“Three functions in one”: multifunctional rare-earth cyamelurates with magnetism, luminescence, and giant optical nonlinearity
Zhang, Jing; Liu, Yuxiao; Wang, Fangyan; Gong, Pifu; Li, Zhaoyi; Zhang, Xinyuan; Liang, Fei; Guo, Shu; Hu, Zhanggui; Wu, Yicheng; Chemical Science 16 (2025) 10983–10989; doi:10.1039/D5SC01230A

data_1574676
_publ_section_title
;
 &#x201C;Three functions in one&#x201D;: multifunctional rare-earth
 cyamelurates with magnetism, luminescence, and giant optical nonlinearity
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10983
_journal_page_last               10989
_journal_paper_doi               10.1039/D5SC01230A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C12 H15 N14 O12 Y, 4(H2 O)'
_chemical_formula_sum            'C12 H23 N14 O16 Y'
_chemical_formula_weight         708.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2025-04-14 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   67.056(8)
_cell_length_b                   6.1193(7)
_cell_length_c                   11.4807(13)
_cell_measurement_reflns_used    2243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.34
_cell_measurement_theta_min      3.65
_cell_volume                     4710.9(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       85
_diffrn_reflns_limit_h_min       -85
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.081
_diffrn_reflns_theta_min         2.430
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.7799.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1624P)^2^+17.8866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2348
_reflns_number_total             2608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01230a2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
'Adding full bibliography for 1574676--1574678.cif.'
_cod_database_code               1574676
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.99(2)
 0.01(2)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H6A-H6B = H4C-H4D
 1.4 with sigma of 0.02
 O4-H4C = O4-H4D
 0.86 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.001
5. Others
 Fixed Sof: H6(0.5) H4A(0.5) H4B(0.5) H4C(0.5) H4D(0.5)
 Fixed Uiso: H4C(0.005)
6.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
6.b Rotating group:
 O6(H6A), O5(H5A,H5B), O4(H4A,H4B)
6.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N1(H1)
;
_shelx_res_checksum              74329
_olex2_submission_special_instructions 'No special instructions were received'