Slow magnetic relaxation in mononuclear complexes of Tb, Dy, Ho and Er with the pentadentate (N3O2) Schiff-base dapsc ligand
Sasnovskaya, Valentina D.; Kopotkov, Vyacheslav A.; Kazakova, Anna V.; Talantsev, Artem D.; Morgunov, Roman B.; Simonov, Sergey V.; Zorina, Leokadiya V.; Mironov, Vladimir S.; Yagubskii, Eduard B.; New Journal of Chemistry 42 (2018) 14883–; doi:10.1039/C8NJ01928B

data_7057648
_publ_section_title
;
 Slow magnetic relaxation in mononuclear complexes of Tb, Dy, Ho and Er
 with the pentadentate (N3O2) Schiff-base dapsc ligand
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14883
_journal_paper_doi               10.1039/C8NJ01928B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C11 H23 Er N7 O6, 3 (N O3)'
_chemical_formula_sum            'C11 H23 Er N10 O15'
_chemical_formula_weight         702.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-16 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.059(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0189(4)
_cell_length_b                   22.7350(8)
_cell_length_c                   10.1332(4)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      32.0470
_cell_measurement_theta_min      4.0420
_cell_volume                     2290.64(15)
_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 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14125
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        30.800
_diffrn_reflns_theta_max         32.546
_diffrn_reflns_theta_min         3.366
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+1.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6077
_reflns_number_total             7484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01928b2.cif
_cod_data_source_block           er
_cod_depositor_comments
'Adding full bibliography for 7057647--7057650.cif.'
_cod_database_code               7057648
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.241
_shelx_estimated_absorpt_t_max   0.535
_oxdiff_exptl_absorpt_empirical_full_min 0.942
_oxdiff_exptl_absorpt_empirical_full_max 1.163
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              33006