Slow relaxation of magnetization for a Tb derivative in a biradical-based lanthanide chain
Deng, Xiaochun; Ma, Shuqi; Zhu, Mei; Zhang, Li; Lv, Yaohong; New Journal of Chemistry 44 (2020) 7858–7864; doi:10.1039/D0NJ00188K

data_7059511
_publ_section_title
;
 Slow relaxation of magnetization for a Tb derivative in a biradical-based
 lanthanide chain
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7858
_journal_page_last               7864
_journal_paper_doi               10.1039/D0NJ00188K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '0.5(C70 H62 Dy2 F36 N8 O20)'
_chemical_formula_sum            'C35 H31 Dy F18 N4 O10'
_chemical_formula_weight         1172.13
_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'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-19
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.093(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.418(2)
_cell_length_b                   11.2431(4)
_cell_length_c                   21.1128(18)
_cell_measurement_reflns_used    7867
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7490
_cell_measurement_theta_min      4.5520
_cell_volume                     4579.3(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.5828
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     14.00  79.00   1.00    1.00    --   40.98 -99.00 120.00   65
  2  \w     34.00 130.00   1.00    3.80    --  107.58 -30.00  30.00   96
  3  \w     57.00 136.00   1.00    3.80    --  107.58 -61.00  60.00   79
  4  \w     55.00 136.00   1.00    3.80    --  107.58 -30.00 120.00   81
  5  \w     38.00 109.00   1.00    3.80    --  107.58 -94.00 -30.00   71
  6  \w     84.00 109.00   1.00    3.80    --  107.58 -94.00-150.00   25
  7  \w    -30.00  -3.00   1.00    1.00    --  -40.98 125.00   0.00   27
  8  \w    -93.00 -66.00   1.00    1.00    --  -40.98 125.00   0.00   27
  9  \w   -113.00 -64.00   1.00    1.00    --  -40.98 -37.00-180.00   49
 10  \w     94.00 170.00   1.00    3.80    --  107.58 125.00-180.00   76
 11  \w    130.00 168.00   1.00    3.80    --  107.58 125.00   0.00   38
 12  \w   -114.00 -12.00   1.00    1.00    --  -40.98 -77.00 -90.00  102
 13  \w     68.00  93.00   1.00    1.00    --   41.23 165.00 172.00   25
 14  \w     44.00  85.00   1.00    3.00    --  106.95 -45.00-180.00   41
 15  \w    153.00 178.00   1.00    3.00    --  106.95 111.00 120.00   25
 16  \w     85.00 111.00   1.00    3.00    --  106.95-111.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0144245000
_diffrn_orient_matrix_UB_12      -0.1286140000
_diffrn_orient_matrix_UB_13      -0.0339181000
_diffrn_orient_matrix_UB_21      -0.0654975000
_diffrn_orient_matrix_UB_22      0.0423062000
_diffrn_orient_matrix_UB_23      -0.0912220000
_diffrn_orient_matrix_UB_31      0.0433189000
_diffrn_orient_matrix_UB_32      0.0211836000
_diffrn_orient_matrix_UB_33      -0.0232170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10925
_diffrn_reflns_theta_full        74.0822
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         4.24
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.7000
_exptl_crystal_description       needle
_exptl_crystal_F_000             2279.4431
_refine_diff_density_max         1.4617
_refine_diff_density_min         -1.5908
_refine_diff_density_rms         0.1348
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             10.4257
_refine_ls_goodness_of_fit_ref   1.0209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0209
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+33.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -32
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4384
_reflns_number_total             4535
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj00188k2.cif
_cod_data_source_block           Dy
_cod_depositor_comments
;Adding full bibliography for 7059508--7059511.cif.

 Adding full bibliography for 7059508--7059511.cif.
;
_cod_database_code               7059511
_chemical_oxdiff_formula         CHONDy
_chemical_oxdiff_usercomment     block
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H9 of C9, H3 of C3, H8 of C8, H10 of C10
 At 1.5 times of:
  {H15a,H15b,H15c} of C15, {H18a,H18b,H18c} of C18, {H14a,H14b,H14c} of C14,
  {H17a,H17b,H17c} of C17
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C10(H10), C8(H8)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C14(H14a,H14b,H14c), C18(H18a,H18b,H18c), C15(H15a,H15b,
 H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.654