{Dy(α-fur)3}n: from double relaxation single-ion magnet behavior to 3D ordering.
Bartolomé, Elena; Bartolomé, Juan; Melnic, Silvia; Prodius, Denis; Shova, Sergiu; Arauzo, Ana; Luzón, Javier; Luis, Fernando; Turta, Constantin; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10153–10171; doi:10.1039/c3dt51080h

data_7030079
_publ_section_title
;
 {Dy(\a-fur)3}n: from double relaxation single-ion magnet behavior to 3D
 ordering.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10153
_journal_page_last               10171
_journal_paper_doi               10.1039/c3dt51080h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C15 H15 Dy O12'
_chemical_formula_sum            'C15 H15 Dy O12'
_chemical_formula_weight         549.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-05
_audit_creation_method
;
Olex2 1.2
(compiled Dec 5 2012 16:20:19, GUI svn.r4385)
;
_audit_update_record
;
2013-02-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.050(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1161(4)
_cell_length_b                   15.9756(3)
_cell_length_c                   10.1949(2)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9004
_cell_measurement_theta_min      2.9844
_cell_volume                     3546.77(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega 4.00 51.00 1.0000 6.2000
omega____ theta____ kappa____ phi______ frames
- -21.4039 77.0000 0.0000 47

2 omega -104.00 -32.00 1.0000 6.2000
omega____ theta____ kappa____ phi______ frames
- -21.4039 179.0000 -120.0000 72

3 omega -94.00 11.00 1.0000 6.2000
omega____ theta____ kappa____ phi______ frames
- -21.4039 -77.0000 150.0000 105
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0172492000
_diffrn_orient_matrix_UB_12      0.0335991000
_diffrn_orient_matrix_UB_13      0.0208431000
_diffrn_orient_matrix_UB_21      -0.0182976000
_diffrn_orient_matrix_UB_22      0.0290228000
_diffrn_orient_matrix_UB_23      -0.0242827000
_diffrn_orient_matrix_UB_31      -0.0660220000
_diffrn_orient_matrix_UB_32      0.0007350000
_diffrn_orient_matrix_UB_33      0.0060798000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6694
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0193P)^2^+8.6309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                2986
_reflns_number_total             3475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51080h.cif
_cod_data_source_block           dy_lm
_cod_database_code               7030079
_chemical_oxdiff_formula         'C24 H24 O6 Dy2'
_chemical_oxdiff_usercomment     '293 K, shova, transparent,'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
H14 of C14, H15 of C15, H13 of C13, {H2WA,H1WA} of O2W, H14X of C14X, {H7XA,
H7XB} of O7X, H13X of C13X, H15X of C15X, H10 of C10, H3 of C3, H9 of C9, H4
of C4, H8 of C8, {H7A,H7B} of O7, {H2WB,H1WB} of O1W, H5 of C5
2. Restrained distances
O5-C6 ~ O4-C6 ~ O7-C11 ~ O8-C11 ~ O2-C1 ~ O1-C1 ~ O8X-C11X ~ O7X-C11X
with sigma of 0.02
3. Others
Fixed Sof: O8(0.5) O9(0.5) C12(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5)
C13(0.5) H13(0.5) H7A(0.5) H7B(0.5) C11(0.5) O9X(0.5) C12X(0.5) C15X(0.5)
H15X(0.5) C13X(0.5) H13X(0.5) C11X(0.5) H7XA(0.5) H7XB(0.5) O8X(0.5) C14X(0.5)
H14X(0.5)
4.a Riding coordinates:
O2W(H2WA,H1WA), O1W(H2WB,H1WB), O7(H7A,H7B), O7X(H7XA,H7XB)
4.b Aromatic/amide H refined with riding coordinates:
C14(H14), C15(H15), C13(H13), C5(H5), C8(H8), C4(H4), C9(H9), C3(H3),
C10(H10), C15X(H15X), C13X(H13X), C14X(H14X)
;