Large-scale preparation of Sb<sup>3+</sup>-activated hybrid metal halides with efficient tunable emission from visible to near-infrared regions for advanced photonic applications.
Xu, Ou; Peng, Hui; Wei, Qilin; Kong, Linghang; Wang, Xiao; Zhang, Heng; Zhao, Jialong; Zou, Bingsuo; Materials horizons 12 (2025) 1596–1608; doi:10.1039/d4mh01197j

data_1573378
_publ_section_title
;
 Large-scale preparation of Sb<sup>3+</sup>-activated hybrid metal halides
 with efficient tunable emission from visible to near-infrared regions for
 advanced photonic applications.
;
_journal_issue                   5
_journal_name_full               'Materials horizons'
_journal_page_first              1596
_journal_page_last               1608
_journal_paper_doi               10.1039/d4mh01197j
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'Br4 Cd, 4(C6 H14 N0.5)'
_chemical_formula_sum            'C24 H56 Br4 Cd N2'
_chemical_formula_weight         804.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.357(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.373(7)
_cell_length_b                   14.437(3)
_cell_length_c                   14.999(3)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.29
_cell_volume                     6730(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.555
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.5279.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3410
_reflns_number_total             6875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01197j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1573377--1573378.cif.'
_cod_database_code               1573378
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.614
_shelx_estimated_absorpt_t_min   0.411
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C3-C12
 1.519 with sigma of 0.001
 N008-C12
 1.485 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C1) = Uanis(C2) = Uanis(C13)
4. Others
 Sof(HO)=Sof(HP)=Sof(HQ)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=1-FVAR(1)
 Sof(H1)=Sof(HM)=Sof(HN)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=FVAR(1)
 Sof(HJ)=Sof(HK)=Sof(HL)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=1-FVAR(2)
 Sof(H00)=Sof(HH)=Sof(HI)=Sof(C00T)=Sof(H2)=Sof(HT)=Sof(C00V)=Sof(H3)=Sof(HU)=
 FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C009(H4,H), C00A(H00A,H00B), C00B(H00C,H00D), C00C(H5,HA), C00D(H6,HB),
 C00E(H00E,H00F), C00G(H7,HC), C00H(H00J,H00K), C00I(H00L,H00M), C00M(H00Q,
 H00R), C00P(H00V,H00W), C00S(H00Z,HS), C00T(H2,HT), C00V(H3,HU), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C13(H13A,H13B), C20(H20A,H20B)
5.b Idealised Me refined as rotating group:
 C00F(H00G,H00H,H00I), C00J(H8,HD,HE), C00K(H9,HF,HG), C00L(H00N,H00O,H00P),
 C00N(H00,HH,HI), C00N(HJ,HK,HL), C00O(H00S,H00T,H00U), C00Q(H1,HM,HN), C00Q(HO,
 HP,HQ), C00R(H00X,H00Y,HR)
;
_shelx_res_checksum              62820
_olex2_submission_special_instructions 'No special instructions were received'