Synthesis, structures and magnetism of heterodinuclear Ni‒Ln complexes: field-induced single-molecule magnet behavior in the dysprosium analogue
Lu, Xing-Yun; Liu, Yu-Qing; Deng, Xiao-Wei; Zhu, Zhao-Xia; Yao, Min-Xia; Jing, Su; New J. Chem. 39 (2015) 3467–; doi:10.1039/C4NJ02162B

data_7054678
_publ_section_title
;
 Synthesis, structures and magnetism of heterodinuclear Ni--Ln complexes:
 field-induced single-molecule magnet behavior in the dysprosium analogue
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3467
_journal_paper_doi               10.1039/C4NJ02162B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C29 H26 F12 N5 Ni O10 Tb, H2 O'
_chemical_formula_sum            'C29 H28 F12 N5 Ni O11 Tb'
_chemical_formula_weight         1068.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-02 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.038(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8821(14)
_cell_length_b                   10.8892(11)
_cell_length_c                   20.0534(18)
_cell_measurement_reflns_used    6357
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.31
_cell_volume                     3752.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0100
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23618
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8159
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.88P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5208
_reflns_number_total             8159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj02162b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7054676--7054678.cif.'
_cod_database_code               7054678
_shelx_estimated_absorpt_t_min   0.542
_shelx_estimated_absorpt_t_max   0.610
_shelxl_version_number           2013-2
_shelx_res_checksum              22582