Influence of lattice water molecules on the magnetization dynamics of binuclear dysprosium(III) compounds: insights from magnetic and <i>ab initio</i> calculations.
Du, Jiyuan; Wei, Shilong; Jiang, Zhijie; Ke, Hongshan; Sun, Lin; Zhang, Yiquan; Chen, Sanping; Physical chemistry chemical physics : PCCP 25 (2023) 11717–11724; doi:10.1039/d2cp06074d

data_7246547
_publ_section_title
;
 Influence of lattice water molecules on the magnetization dynamics of
 binuclear dysprosium(III) compounds: insights from magnetic and <i>ab
 initio</i> calculations.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11717
_journal_page_last               11724
_journal_paper_doi               10.1039/d2cp06074d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C30 H34 Dy2 N12 O12'
_chemical_formula_sum            'C30 H34 Dy2 N12 O12'
_chemical_formula_weight         1079.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-14 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.017(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.302(2)
_cell_length_b                   14.387(3)
_cell_length_c                   11.454(2)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.32
_cell_volume                     1798.8(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9660
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.300
_diffrn_reflns_theta_min         2.256
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.202
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0391P)^2^+1.2954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2560
_reflns_number_total             3583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cp06074d2.cif
_cod_data_source_block           xb0498_0m
_cod_depositor_comments
'Adding full bibliography for 7246547--7246548.cif.'
_cod_database_code               7246547
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 C7-C3
 1.5 with sigma of 0.005
 C1-C0AA
 1.45 with sigma of 0.005
3.a Riding coordinates:
 O6(H6A,H6B), N6(H6C,H6D), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C32(H32)
;
_shelx_res_checksum              85786
_olex2_submission_special_instructions 'No special instructions were received'