New strategy to construct single-ion magnets: a unique Dy@Zn6 cluster exhibiting slow magnetic relaxation
Gang Xiong; Xiang-Yang Qin; Peng-Fei Shi; Yin-Ling Hou; Jian-Zhong Cui; Bin Zhao; Chem.Commun. 50 (2014) 4255–; doi:10.1039/C3CC49342C

data_7112219
_publ_section_title
;
 New strategy to construct single-ion magnets: a unique Dy@Zn6 cluster
 exhibiting slow magnetic relaxation
;
_journal_name_full               Chem.Commun.
_journal_page_first              4255
_journal_paper_doi               10.1039/C3CC49342C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C12 H36 Er1 N9 O30 Zn6, 2(N1 O3), 9(O)'
_chemical_formula_sum            'C12 H54 Er N11 O45 Zn6'
_chemical_formula_weight         1632.15
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-11
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.4193(6)
_cell_length_b                   14.4193(6)
_cell_length_c                   15.0388(7)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    122.10(10)
_cell_measurement_theta_max      29.0754
_cell_measurement_theta_min      3.1271
_cell_volume                     2707.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      122.10(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
  1 omega   38.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  178.0000  -90.0000 51

  2 omega   -3.00   62.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   57.0000  120.0000 65
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0492101000
_diffrn_orient_matrix_UB_12      0.0164280000
_diffrn_orient_matrix_UB_13      0.0223080000
_diffrn_orient_matrix_UB_21      -0.0191031000
_diffrn_orient_matrix_UB_22      -0.0536188000
_diffrn_orient_matrix_UB_23      0.0135452000
_diffrn_orient_matrix_UB_31      0.0217173000
_diffrn_orient_matrix_UB_32      -0.0090943000
_diffrn_orient_matrix_UB_33      -0.0391614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5311
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0473P)^2^+4.0458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                1443
_reflns_number_total             1620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49342c2.cif
_cod_data_source_block           p121102a
_cod_database_code               7112219
_chemical_oxdiff_formula         C1Er1Zn1
_chemical_oxdiff_usercomment     xg-201210-17-2
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O10(0.33333)
3.a Rotating group:
 O6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D)
;