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_1576564
_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                75.900(4)
_cell_angle_beta                 89.379(3)
_cell_angle_gamma                83.338(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7217(3)
_cell_length_b                   15.5478(7)
_cell_length_c                   16.9711(7)
_cell_measurement_reflns_used    11436
_cell_measurement_temperature    293.00(14)
_cell_measurement_theta_max      30.4880
_cell_measurement_theta_min      2.1520
_cell_volume                     1962.42(15)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(14)
_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 0.788
_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     -7.00  79.00   0.50    1.42    --    5.68  37.00-120.00  172
  2  \w     -7.00  78.00   0.50    1.42    --    5.68  57.00 -30.00  170
  3  \w     -2.00  78.00   0.50    1.42    --    5.68  57.00  90.00  160
  4  \w    -10.00  37.00   0.50    1.42    --    5.68 -99.00 120.00   94
  5  \w     -6.00  29.00   0.50    1.42    --    5.68 -99.00 -30.00   70
  6  \w     -5.00  21.00   0.50    1.42    --   -5.45 -99.00 -60.00   52
;
_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      0.0294748000
_diffrn_orient_matrix_UB_12      -0.0025407000
_diffrn_orient_matrix_UB_13      -0.0391882000
_diffrn_orient_matrix_UB_21      0.0309913000
_diffrn_orient_matrix_UB_22      -0.0457575000
_diffrn_orient_matrix_UB_23      0.0154473000
_diffrn_orient_matrix_UB_31      -0.0820157000
_diffrn_orient_matrix_UB_32      -0.0119590000
_diffrn_orient_matrix_UB_33      -0.0091256000
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.053
_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    11.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06335
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.336
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1184P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6819
_reflns_number_total             9909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh02322j2.cif
_cod_data_source_block           YellowEmitting
_cod_depositor_comments
'Adding full bibliography for 1576564--1576565.cif.'
_cod_database_code               1576564
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C20H44N4In2Br10
_chemical_oxdiff_usercomment     '293K, small crystal, Yellow'
_diffrn_oxdiff_digest_hkl
;
017346a0cab2d6df0b52aa2f84be2e051f182e
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 N20(H20), N31(H31), C14(H14), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 N28(H28A,H28B), N17(H17A,H17B), C19(H19A,H19B), C15(H15A,H15B), C30(H30A,
 H30B), C18(H18A,H18B), C16(H16A,H16B), C29(H29A,H29B), C26(H26A,H26B),
 C27(H27A,H27B), C23(H23A,H23B), C24(H24A,H24B), C21(H21A,H21B), C32(H32A,H32B),
  C35(H35A,H35B), C22(H22A,H22B), C33(H33A,H33B), C34(H34A,H34B), C2(H2A,H2B),
 C3(H3A,H3B)
;
_shelx_res_checksum              79038
_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 8.393
_oxdiff_exptl_absorpt_empirical_full_min 0.403