Zero-dimensional cadmium halide with broad band yellow light emission for white light-emitting diodes
Lin, Na; Hu, Zhao-Yang; Zhang, Xin-Yue; Zhang, Yu; Sun, Kai-Qi; Lei, Xiao-Wu; Jing, Zhihong; Chen, Zhi-Wei; CrystEngComm 27 (2025) 939–947; doi:10.1039/D4CE01174K

data_7249738
_publ_section_title
;
 Zero-dimensional cadmium halide with broad band yellow light emission for
 white light-emitting diodes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              939
_journal_page_last               947
_journal_paper_doi               10.1039/D4CE01174K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Br4 Cd, H2 O, C5 H14 N2'
_chemical_formula_sum            'C5 H16 Br4 Cd N2 O'
_chemical_formula_weight         552.24
_chemical_name_systematic        (BAPPz)Cd2Br8.2H2O
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.013(2)
_cell_angle_beta                 84.060(2)
_cell_angle_gamma                82.390(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0976(4)
_cell_length_b                   9.1098(5)
_cell_length_c                   11.0003(6)
_cell_measurement_reflns_used    8464
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.91
_cell_volume                     700.08(7)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13809
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         3.010
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic yellowish gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.1869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3052
_reflns_number_total             3467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01174k2.cif
_cod_data_source_block           (BAPPz)Cd2Br82H2O
_cod_depositor_comments          'Adding full bibliography for 7249738.cif.'
_cod_database_code               7249738
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.358
_shelx_estimated_absorpt_t_min   0.306
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(Br5)=1-FVAR(1)
 Sof(Br6)=FVAR(1)
 Sof(Br2)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
3.a Free rotating group:
 O1(H15,H16)
3.b Ternary CH refined with riding coordinates:
 N2(H10)
3.c Secondary CH2 refined with riding coordinates:
 C1(H4,H5), C2(H6,H7), C3(H8,H9), C4(H11,H12), C5(H13,H14)
3.d Idealised Me refined as rotating group:
 N1(H1,H2,H3)
;
_shelx_res_checksum              419
_olex2_submission_special_instructions 'No special instructions were received'