Single molecule magnet feature in luminescent lanthanide coordination polymers with heptacoordinate Dy/Yb(III) ions as nodes
Dong, Xiang Tao; Yu, Meng-Qing; Peng, Yong-Bo; Zhou, Guoxing; Peng, Guo; Ren, Xiaoming; Dalton Transactions  (2023) –; doi:10.1039/D3DT02106H

data_7713734
_publ_section_title
;
 Single molecule magnet feature in luminescent lanthanide coordination
 polymers with heptacoordinate Dy/Yb(III) ions as nodes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02106H
_journal_year                    2023
_chemical_formula_moiety         'C31 H23 Dy N2 O9'
_chemical_formula_sum            'C31 H23 Dy N2 O9'
_chemical_formula_weight         730.01
_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     direct
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.689(2)
_cell_angle_beta                 101.600(2)
_cell_angle_gamma                95.591(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2589(9)
_cell_length_b                   12.0063(12)
_cell_length_c                   13.9780(15)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    196
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.39
_cell_volume                     1344.0(2)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      196
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.977
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9147
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.713
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     1087
_refine_ls_restrained_S_all      Infinity
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5103
_reflns_number_total             6037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02106h2.cif
_cod_data_source_block           3
_cod_database_code               7713734
_shelx_shelxl_version_number     2014/7
_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 O(H,H) groups
2. Restrained distances
 H19-C19
 0.8 with sigma of 0
 H17B-C17
 0.8 with sigma of 0.02
 C19-H19
 0.8 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
5.a Rotating group:
 O7(H7A,H7B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31)
;
_shelx_res_checksum              63746
_olex2_submission_special_instructions 'No special instructions were received'