# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1992422'
loop_
_audit_author_name
_audit_author_address
'Larry Falvello'
;University of Zaragoza
Spain
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;

#
# Title:
# Field induced slow magnetic relaxation in a zig-zag chain-like Dy(III) 
# complex with the ligand o-phenylenedioxydiacetato
# Authors: Juraj \<Cern\'ak,* Katar\'i\^A?na Har\<carov\'a, 
#          Larry R. Falvello, \<Lubor Dlh\'a\<n and Roman Bo\<ca 
#
# Internal code: Estr. 1115
# 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H12 Dy N O11, H2 O'
_chemical_formula_sum            'C10 H14 Dy N O12'
_chemical_formula_weight         502.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.53519(15)
_cell_length_b                   11.48172(11)
_cell_length_c                   8.90846(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.0238(9)
_cell_angle_gamma                90
_cell_volume                     1468.32(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    36176
_cell_measurement_theta_min      3.8000
_cell_measurement_theta_max      31.2060

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    5.158
_shelx_estimated_absorpt_T_min   0.387
_shelx_estimated_absorpt_T_max   0.677

_exptl_absorpt_correction_T_min  0.67447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            46504
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2875
_reflns_number_gt                2718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
;
 SIR92: A. Altomare, G. Cascarano, C. Giacovazzo, A. Guagliardi, 
 M. C. Burla, G. Polidori and M. Camalli, J. Appl. Cryst., 1994, 27, 435.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond: Brandenburg and H. Putz, 2008. Crystal Impact Diamond, 
 Crystal and Molecular Structure Visualization, GbR, Postfach 1251, 
 D-53002 Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+2.0092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2875
_refine_ls_number_parameters     235
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0440
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.18788(2) 0.06233(2) 0.28797(2) 0.00998(6) Uani 1 1 d . . . . .
O1 O 0.08675(13) -0.07867(15) 0.1651(2) 0.0139(4) Uani 1 1 d . . . . .
O2 O 0.07558(13) -0.24043(16) 0.0239(2) 0.0189(4) Uani 1 1 d . . . . .
O3 O 0.24125(12) -0.14098(15) 0.33006(19) 0.0129(4) Uani 1 1 d . . . . .
O4 O 0.31424(13) 0.02930(16) 0.4971(2) 0.0137(4) Uani 1 1 d . . . . .
O5 O 0.19343(12) 0.19721(15) 0.48537(19) 0.0133(4) Uani 1 1 d . . . . .
O6 O 0.25906(13) 0.27136(16) 0.7095(2) 0.0162(4) Uani 1 1 d . . . . .
O7 O 0.22483(13) 0.02002(17) 0.0299(2) 0.0182(4) Uani 1 1 d . . . . .
O8 O 0.34770(14) 0.02180(17) 0.2004(2) 0.0180(4) Uani 1 1 d . . . . .
O9 O 0.36203(15) 0.03972(18) -0.0375(2) 0.0222(4) Uani 1 1 d . . . . .
O10 O 0.05961(13) 0.17836(17) 0.2057(2) 0.0172(4) Uani 1 1 d D . . . .
H110 H 0.0220(19) 0.181(3) 0.125(2) 0.026 Uiso 1 1 d D U . . .
H210 H 0.078(2) 0.2469(13) 0.226(3) 0.026 Uiso 1 1 d D U . . .
O11 O 0.10772(14) -0.01856(17) 0.4800(2) 0.0170(4) Uani 1 1 d D . . . .
H111 H 0.095(2) -0.0881(11) 0.493(3) 0.026 Uiso 1 1 d D U . . .
