Experimental and theoretical investigations of four 3d-4f butterfly single-molecule magnets.
Zou, Hua-Hong; Sheng, Liang-Bing; Liang, Fu-Pei; Chen, Zi-Lu; Zhang, Yi-Quan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18544–18552; doi:10.1039/c5dt03368c

data_7036593
_publ_section_title
;
 Experimental and theoretical investigations of four 3d-4f butterfly
 single-molecule magnets.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18544
_journal_page_last               18552
_journal_paper_doi               10.1039/c5dt03368c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H38 N8 Ni2 O22 Tb2, 2(C2 N)'
_chemical_formula_sum            'C32 H38 N10 Ni2 O22 Tb2'
_chemical_formula_weight         1349.98
_chemical_name_systematic
;
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-19
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;
  Olex2 1.2-ac2
  (compiled 2014.10.19 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                72.702(3)
_cell_angle_beta                 85.036(4)
_cell_angle_gamma                83.513(4)
_cell_formula_units_Z            1
_cell_length_a                   8.7774(19)
_cell_length_b                   11.403(3)
_cell_length_c                   12.193(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1155.9(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 19-10-2014 CrysAlis171 .NET)
(compiled Oct 19 2014,12:18:55)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 19-10-2014 CrysAlis171 .NET)
(compiled Oct 19 2014,12:18:55)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 19-10-2014 CrysAlis171 .NET)
(compiled Oct 19 2014,12:18:55)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10032
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  0.5393
_exptl_absorpt_correction_T_min  0.4797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 19-10-2014 CrysAlis171 .NET)
(compiled Oct 19 2014,12:18:06)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.6400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                4088
_reflns_number_total             4670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03368c2.cif
_cod_data_source_block           1016
_cod_depositor_comments
'Adding full bibliography for 7036592--7036595.cif.'
_cod_original_cell_volume        1155.9(4)
_cod_database_code               7036593