Utilizing 3d-4f magnetic interaction to slow the magnetic relaxation of heterometallic complexes.
Li, Xiao-Lei; Min, Fan-Yong; Wang, Chao; Lin, Shuang-Yan; Liu, Zhiliang; Tang, Jinkui; Inorganic chemistry 54 (2015) 4337–4344; doi:10.1021/acs.inorgchem.5b00019

data_4343234
_publ_section_title
;
 Utilizing 3d-4f magnetic interaction to slow the magnetic relaxation of
 heterometallic complexes.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4337
_journal_page_last               4344
_journal_paper_doi               10.1021/acs.inorgchem.5b00019
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C70 H52 Dy2 Ni O20'
_chemical_formula_weight         1596.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.812(2)
_cell_length_b                   10.9693(16)
_cell_length_c                   20.281(3)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.50
_cell_volume                     3111.0(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15490
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.34
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3870
_reflns_number_total             4649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00019_si_002.cif
_cod_data_source_block           Dy2Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C140 H104 Dy4 Ni2 O40'
_cod_original_formula_weight         3193.61
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4343234