Comparison of the Magnetic Anisotropy and Spin Relaxation Phenomenon of Dinuclear Terbium(III) Phthalocyaninato Single-Molecule Magnets Using the Geometric Spin Arrangement.
Morita, Takaumi; Damjanović, Marko; Katoh, Keiichi; Kitagawa, Yasutaka; Yasuda, Nobuhiro; Lan, Yanhua; Wernsdorfer, Wolfgang; Breedlove, Brian K.; Enders, Markus; Yamashita, Masahiro; Journal of the American Chemical Society 140 (2018) 2995–3007; doi:10.1021/jacs.7b12667

data_4131906
_publ_section_title
;
 Comparison of the Magnetic Anisotropy and Spin Relaxation Phenomenon of
 Dinuclear Terbium(III) Phthalocyaninato Single-Molecule Magnets Using the
 Geometric Spin Arrangement.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2995
_journal_page_last               3007
_journal_paper_doi               10.1021/jacs.7b12667
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C234 H282 N32 O28 Tb2, 5.652(C H Cl3), 10.376(C H4 O)'
_chemical_formula_sum            'C250.03 H329.15 Cl16.96 N32 O38.38 Tb2'
_chemical_formula_weight         5316.10
_chemical_melting_point          ?
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                64.5031(12)
_cell_angle_beta                 88.2550(14)
_cell_angle_gamma                75.2468(12)
_cell_formula_units_Z            1
_cell_length_a                   17.3755(7)
_cell_length_b                   19.9053(7)
_cell_length_c                   22.8678(9)
_cell_measurement_reflns_used    91870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.078
_cell_measurement_theta_min      1.338
_cell_volume                     6875.1(5)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.78132
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.956
_diffrn_reflns_theta_max         28.078
_diffrn_reflns_theta_min         1.338
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2779
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.963
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1481
_refine_ls_number_reflns         25143
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.1202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1690P)^2^+38.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17695
_reflns_number_total             25143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12667_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4131906
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              48503
_shelx_hkl_checksum              9932