Tuning quantum tunnelling of magnetization through 3d–4f magnetic interactions: an alternative approach for manipulating single-molecule magnetism
Li, Jing; Wei, Rong-Min; Pu, Tian-Cheng; Cao, Fan; Yang, Li; Han, Yuan; Zhang, Yi-Quan; Zuo, Jing-Lin; Song, You; Inorganic Chemistry Frontiers 4 (2017) 114–; doi:10.1039/C6QI00407E

data_4349561
_publ_section_title
;
 Tuning quantum tunnelling of magnetization through 3d--4f magnetic
 interactions: an alternative approach for manipulating single-molecule
 magnetism
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              114
_journal_paper_doi               10.1039/C6QI00407E
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C78 H94 Co2 Dy2 N12 O24'
_chemical_formula_sum            'C78 H94 Co2 Dy2 N12 O24'
_chemical_formula_weight         2026.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.589(2)
_cell_angle_beta                 94.010(2)
_cell_angle_gamma                98.338(3)
_cell_formula_units_Z            1
_cell_length_a                   11.8868(11)
_cell_length_b                   11.8963(11)
_cell_length_c                   14.6976(13)
_cell_measurement_reflns_used    1963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.61
_cell_volume                     2050.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7136
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5578
_reflns_number_total             7136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00407e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349561