Stable zero-dimensional hybrid indium-based halides with yellow to orange light emission.
Zan, Hong-Zhao; Wang, Xiao-Zhong; Zhao, Hai-Xin; Wang, Shou-Wang; Chen, Lei; Wang, Hao-Yuan; Zhao, Lai-Zhi; Zhang, Xiao-De; Kong, Xiang-Wen; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13909–13917; doi:10.1039/d5dt01382h

data_7719359
_publ_section_title
;
 Stable zero-dimensional hybrid indium-based halides with yellow to orange
 light emission.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13909
_journal_page_last               13917
_journal_paper_doi               10.1039/d5dt01382h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br6 In, Br, C10 H28 N4, 6(H2 O)'
_chemical_formula_sum            'C10 H40 Br7 In N4 O6'
_chemical_formula_weight         986.65
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2n3385
_audit_creation_date             2025-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-05 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.576(2)
_cell_angle_beta                 110.2500(10)
_cell_angle_gamma                99.2030(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3155(3)
_cell_length_b                   9.7152(4)
_cell_length_c                   9.9641(4)
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.66
_cell_volume                     739.44(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12724
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    10.284
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2994
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1722 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.4015.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0064(6)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.1512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2182
_reflns_number_total             2614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01382h2.cif
_cod_data_source_block           (BAPP)(InBr6)Br6H2O
_cod_depositor_comments
'Adding full bibliography for 7719359--7719361.cif.'
_cod_database_code               7719359
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.426
_shelx_estimated_absorpt_t_min   0.426
_olex2_refinement_description
;
1. Others
 Sof(O3)=Sof(H3A)=Sof(H3B)=1-FVAR(1)
 Sof(O2)=Sof(H2A)=Sof(H2B)=FVAR(1)
 Fixed Sof: Br00(0.5)
2.a Riding coordinates:
 O(HA,HB), O2(H2A,H2B), O3(H3A,H3B)
2.b Free rotating group:
 O1(H1A,H1B)
2.c Ternary CH refined with riding coordinates:
 N006(H006)
2.d Secondary CH2 refined with riding coordinates:
 C009(H00D,H00E), C00B(H00F,H00G), C00C(H00H,H00I), C00D(H00J,H00K), C00E(H00L,
 H00M)
2.e Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C)
;
_shelx_res_checksum              50286
_shelx_hkl_checksum              79485
_olex2_submission_special_instructions 'No special instructions were received'