Synthesis, structures and magnetism of a series of dinuclear and one-dimensional Ni–Ln complexes: single-molecule magnetic behavior in one-dimensional nitrate-bridged Dy analogue
Yao, Min-Xia; Lu, Xing-Yun; Zhu, Zhao-Xia; Deng, Xiao-Wei; Jing, Su; New J. Chem. 39 (2015) 8356–; doi:10.1039/C5NJ01708D

data_7055057
_publ_section_title
;
 Synthesis, structures and magnetism of a series of dinuclear and
 one-dimensional Ni--Ln complexes: single-molecule magnetic behavior in
 one-dimensional nitrate-bridged Dy analogue
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8356
_journal_paper_doi               10.1039/C5NJ01708D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C23 H32 Dy N5 Ni O17'
_chemical_formula_weight         871.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;
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_cell_angle_beta                 86.592(3)
_cell_angle_gamma                68.157(2)
_cell_formula_units_Z            2
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_cell_length_b                   12.042(2)
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_cell_measurement_theta_min      2.46
_cell_volume                     1622.6(5)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12929
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  0.662
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
_exptl_crystal_F_000             870
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_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6278
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0882P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5635
_reflns_number_total             6278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01708d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055053--7055057.cif.'
_cod_database_code               7055057
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.683
_shelxl_version_number           2013-2
_shelx_res_checksum              51385