Family of dumbbell Ni4Ln2 (Ln = Pr, Sm, Eu, Gd, Tb, Ho, Er) complexes: syntheses, structures, luminescent and magnetic properties.
Liu, Baolin; Liu, Qingxia; Xiao, Hongping; Zhang, Wu; Tao, Ruojie; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5047–5055; doi:10.1039/c3dt32935f

data_7023853
_publ_section_title
;
 Family of dumbbell Ni4Ln2 (Ln = Pr, Sm, Eu, Gd, Tb, Ho, Er) complexes:
 syntheses, structures, luminescent and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5047
_journal_page_last               5055
_journal_paper_doi               10.1039/c3dt32935f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C60 H58 N8 Ni4 O24 Sm2), 17(H2 O)'
_chemical_formula_sum            'C120 H150 N16 Ni8 O65 Sm4'
_chemical_formula_weight         3927.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.7048(6)
_cell_length_b                   18.1777(9)
_cell_length_c                   15.5866(8)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.22
_cell_volume                     3545.1(3)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2005)'
_computing_data_reduction        'SAINT(Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4817
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32935f.txt
_cod_data_source_block           1314
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7023853