Isomeric organic-inorganic indium bromide single crystals with delayed and dual colour emission.
Zhou, Haichao; Takahashi, Kiyonori; Okamoto, Takuya; Pan, Jianguo; Biju, Vasudevanpillai; Materials horizons 13 (2026) 2802–2808; doi:10.1039/d5mh02322j

data_1576565
_publ_section_title
;
 Isomeric organic-inorganic indium bromide single crystals with delayed
 and dual colour emission.
;
_journal_issue                   6
_journal_name_full               'Materials horizons'
_journal_page_first              2802
_journal_page_last               2808
_journal_paper_doi               10.1039/d5mh02322j
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety         '2(Br3 In0.5), Br4 In, 2(C10 H22 N2)'
_chemical_formula_sum            'C20 H44 Br10 In2 N4'
_chemical_formula_weight         1369.33
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-09 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                75.9160(10)
_cell_angle_beta                 89.3570(10)
_cell_angle_gamma                83.2760(10)
_cell_formula_units_Z            2
_cell_length_a                   7.72610(10)
_cell_length_b                   15.5423(2)
_cell_length_c                   16.9698(2)
_cell_measurement_reflns_used    35528
_cell_measurement_temperature    292.95(10)
_cell_measurement_theta_max      28.8900
_cell_measurement_theta_min      2.0410
_cell_volume                     1962.59(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00 104.00   0.50    0.68    --   21.93  19.00   0.00  258
  2  \w    -24.00 104.00   0.50    0.68    --   21.93  72.00   4.00  256
  3  \w    -21.00 104.00   0.50    0.68    --   21.93  57.00-120.00  250
  4  \w    -21.00 104.00   0.50    0.68    --   21.93  57.00-150.00  250
  5  \w    -25.00 104.00   0.50    0.68    --   21.93  19.00-180.00  258
  6  \w   -124.00  61.00   0.50    0.68    --  -21.77   0.00-180.00  370
  7  \w   -124.00  61.00   0.50    0.68    --  -21.77   0.00-120.00  370
  8  \w    -25.00  61.00   0.50    0.68    --  -21.77  19.00-150.00  172
  9  \w    -25.00  61.00   0.50    0.68    --  -21.77  19.00 -30.00  172
 10  \w    -41.00  61.00   0.50    0.68    --  -21.77  37.00 120.00  204
 11  \w    -67.00  61.00   0.50    0.68    --  -21.77  72.00   4.00  256
 12  \w   -124.00  61.00   0.50    0.68    --  -21.77   0.00-150.00  370
 13  \w    -72.00  67.00   0.50    0.68    --   21.93 -72.00-125.00  278
 14  \w     44.00 104.00   0.50    0.68    --   21.93-178.00 -30.00  120
 15  \w     44.00 104.00   0.50    0.68    --   21.93-178.00 150.00  120
 16  \w     46.00 104.00   0.50    0.68    --   21.93 178.00   0.00  116
 17  \w    -18.00  36.00   0.50    0.68    --  -21.77 -99.00 -90.00  108
 18  \w    -18.00  36.00   0.50    0.68    --  -21.77 -99.00-120.00  108
 19  \w    -18.00  36.00   0.50    0.68    --  -21.77 -99.00  30.00  108
 20  \w   -124.00 -43.00   0.50    0.68    --  -21.77-178.00  60.00  162
 21  \w   -107.00  20.00   0.50    0.68    --  -21.77 -57.00   0.00  254
 22  \w   -116.00  23.00   0.50    0.68    --  -21.77 -72.00-125.00  278
 23  \w   -123.00 -41.00   0.50    0.68    --  -21.77 178.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233492000
_diffrn_orient_matrix_UB_12      0.0462355000
_diffrn_orient_matrix_UB_13      -0.0172566000
_diffrn_orient_matrix_UB_21      -0.0636156000
_diffrn_orient_matrix_UB_22      0.0013080000
_diffrn_orient_matrix_UB_23      0.0302805000
_diffrn_orient_matrix_UB_31      0.0628978000
_diffrn_orient_matrix_UB_32      0.0102750000
_diffrn_orient_matrix_UB_33      0.0253559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0444P)^2^+5.1129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7734
_reflns_number_total             9703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh02322j2.cif
_cod_data_source_block           GreenEmitting
_cod_depositor_comments
'Adding full bibliography for 1576564--1576565.cif.'
_cod_database_code               1576565
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C23H38Br10In2N
_chemical_oxdiff_usercomment     'big green'
_diffrn_oxdiff_digest_hkl
;
01b9c289f721b320a5c2e6694373af6e3ef344
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00E(H00E), N00G(H00y), C00J(H00J), C00M(H00)
2.b Secondary CH2 refined with riding coordinates:
 N00F(H00w,H00x), N00H(H00a,H00b), C00I(H00c,H00d), C00K(H00z,H), C00L(H00f,
 H00g), C00N(H00h,H00i), C00O(H1,Ha), C00P(H00k,H00l), C00Q(H00m,H00n), C00R(H2,
 Hb), C00S(H3,Hc), C00T(H4,Hd), C00U(H00o,H00p), C00V(H00q,H00r), C00W(H00s,
 H00t), C00X(H5,He), C00Y(H00u,H00v), C00Z(H6,Hf), C010(H01a,H01b), C011(H01c,
 H01d)
;
_shelx_res_checksum              80407
_olex2_exptl_crystal_mounting_method 'MiTeGen MicroMount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.119
_oxdiff_exptl_absorpt_empirical_full_min 0.554