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_1573377
_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         'Cd Cl4, 2(C12 H28 N)'
_chemical_formula_sum            'C24 H56 Cd Cl4 N2'
_chemical_formula_weight         626.90
_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             2023-12-21
_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                 109.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.768(2)
_cell_length_b                   13.9365(9)
_cell_length_c                   15.0048(9)
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.30
_cell_volume                     6464.2(7)
_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 0.983
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.458
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0497 before and 0.0284 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+4.0475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4966
_reflns_number_total             7351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01197j2.cif
_cod_data_source_block           231220n1_0ma
_cod_depositor_comments
'Adding full bibliography for 1573377--1573378.cif.'
_cod_original_cell_volume        6464.3(7)
_cod_database_code               1573377
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.822
_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
2. Restrained distances
 C14-C00V = C13-C00U
 1.54 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C1) = Uanis(C10) = Uanis(C22)
Uanis(C2) = Uanis(C7) = Uanis(C00U) = Uanis(C00V) = Uanis(C14) = Uanis(C13)
4. Others
 Sof(C00V)=Sof(H1)=Sof(HK)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(C00U)=Sof(H00)=Sof(HJ)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(H5C)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(H4C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C009(H2,H), C00A(H00A,H00B), C00B(H00C,H00D), C00C(H00E,H00F), C00D(H00G,
 H00H), C00E(H3,HA), C00G(H00L,H00M), C00H(H00N,H00O), C00J(H4,HB), C00K(H5,HC),
  C00L(H00S,H00T), C00M(H00U,H00V), C00U(H00,HJ), C00V(H1,HK), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C10(H10A,H10B), C22(H22A,H22B)
5.b Idealised Me refined as rotating group:
 C00F(H00I,H00J,H00K), C00I(H00P,H00Q,H00R), C00N(H00W,H00X,H00Y), C00O(H6,HD,
 HE), C00Q(H7,HF,HG), C00R(H00Z,HH,HI), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              1315
_olex2_submission_special_instructions 'No special instructions were received'