Field induced slow magnetic relaxation in a zig-zag chain-like Dy(iii) complex with the ligand o-phenylenedioxydiacetato
Černák, Juraj; Harčárová, Katarína; Falvello, Larry R.; Dlháň, Ľubor; Titiš, Ján; Boča, Roman; New Journal of Chemistry 44 (2020) 13458–13465; doi:10.1039/D0NJ02276D

data_7059815
_publ_section_title
;
 Field induced slow magnetic relaxation in a zig-zag chain-like Dy(iii)
 complex with the ligand o-phenylenedioxydiacetato
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13458
_journal_page_last               13465
_journal_paper_doi               10.1039/D0NJ02276D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C10 H12 Dy N O11, H2 O'
_chemical_formula_sum            'C10 H14 Dy N O12'
_chemical_formula_weight         502.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-10 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0238(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.53519(15)
_cell_length_b                   11.48172(11)
_cell_length_c                   8.90846(8)
_cell_measurement_reflns_used    36176
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.2060
_cell_measurement_theta_min      3.8000
_cell_volume                     1468.32(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            46504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67447
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'from the reaction mixture'
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.633
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+2.0092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2718
_reflns_number_total             2875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02276d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059815.cif.

 Adding full bibliography for 7059815.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059815
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.387
_shelx_estimated_absorpt_t_max   0.677
_shelx_res_checksum              17803