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_7719669
_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 H54 Dy N6 O6, 3(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C57 H58 Dy F9 N6 O17 S3'
_chemical_formula_weight         1528.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-29
_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                74.195(2)
_cell_angle_beta                 73.041(2)
_cell_angle_gamma                77.071(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1389(11)
_cell_length_b                   13.1621(14)
_cell_length_c                   14.2513(15)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    196
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.47
_cell_volume                     1728.7(3)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      196
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9556
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.532
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2014)
_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    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             773
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0583
_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^)+(0.1435P)^2^+5.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5752
_reflns_number_total             5949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02266e2.cif
_cod_data_source_block           2-TTPDyF3
_cod_depositor_comments
'Adding full bibliography for 7719667--7719669.cif.'
_cod_database_code               7719669
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C29-F5 = C29-F4 = C29-F6
 1.33 with sigma of 0.02
 C29-S2
 1.82 with sigma of 0.02
 S2-O8 = S2-O9 = S2-O7
 1.44 with sigma of 0.02
 O8-S2
 1.38 with sigma of 0.02
 O8_$1-O8
 3 with sigma of 0.02
 H9A-H10A
 2.45 with sigma of 0.01
 C29-O8
 2.58 with sigma of 0.04
 C29-O9
 2.56 with sigma of 0.04
 C29-O7
 2.57 with sigma of 0.04
 C29-F5 \\sim C29-F4 \\sim C29-F6
 with sigma of 0.02
 F5-F4 \\sim F4-F6 \\sim F6-F5
 with sigma of 0.04
 S2-F5 \\sim S2-F4 \\sim S2-F6
 with sigma of 0.04
 S2-O8 \\sim S2-O9 \\sim S2-O7
 with sigma of 0.02
 O8-O9 \\sim O9-O7 \\sim O8-O7
 with sigma of 0.04
 C29-O8 \\sim C29-O9 \\sim C29-O7
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S2 \\sim F4 \\sim F5 \\sim F6 \\sim O7 \\sim O8 \\sim O9 \\sim C29: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(S2) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(O9) \\sim
Ueq, Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(F5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S2, F4, F5, F6, O7, O8, O9, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S2(0.5) F4(0.5) F5(0.5) F6(0.5) O7(0.5) O8(0.5) O9(0.5) C29(0.5)
6.a Free rotating group:
 O10(H10D,H10E)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
6.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)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              12161
_shelx_hkl_checksum              95691
_olex2_submission_special_instructions 'No special instructions were received'