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_7017507
_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            'C34 H51 Cl2 Gd2 N6 Ni2 O28.5'
_chemical_formula_weight         1502.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.530(2)
_cell_angle_beta                 74.001(2)
_cell_angle_gamma                77.048(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5287(8)
_cell_length_b                   13.6315(8)
_cell_length_c                   14.4829(8)
_cell_measurement_reflns_used    13714
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.13
_cell_volume                     2501.6(3)
_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 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18477
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.6354
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.378
_refine_diff_density_min         -2.850
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10774
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+9.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                7328
_reflns_number_total             10774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10869g.txt
_cod_data_source_block           NiGd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C34 H51 Cl2 Gd2 N6 Ni2 O28.50'
_cod_database_code               7017507