Synthesis, structures and magnetic properties of dysprosium(iii) complexes based on amino-bis(benzotriazole phenolate) and nitrophenolates: influence over the slow relaxation of the magnetization
Chen, Bo-Yi; Tsai, Min-Yem; Su, Yu-Chia; Lin, Po-Heng; Long, Jérôme; CrystEngComm 23 (2021) 8343–8350; doi:10.1039/D1CE00909E

data_7243881
_publ_section_title
;
 Synthesis, structures and magnetic properties of dysprosium(iii)
 complexes based on amino-bis(benzotriazole phenolate) and
 nitrophenolates: influence over the slow relaxation of the magnetization
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8343
_journal_page_last               8350
_journal_paper_doi               10.1039/D1CE00909E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C40 H43 Dy N10 O9'
_chemical_formula_sum            'C40 H43 Dy N10 O9'
_chemical_formula_weight         970.34
_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
_audit_creation_date             2021-10-06
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.811(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8504(4)
_cell_length_b                   9.1104(3)
_cell_length_c                   37.8203(11)
_cell_measurement_reflns_used    8894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.54
_cell_volume                     4045.3(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.767
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0653 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8591.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.148
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+4.3586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6314
_reflns_number_total             7113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00909e2.cif
_cod_data_source_block           yt-cn-193
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243878--7243881.cif.
;
_cod_database_code               7243881
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
 C40-H9
 1.870332 with sigma of 0.02
 Dy1-H9
 2.874792 with sigma of 0.02
 C39-H8
 1.891227 with sigma of 0.02
 Dy1-H8
 2.791812 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C17(H17A,H17B), C18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C12(H12), C35(H35), C38(H38), C29(H29), C28(H28),
 C30(H30), C25(H25), C37(H37), C23(H23), C31(H31), C24(H24), C22(H22)
3.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'