Regulation of magnetic relaxation behavior by replacing 3d transition metal ions in [M<sub>2</sub>Dy<sub>2</sub>] complexes containing two different organic chelating ligands.
Wang, Hui-Sheng; Yin, Cheng-Ling; Hu, Zhao-Bo; Chen, Yong; Pan, Zhi-Quan; Song, You; Zhang, Yi-Quan; Zhang, Zai-Chao; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10011–10022; doi:10.1039/c9dt00774a

data_7700062
_publ_section_title
;
 Regulation of magnetic relaxation behavior by replacing 3d transition
 metal ions in [M<sub>2</sub>Dy<sub>2</sub>] complexes containing two
 different organic chelating ligands.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10011
_journal_page_last               10022
_journal_paper_doi               10.1039/c9dt00774a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C52 H72 Cl2 Dy2 Fe2 N8 O14, 2(N O3), 4(C2 H3 N)'
_chemical_formula_sum            'C60 H84 Cl2 Dy2 Fe2 N14 O20'
_chemical_formula_weight         1829.01
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-06 deposited with the CCDC.    2019-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.418(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4988(7)
_cell_length_b                   9.7823(6)
_cell_length_c                   30.8793(19)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.1586
_cell_measurement_theta_min      2.8768
_cell_volume                     3463.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34607
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.848
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.037
_refine_diff_density_min         -5.801
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0912
_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^)+(0.0136P)^2^+157.2885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4799
_reflns_number_total             6074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00774a2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 7700062--7700065.cif.'
_cod_database_code               7700062
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90124
_shelx_fab_checksum              6929