A centimeter-sized water-resistant blue-light-emitting zero-dimensional hybrid halide for solid-state lighting.
Chen, Jie; Qu, Hao; Zhang, Jie; Huo, Meng-Rui; Zhang, Wen-Wen; Liu, Bing-Qi; Chai, Jianfei; Ji, Chunqing; Chen, Xiangyu; Wang, Yu-Yin; Zhou, Yan; Lin, Guoming; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2181–2190; doi:10.1039/d5dt02670a

data_7720417
_publ_section_title
;
 A centimeter-sized water-resistant blue-light-emitting zero-dimensional
 hybrid halide for solid-state lighting.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2181
_journal_page_last               2190
_journal_paper_doi               10.1039/d5dt02670a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Br4 Cd, C10 H18 N4, H2 O'
_chemical_formula_sum            'C10 H20 Br4 Cd N4 O'
_chemical_formula_weight         644.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2qdc3m
_audit_creation_date             2025-12-08
_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.	2025-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.488(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2377(2)
_cell_length_b                   25.4216(8)
_cell_length_c                   9.0131(2)
_cell_measurement_reflns_used    10152
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3760
_cell_measurement_theta_min      4.9290
_cell_volume                     1885.70(9)
_computing_cell_refinement       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 44.113a 64-bit (release 02-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.916
_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     92.00 134.00   0.50    0.05    --   95.10  30.00-180.00   84
  2  \w    143.00 172.00   0.50    0.05    --   95.10  30.00-180.00   58
  3  \w    107.00 161.00   0.50    0.05    --   95.10  77.00 -90.00  108
  4  \w      0.00  26.00   0.50    0.05    --   18.00  76.00 168.39   52
  5  \w    -11.00  14.00   0.50    0.05    --   14.00  88.00  -7.54   50
  6  \w    106.00 132.00   0.50    0.05    --   95.10 131.00   1.00   52
  7  \w     99.00 124.00   0.50    0.05    --  106.22 139.00 176.00   50
  8  \w     37.00  92.00   0.50    0.05    --   95.10 -95.00  30.00  110
  9  \w     35.00  74.00   0.50    0.05    --  106.22-139.00 116.00   78
 10  \w     39.00  91.00   0.50    0.05    --  106.22 -95.00 120.00  104
 11  \w     38.00  63.00   0.50    0.05    --   95.10-131.00 -69.00   50
 12  \w     59.00  85.00   0.50    0.05    --  106.22-131.00 -69.00   52
 13  \w     27.00  92.00   0.50    0.05    --   95.10 -95.00 -60.00  130
 14  \w     24.00  54.00   0.50    0.05    --   95.10 -61.00-150.00   60
 15  \w     20.00  99.00   0.50    0.05    --   46.90-131.00 -69.00  158
 16  \w     26.00 103.00   0.50    0.05    --   46.90-139.00 116.00  154
 17  \w   -120.00 -54.00   0.50    0.05    --  -58.00 -46.00 113.78  132
 18  \w   -161.00 -99.00   0.50    0.05    --  -87.38-131.00 -69.00  124
 19  \w   -159.00 -80.00   0.50    0.05    --  -87.38 -61.00 120.00  158
 20  \w    -41.00 -15.00   0.50    0.05    --  -87.38  61.00  30.00   52
 21  \w    -48.00 -22.00   0.50    0.05    --  -87.38  61.00 -30.00   52
 22  \w    -18.00  25.00   0.50    0.05    --  -49.90  38.00 -90.00   86
 23  \w   -101.00 -14.00   0.50    0.05    --  -49.90 131.00   1.00  174
 24  \w    -93.00 -45.00   0.50    0.05    --  -95.50  91.00 -73.39   96
 25  \w   -102.00 -14.00   0.50    0.05    --  -87.38 131.00   1.00  176
 26  \w   -106.00 -19.00   0.50    0.05    --  -49.90 139.00 176.00  174
 27  \w   -108.00 -19.00   0.50    0.05    --  -87.38 139.00 176.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0947276000
_diffrn_orient_matrix_UB_12      -0.0505375000
_diffrn_orient_matrix_UB_13      -0.0417697000
_diffrn_orient_matrix_UB_21      -0.1471945000
_diffrn_orient_matrix_UB_22      0.0334367000
_diffrn_orient_matrix_UB_23      -0.0532140000
_diffrn_orient_matrix_UB_31      0.0661981000
_diffrn_orient_matrix_UB_32      0.0020827000
_diffrn_orient_matrix_UB_33      -0.1571074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16960
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.604
_diffrn_reflns_theta_min         3.477
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.270
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.799
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0681
_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^)+(0.1553P)^2^+0.3670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3340
_reflns_number_total             3639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02670a3.cif
_cod_data_source_block           100k_new
_cod_database_code               7720417
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N Cd O Br'
_shelx_estimated_absorpt_t_max   0.514
_shelx_estimated_absorpt_t_min   0.038
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O008(H00R,H00S)
2.b Ternary CH refined with riding coordinates:
 N007(H007)
2.c Secondary CH2 refined with riding coordinates:
 C00B(H00D,H00E), C00F(H00G,H00H), C00G(H00I,H00J), C00J(H00O,H00P)
2.d Aromatic/amide H refined with riding coordinates:
 C00C(H00F), C00I(H00N), C00K(H00Q)
2.e Idealised Me refined as rotating group:
 N00A(H00A,H00B,H00C), C00H(H00K,H00L,H00M)
;
_shelx_res_checksum              35466
_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 5.075
_oxdiff_exptl_absorpt_empirical_full_min 0.246