From 1D to 3D: dimensional control of low-coordinate lanthanide coordination polymers with SMM behavior and white-light emission.
Dong, Xiang-Tao; Zhu, Ting; Zhang, Rong-Yan; Peng, Guo; Fu, Lijun; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16805–16813; doi:10.1039/d5dt02266e

data_7719668
_publ_section_title
;
 From 1D to 3D: dimensional control of low-coordinate lanthanide
 coordination polymers with SMM behavior and white-light emission.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16805
_journal_page_last               16813
_journal_paper_doi               10.1039/d5dt02266e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C54 H56 Dy N6 O7, 3(C1 F3 O3 S1), 2(H2 O)'
_chemical_formula_sum            'C57 H60 Dy F9 N6 O18 S3'
_chemical_formula_weight         1546.79
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.797(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8029(12)
_cell_length_b                   20.6147(14)
_cell_length_c                   17.7986(11)
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.56
_cell_volume                     6813.2(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19333
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         2.564
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.929
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     1104
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1434P)^2^+100.2714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5267
_reflns_number_total             6214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02266e2.cif
_cod_data_source_block           3-TTPDyF3
_cod_depositor_comments
'Adding full bibliography for 7719667--7719669.cif.'
_cod_database_code               7719668
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 S1-O5 = S1-O6 = S1-O7 = S1A-O5A = S1A-O7A = S1A-O6A = S2-O9 = S2-O10 = S2-O8 =
  S2A-O8A = S2A-O10A = S2A-O9A
 1.445 with sigma of 0.01
 F1-C28 = F2-C28 = F3-C28 = F3A-C28A = F1A-C28A = F2A-C28A = F5A-C29A = F6A-
 C29A = F4A-C29A = F4-C29 = F6-C29 = F5-C29
 1.3384 with sigma of 0.01
 S2-C29 = S2A-C29A = S1A-C28A = S1-C28
 1.8513 with sigma of 0.01
 O7A-C28A = O5A-C28A = O6A-C28A
 2.5814 with sigma of 0.02
 O7-C28 = O6-C28 = O5-C28
 2.5814 with sigma of 0.02
 O10A-C29A = O9A-C29A = O8A-C29A
 2.5814 with sigma of 0.02
 O10-C29 = O8-C29 = O9-C29
 2.5814 with sigma of 0.02
 S2-F4 = S2-F6 = S2-F5
 2.658 with sigma of 0.02
 S2A-F4A = S2A-F6A = S2A-F5A
 2.658 with sigma of 0.02
 S1A-F1A = S1A-F3A = S1A-F2A
 2.658 with sigma of 0.02
 S1-F2 = S1-F1 = S1-F3
 2.658 with sigma of 0.02
 O8A-O9A \\sim O8A-O10A \\sim O9A-O10A
 with sigma of 0.02
 O5-O6 \\sim O5-O7 \\sim O6-O7
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
 O5A-O6A \\sim O5A-O7A \\sim O6A-O7A
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.02
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.02
 O8-O9 \\sim O8-O10 \\sim O9-O10
 with sigma of 0.02
 N1-C7 \\sim N1A-C7
 with sigma of 0.02
 O1-C15 \\sim O1A-C15A
 with sigma of 0.02
 Dy1-O1 \\sim Dy1-O1A
 with sigma of 0.02
 Dy1-H4B \\sim Dy1-H4A
 with sigma of 0.02
3. Rigid bond restraints
 Dy1, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
S1A \\sim O5A \\sim O6A \\sim O7A \\sim C28A \\sim F1A \\sim F2A \\sim F3A
\\sim S1 \\sim O5 \\sim O6 \\sim O7 \\sim C28 \\sim F1 \\sim F2 \\sim F3:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2A \\sim O9A \\sim O8A \\sim O10A \\sim C29A \\sim F4A \\sim F5A \\sim F6A
\\sim S2 \\sim O8 \\sim O9 \\sim O10 \\sim C29 \\sim F4 \\sim F5 \\sim F6:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim N1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim O1A \\sim
N1A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Dy1 \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O11A) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 S2, O8, O9, O10, C29, F4, F5, F6, S2A, O9A, O8A, O10A, C29A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1A, O5A, O6A, O7A, C28A, F1A, F2A, F3A, S1, O5, O6, O7, C28, F1, F2, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Dy1, O1, N1, C7, C13, C14, C15, C16, C17, O1A, N1A, C13A, C14A, C15A, C16A,
 C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Dy1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(O9A)=Sof(S2A)=Sof(O8A)=Sof(O10A)=Sof(C29A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-
 FVAR(1)
 Sof(S2)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C29)=FVAR(1)
 Sof(H7BC)=Sof(H7BD)=Sof(O1A)=Sof(N1A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(2)
 Sof(O1)=Sof(N1)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=Sof(H7AA)=Sof(H7AB)=FVAR(2)
 Sof(O11A)=Sof(H11E)=Sof(H11F)=1-FVAR(3)
 Sof(O11)=Sof(H11C)=Sof(H11D)=FVAR(3)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5) S1(0.35) F1(0.35) F2(0.35) F3(0.35)
 O5(0.35) O6(0.35) O7(0.35) C28(0.35) O5A(0.15) S1A(0.15) O6A(0.15) O7A(0.15)
 C28A(0.15) F1A(0.15) F2A(0.15) F3A(0.15)
7.a Riding coordinates:
 O4(H4A,H4B), O11(H11C,H11D), O11A(H11E,H11F)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7BC,H7BD), C7(H7AA,H7AB), C9(H9A,H9B), C11(H11A,H11B)
7.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C13A(H13A), C14A(H14A),
 C16A(H16A), C17A(H17A)
7.d Fitted hexagon refined as free rotating group:
 N1(C13,C14,C15,C16,C17), N1A(C13A,C14A,C15A,C16A,C17A)
7.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              88447
_shelx_hkl_checksum              40683
_olex2_submission_special_instructions 'No special instructions were received'