Heterometallic cubane-like {M(2)Ln(2)} (M = Ni, Zn; Ln =, Gd, Dy) and {Ni(2)Y(2)} aggregates. Synthesis, structures and magnetic properties.
Meng, Zhao-Sha; Guo, Fu-Sheng; Liu, Jun-Liang; Leng, Ji-Dong; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2320–2329; doi:10.1039/c1dt10869g

data_7017510
_publ_section_title
;
 Heterometallic cubane-like {M(2)Ln(2)} (M = Ni, Zn; Ln =, Gd, Dy) and
 {Ni(2)Y(2)} aggregates. Synthesis, structures and magnetic properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2320
_journal_page_last               2329
_journal_paper_doi               10.1039/c1dt10869g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C40 H58 Cl Dy2 N6 Ni2 O24.5'
_chemical_formula_weight         1492.79
_chemical_name_systematic
;
?
;
_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                 99.5860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3535(7)
_cell_length_b                   22.2211(11)
_cell_length_c                   17.3358(9)
_cell_measurement_reflns_used    21907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      6.01
_cell_volume                     5452.1(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Rigaku R-AXIS SPIDER Image Plate diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37420
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.3185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+6.6665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                10517
_reflns_number_total             11772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10869g.txt
_cod_data_source_block           NiDy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C40 H58 Cl Dy2 N6 Ni2 O24.50'
_cod_database_code               7017510