Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Investigation of a New Series of Ni<sup>II</sup>-Ln<sup>III</sup>-W<sup>V</sup> Heterotrimetallics: Understanding the SMM Behavior of Mixed Polynuclear Complexes.
Vieru, Veacheslav; Pasatoiu, Traian D.; Ungur, Liviu; Suturina, Elizaveta; Madalan, Augustin M.; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius; Chibotaru, Liviu F.; Inorganic chemistry 55 (2016) 12158–12171; doi:10.1021/acs.inorgchem.6b01669

data_4348808
_publ_section_title
;
 Synthesis, Crystal Structures, Magnetic Properties, and Theoretical
 Investigation of a New Series of
 Ni<sup>II</sup>-Ln<sup>III</sup>-W<sup>V</sup> Heterotrimetallics:
 Understanding the SMM Behavior of Mixed Polynuclear Complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12158
_journal_page_last               12171
_journal_paper_doi               10.1021/acs.inorgchem.6b01669
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C27 H30 Gd1 N10 Ni1 O9 W1, H2 O'
_chemical_formula_sum            'C27 H32 Gd N10 Ni O10 W'
_chemical_formula_weight         1056.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.553(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9103(3)
_cell_length_b                   13.9215(5)
_cell_length_c                   27.2730(10)
_cell_measurement_reflns_used    13133
_cell_measurement_temperature    180
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3376.6(2)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31324
_diffrn_reflns_theta_full        28.635
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_min         2.679
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.961
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.00
_refine_diff_density_min         -2.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0005720
_refine_ls_shift/su_mean         0.0000271
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1360
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0545
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                4341
_reflns_number_total             8942
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0449
_oxford_reflns_number_all        9054
_oxford_reflns_threshold_expression_ref I>1.7\s(I)
_cod_data_source_file            ic6b01669_si_004.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C27 H32 Gd1 N10 Ni1 O10 W1'
_cod_database_code               4348808