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_7719361
_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         '2(Br3 In0.5), 3(C7 H8 N3), Br'
_chemical_formula_sum            'C21 H24 Br7 In N9'
_chemical_formula_weight         1076.68
_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_creation_date             2025-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-20 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.963(5)
_cell_angle_beta                 100.070(5)
_cell_angle_gamma                90.832(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1392(15)
_cell_length_b                   9.7127(14)
_cell_length_c                   21.821(4)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.553
_cell_measurement_theta_min      2.298
_cell_volume                     1855.6(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      298.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31363
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.151
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1608 before and 0.0916 after correction.
The Ratio of minimum to maximum transmission is 0.4382.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+12.9014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             6523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01382h2.cif
_cod_data_source_block           (ABI)3(InBr6)Br
_cod_depositor_comments
'Adding full bibliography for 7719359--7719361.cif.'
_cod_database_code               7719361
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.291
_shelx_estimated_absorpt_t_min   0.266
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Rotating group:
 N3(H00l,H00m)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H00A), N5(H00d), N2(H00i), N8(H00E), N6(H00F), N1(H00k), C1(H00J),
 C15(H00O), C20(H00Q), C6(H00S), C3(H00T), C9(H00W), C13(H00X), C16(H011),
 C8(H012), C2(H014), C17(H015), C12(H016)
2.c X=CH2 refined with riding coordinates:
 N4(H00g,H00h), N9(H00b,H00c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 163 electrons were 
found in a volume of 351\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
6.667[CH3OH], 2.2[H20] per Asymmetric Unit 
which account for 164 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5499
_shelx_hkl_checksum              15928
_shelx_fab_checksum              20860
_olex2_submission_special_instructions 'No special instructions were received'