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_7719667
_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_absolute_configuration ad
_chemical_formula_moiety         'C54 H56 Dy N6 O7, 3(Cl), C3 H6 O, 7(H2 O)'
_chemical_formula_sum            'C57 H76 Cl3 Dy N6 O15'
_chemical_formula_weight         1354.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.7110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3586(3)
_cell_length_b                   13.8397(3)
_cell_length_c                   15.6337(4)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.84
_cell_volume                     3106.47(12)
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40714
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.606
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.400
_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 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    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12580
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0334P)^2^+3.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                11487
_reflns_number_total             12580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02266e2.cif
_cod_data_source_block           1-TTPDyCl3
_cod_depositor_comments
'Adding full bibliography for 7719667--7719669.cif.'
_cod_database_code               7719667
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.978(9)
 0.022(9)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O7(H7A,H7B), O9(H9C,H9D), O10(H10D,H10E), O12(H12D,H12E)
4.b Free rotating group:
 O11(H11C,H11D), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B)
4.c Secondary CH2 refined with riding coordinates:
 C7(H7C,H7D), C9(H9A,H9B), C11(H11A,H11B), C34(H34A,H34B), C36(H36A,H36B),
 C38(H38A,H38B)
4.d 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), C40(H40), C41(H41), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
 C53(H53), C54(H54)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C)
;
_shelx_res_checksum              77135
_shelx_hkl_checksum              83549
_olex2_submission_special_instructions 'No special instructions were received'