Fine-Tuning Ligand to Modulate the Magnetic Anisotropy in a Carboxylate-Bridged Dy2 Single-Molecule Magnet System.
Wang, Yu-Ling; Han, Chang-Bao; Zhang, Yi-Quan; Liu, Qing-Yan; Liu, Cai-Ming; Yin, Shun-Gao; Inorganic chemistry 55 (2016) 5578–5584; doi:10.1021/acs.inorgchem.6b00653

data_4347819
_publ_section_title
;
 Fine-Tuning Ligand to Modulate the Magnetic Anisotropy in a
 Carboxylate-Bridged Dy2 Single-Molecule Magnet System.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5578
_journal_page_last               5584
_journal_paper_doi               10.1021/acs.inorgchem.6b00653
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C114 H70 Dy2 N4 O12'
_chemical_formula_weight         2012.74
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                110.723(4)
_cell_angle_beta                 102.983(4)
_cell_angle_gamma                106.928(4)
_cell_formula_units_Z            1
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_cell_length_b                   13.3389(6)
_cell_length_c                   15.0003(6)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0010
_cell_measurement_theta_min      3.6590
_cell_volume                     2084.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18605
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_min         3.353
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       plate
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0011P)^2^+0.0012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7783
_reflns_number_total             9631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00653_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        2083.99(17)
_cod_database_code               4347819
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              11920
_shelx_hkl_checksum              43825