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_7720418
_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         'C10 H18 N4, Br4 Cd, 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
_audit_creation_date             2025-12-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-12 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.806(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2931(6)
_cell_length_b                   25.7784(19)
_cell_length_c                   9.0582(6)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.38
_cell_volume                     1935.5(2)
_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_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         2.384
_exptl_absorpt_coefficient_mu    9.386
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1510 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.5089.
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    2.211
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+4.1646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3483
_reflns_number_total             4750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02670a2.cif
_cod_data_source_block           240328_hmr_179_0m_pl
_cod_database_code               7720418
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.202
_shelx_estimated_absorpt_t_min   0.165
_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:
 O012(H01D,H01E)
2.b Ternary CH refined with riding coordinates:
 N00E(H00E)
2.c Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00L(H00C,H00D), C00P(H00F,H00G), C00U(H00H,H00I)
2.d Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00W(H00W), C010(H010)
2.e Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), N1(H1A,H1B,H1C)
;
_shelx_res_checksum              87957
_olex2_submission_special_instructions 'No special instructions were received'