Improving the single-molecule magnet properties of two pentagonal bipyramidal Dy<sup>3+</sup> compounds by the introduction of both electron-withdrawing and -donating groups.
Zhu, Li; Dong, Yubao; Yin, Bing; Ma, Pengtao; Li, Dongfeng; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12607–12618; doi:10.1039/d1dt00964h

data_7708080
_publ_section_title
;
 Improving the single-molecule magnet properties of two pentagonal
 bipyramidal Dy<sup>3+</sup> compounds by the introduction of both
 electron-withdrawing and -donating groups.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12607
_journal_page_last               12618
_journal_paper_doi               10.1039/d1dt00964h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H30 Br Dy F2 N4 O2'
_chemical_formula_sum            'C30 H30 Br Dy F2 N4 O2'
_chemical_formula_weight         758.99
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc26wsgc
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6384(3)
_cell_length_b                   18.2435(7)
_cell_length_c                   17.9368(6)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    296.25
_cell_measurement_theta_max      30.206
_cell_measurement_theta_min      2.505
_cell_volume                     2825.99(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31473
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         2.505
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.7313.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.012
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0331P)^2^+5.0353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             8666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00964h2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7708078--7708081.cif.'
_cod_database_code               7708080
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.684
_shelx_estimated_absorpt_t_min   0.363
_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
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C23(H23A,H23B), C16(H16A,H16B), C15(H15A,H15B),
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C4(H4), C26(H26), C22(H22), C29(H29), C9(H9), C20(H20),
 C3(H3), C13(H13), C27(H27), C12(H12)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              7125
_olex2_submission_special_instructions 'No special instructions were received'