“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_1574677
_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 Lu N14 O12, 4(H2 O)'
_chemical_formula_sum            'C12 H23 Lu N14 O16'
_chemical_formula_weight         794.41
_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             2024-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-09-19 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                   66.982(3)
_cell_length_b                   6.1537(2)
_cell_length_c                   11.6511(4)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.43
_cell_volume                     4802.4(3)
_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      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       84
_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            17458
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_min         2.433
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.222
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1215 before and 0.0774 after correction. The Ratio of minimum to maximum transmission is 0.7630. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details
;
 Flack x determined using 1121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+70.1726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2450
_reflns_number_total             2632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01230a2.cif
_cod_data_source_block           333
_cod_depositor_comments
'Adding full bibliography for 1574676--1574678.cif.'
_cod_database_code               1574677
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H4A = O4-H4B
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.001
4. Others
 Fixed Sof: H2(0.5)
 Fixed Uiso: H4B(0.02)
5.a Riding coordinates:
 O8(H8A,H8B)
5.b Free rotating group:
 O7(H7A,H7B)
5.c Rotating group:
 O5(H5A,H5B)
5.d Aromatic/amide H refined with riding coordinates:
 N7(H7), N2(H2)
5.e X=CH2 refined with riding coordinates:
 O6(H6A,H6B)
;
_shelx_res_checksum              4986
_olex2_submission_special_instructions 'No special instructions were received'