(0.531424)
 Fixed Z: In1(0.5) In2(1) H00U(0.227207) H1(0.718568) H2(0.652717)
 H3(0.690111) H19(-0.088214) H20(-0.099934) H21(-0.198218) H11(0.272875)
 H13(0.302456) H4(0.485017) H5(0.54695) H6(0.561706) H7(0.491479) H9(0.344368)
 H10(0.374691) H14(0.127337) H16(0.154237) H17(0.073143) H18(0.089739) H22(-
 0.06922) H23(-0.111514)
;
_shelx_res_checksum              3281
_shelx_hkl_checksum              21414
_olex2_submission_special_instructions 'No special instructions were received'