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_7036592
_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_sum            'C30 H50 Dy2 N8 Ni2 O28'
_chemical_formula_weight         1413.20
_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
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.089(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5441(4)
_cell_length_b                   10.2056(4)
_cell_length_c                   21.1065(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2431.51(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 21-10-2014 CrysAlis171 .NET)
(compiled Oct 21 2014,09:10:08)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 21-10-2014 CrysAlis171 .NET)
(compiled Oct 21 2014,09:10:08)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 21-10-2014 CrysAlis171 .NET)
(compiled Oct 21 2014,09:10:08)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'area detector'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22115
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 21-10-2014 CrysAlis171 .NET)
(compiled Oct 21 2014,08:36:22)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+7.5887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                3131
_reflns_number_total             4268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03368c2.cif
_cod_data_source_block           l1-dy2ni2
_cod_depositor_comments
'Adding full bibliography for 7036592--7036595.cif.'
_cod_original_cell_volume        2431.50(16)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7036592