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_7054677
_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 Gd N5 Ni O10, H2 O'
_chemical_formula_sum            'C29 H28 F12 Gd N5 Ni O11'
_chemical_formula_weight         1066.52
_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                 106.184(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.351(3)
_cell_length_b                   10.8682(15)
_cell_length_c                   19.911(3)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.58
_cell_volume                     3813.7(10)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0106
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_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            23999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.155
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.63
_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    1.858
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0591
_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^)+(0.07P)^2^+1.88P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5108
_reflns_number_total             8330
_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               7054677
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.627
_shelxl_version_number           2013-2
_shelx_res_checksum              33903