H211 H 0.097(2) 0.017(2) 0.557(2) 0.026 Uiso 1 1 d D U . . .
O12 O 0.09438(14) 0.41548(18) 0.2637(2) 0.0183(4) Uani 1 1 d D . . . .
H112 H 0.0457(13) 0.430(3) 0.299(3) 0.027 Uiso 1 1 d D U . . .
H212 H 0.1371(15) 0.427(3) 0.337(3) 0.027 Uiso 1 1 d D U . . .
N1 N 0.31380(16) 0.02746(19) 0.0621(2) 0.0139(4) Uani 1 1 d . . . . .
C1 C 0.11366(18) -0.1782(2) 0.1295(3) 0.0133(5) Uani 1 1 d . . . . .
C2 C 0.20077(19) -0.2290(2) 0.2250(3) 0.0159(5) Uani 1 1 d . . . . .
H2A H 0.184232 -0.298311 0.281133 0.019 Uiso 1 1 calc R U . . .
H2B H 0.245941 -0.252915 0.158426 0.019 Uiso 1 1 calc R U . . .
C3 C 0.32533(17) -0.1656(2) 0.4207(3) 0.0116(5) Uani 1 1 d . . . . .
C4 C 0.37007(19) -0.2715(2) 0.4248(3) 0.0167(5) Uani 1 1 d . . . . .
H4 H 0.343794 -0.333915 0.362326 0.020 Uiso 1 1 calc R U . . .
C5 C 0.45479(19) -0.2861(2) 0.5222(3) 0.0183(6) Uani 1 1 d . . . . .
H5 H 0.486036 -0.358974 0.525997 0.022 Uiso 1 1 calc R U . . .
C6 C 0.49317(18) -0.1954(2) 0.6126(3) 0.0176(5) Uani 1 1 d . . . . .
H6 H 0.551043 -0.205985 0.677273 0.021 Uiso 1 1 calc R U . . .
C7 C 0.44759(19) -0.0884(2) 0.6096(3) 0.0147(5) Uani 1 1 d . . . . .
H7 H 0.473417 -0.026428 0.673253 0.018 Uiso 1 1 calc R U . . .
C8 C 0.36440(19) -0.0738(2) 0.5128(3) 0.0120(5) Uani 1 1 d . . . . .
C9 C 0.33329(19) 0.1132(2) 0.6184(3) 0.0160(5) Uani 1 1 d . . . . .
H9A H 0.393192 0.152925 0.613415 0.019 Uiso 1 1 calc R U . . .
H9B H 0.337960 0.073476 0.717902 0.019 Uiso 1 1 calc R U . . .
C10 C 0.25501(18) 0.2011(2) 0.6015(3) 0.0133(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O10 2.3150(18) . ?
Dy1 O6 2.3308(18) 4_565 ?
Dy1 O5 2.3350(17) . ?
Dy1 O1 2.3398(18) . ?
Dy1 O11 2.4024(18) . ?
Dy1 O4 2.4321(17) . ?
Dy1 O3 2.4699(17) . ?
Dy1 O7 2.4898(19) . ?
Dy1 O8 2.606(2) . ?
O1 C1 1.265(3) . ?
O2 C1 1.240(3) . ?
O3 C3 1.384(3) . ?
O3 C2 1.439(3) . ?
O4 C8 1.386(3) . ?
O4 C9 1.441(3) . ?
O5 C10 1.258(3) . ?
O6 C10 1.250(3) . ?
O7 N1 1.283(3) . ?
O8 N1 1.254(3) . ?
O9 N1 1.222(3) . ?
O10 H110 0.834(10) . ?
O10 H210 0.839(10) . ?
O11 H111 0.832(10) . ?
O11 H211 0.832(10) . ?
O12 H112 0.835(10) . ?
O12 H212 0.837(10) . ?
C1 C2 1.526(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.377(4) . ?
C3 C8 1.400(4) . ?
C4 C5 1.401(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C9 C10 1.511(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Dy1 O6 78.87(7) . 4_565 ?
O10 Dy1 O5 77.74(6) . . ?
O6 Dy1 O5 73.62(6) 4_565 . ?
O10 Dy1 O1 80.47(7) . . ?
O6 Dy1 O1 134.63(6) 4_565 . ?
O5 Dy1 O1 139.12(6) . . ?
O10 Dy1 O11 89.50(7) . . ?
O6 Dy1 O11 144.89(6) 4_565 . ?
O5 Dy1 O11 71.55(6) . . ?
O1 Dy1 O11 74.11(6) . . ?
O10 Dy1 O4 143.72(6) . . ?
O6 Dy1 O4 92.30(6) 4_565 . ?
O5 Dy1 O4 66.03(6) . . ?
O1 Dy1 O4 126.43(6) . . ?
O11 Dy1 O4 77.68(6) . . ?
O10 Dy1 O3 144.11(6) . . ?
O6 Dy1 O3 132.55(6) 4_565 . ?
O5 Dy1 O3 122.65(6) . . ?
O1 Dy1 O3 64.94(6) . . ?
O11 Dy1 O3 72.69(6) . . ?
O4 Dy1 O3 63.57(6) . . ?
O10 Dy1 O7 95.73(7) . . ?
O6 Dy1 O7 73.30(6) 4_565 . ?
O5 Dy1 O7 146.92(6) . . ?
O1 Dy1 O7 69.14(6) . . ?
O11 Dy1 O7 141.36(6) . . ?
O4 Dy1 O7 115.51(6) . . ?
O3 Dy1 O7 81.24(6) . . ?
O10 Dy1 O8 136.02(6) . . ?
O6 Dy1 O8 66.29(6) 4_565 . ?
O5 Dy1 O8 114.64(6) . . ?
O1 Dy1 O8 105.10(6) . . ?
O11 Dy1 O8 134.34(6) . . ?
O4 Dy1 O8 66.42(6) . . ?
O3 Dy1 O8 66.62(6) . . ?
O7 Dy1 O8 49.98(6) . . ?
C1 O1 Dy1 123.12(16) . . ?
C3 O3 C2 118.03(19) . . ?
C3 O3 Dy1 120.59(14) . . ?
C2 O3 Dy1 118.56(14) . . ?
C8 O4 C9 117.32(19) . . ?
C8 O4 Dy1 122.19(15) . . ?
C9 O4 Dy1 120.21(14) . . ?
C10 O5 Dy1 125.35(16) . . ?
C10 O6 Dy1 142.20(17) . 4_566 ?
N1 O7 Dy1 97.81(13) . . ?
N1 O8 Dy1 93.06(15) . . ?
Dy1 O10 H110 133(2) . . ?
Dy1 O10 H210 105(2) . . ?
H110 O10 H210 107(2) . . ?
Dy1 O11 H111 128(2) . . ?
Dy1 O11 H211 125(2) . . ?
H111 O11 H211 106(2) . . ?
H112 O12 H212 104(2) . . ?
O9 N1 O8 122.5(2) . . ?
O9 N1 O7 121.2(2) . . ?
O8 N1 O7 116.3(2) . . ?
O2 C1 O1 126.3(2) . . ?
O2 C1 C2 115.8(2) . . ?
O1 C1 C2 117.9(2) . . ?
O3 C2 C1 108.3(2) . . ?
O3 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 O3 124.5(2) . . ?
C4 C3 C8 120.2(2) . . ?
O3 C3 C8 115.4(2) . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 O4 124.2(2) . . ?
C7 C8 C3 120.7(2) . . ?
O4 C8 C3 115.1(2) . . ?
O4 C9 C10 108.6(2) . . ?
O4 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O4 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O6 C10 O5 126.7(2) . . ?
O6 C10 C9 114.2(2) . . ?
O5 C10 C9 119.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O8 N1 O9 163.6(2) . . . . ?
Dy1 O8 N1 O7 -16.2(2) . . . . ?
Dy1 O7 N1 O9 -162.7(2) . . . . ?
Dy1 O7 N1 O8 17.1(2) . . . . ?
Dy1 O1 C1 O2 -153.2(2) . . . . ?
Dy1 O1 C1 C2 27.4(3) . . . . ?
C3 O3 C2 C1 -175.3(2) . . . . ?
Dy1 O3 C2 C1 -14.1(3) . . . . ?
O2 C1 C2 O3 173.7(2) . . . . ?
O1 C1 C2 O3 -6.8(3) . . . . ?
C2 O3 C3 C4 -4.6(4) . . . . ?
Dy1 O3 C3 C4 -165.3(2) . . . . ?
C2 O3 C3 C8 175.7(2) . . . . ?
Dy1 O3 C3 C8 15.0(3) . . . . ?
O3 C3 C4 C5 -179.6(2) . . . . ?
C8 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C6 C7 C8 O4 -178.2(2) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C9 O4 C8 C7 -19.8(4) . . . . ?
Dy1 O4 C8 C7 166.27(19) . . . . ?
C9 O4 C8 C3 160.9(2) . . . . ?
Dy1 O4 C8 C3 -13.0(3) . . . . ?
C4 C3 C8 C7 -0.5(4) . . . . ?
O3 C3 C8 C7 179.2(2) . . . . ?
C4 C3 C8 O4 178.8(2) . . . . ?
O3 C3 C8 O4 -1.5(3) . . . . ?
C8 O4 C9 C10 -164.3(2) . . . . ?
Dy1 O4 C9 C10 9.8(3) . . . . ?
Dy1 O6 C10 O5 -6.5(5) 4_566 . . . ?
Dy1 O6 C10 C9 174.00(19) 4_566 . . . ?
Dy1 O5 C10 O6 -179.10(19) . . . . ?
Dy1 O5 C10 C9 0.4(3) . . . . ?
O4 C9 C10 O6 172.9(2) . . . . ?
O4 C9 C10 O5 -6.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O10 H110 O2 0.834(10) 1.909(16) 2.701(3) 158(3) 3 yes
O10 H210 O12 0.839(10) 1.974(12) 2.802(3) 169(3) . yes
O11 H111 O2 0.832(10) 2.013(10) 2.844(3) 175(3) 4_556 yes
O11 H211 O12 0.832(10) 2.005(13) 2.825(3) 168(3) 4_566 yes
O12 H112 O1 0.835(10) 2.002(13) 2.804(3) 161(3) 2 yes
O12 H212 O7 0.837(10) 2.065(13) 2.891(3) 169(3) 4_566 yes
C4 H4 O9 0.95 2.53 3.102(3) 119.3 4_556 yes
C9 H9B O9 0.99 2.19 3.144(3) 162.2 1_556 yes

_refine_diff_density_max         0.633
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.120


_exptl_crystal_recrystallization_method 'from the reaction mixture'
_exptl_crystal_preparation       'Magnetic properties'
