Regulating the magnetic dynamics of mononuclear β-diketone Dy(iii) single-molecule magnets through the substitution effect on capping N-donor coligands.
Xi, Jing; Ma, Xiufang; Cen, Peipei; Wu, Yuewei; Zhang, Yi-Quan; Guo, Yan; Yang, Jinhui; Chen, Lei; Liu, Xiangyu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2102–2111; doi:10.1039/d0dt03780j

data_7706394
_publ_section_title
;
 Regulating the magnetic dynamics of mononuclear \b-diketone Dy(iii)
 single-molecule magnets through the substitution effect on capping
 N-donor coligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2102
_journal_page_last               2111
_journal_paper_doi               10.1039/d0dt03780j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C54 H36 Dy F9 N2 O6'
_chemical_formula_sum            'C54 H36 Dy F9 N2 O6'
_chemical_formula_weight         1142.35
_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_creation_date             2020-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.622(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.554(2)
_cell_length_b                   28.108(5)
_cell_length_c                   15.250(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      20.40
_cell_measurement_theta_min      2.33
_cell_volume                     4792.2(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.1103
_diffrn_reflns_av_unetI/netI     0.1290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.559
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11028
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0851
_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^)+(0.1193P)^2^+6.7237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             11028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03780j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7706390--7706394.cif.'
_cod_original_cell_volume        4792.3(15)
_cod_database_code               7706394
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.853
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7A-C29 \\sim F7-C29 \\sim F9A-C29 \\sim F9-C29 \\sim F8A-C29 \\sim F8-C29
 with sigma of 0.02
 F2A-C1 \\sim F1-C1 \\sim F1A-C1 \\sim F3-C1 \\sim F3A-C1 \\sim F2-C1
 with sigma of 0.02
 F6A-C15 \\sim F6-C15 \\sim F4A-C15 \\sim F4-C15 \\sim F5A-C15 \\sim F5-C15
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.02
 F7-F8 \\sim F7-F9 \\sim F8-F9
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.02
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.02
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A
 with sigma of 0.02
 C2-F1 \\sim C2-F2 \\sim C2-F3
 with sigma of 0.02
 C2-F1A \\sim C2-F2A \\sim C2-F3A
 with sigma of 0.02
 C16-F4 \\sim C16-F5 \\sim C16-F6
 with sigma of 0.02
 C16-F4A \\sim C16-F5A \\sim C16-F6A
 with sigma of 0.02
 C30-F7 \\sim C30-F8 \\sim C30-F9
 with sigma of 0.02
 C30-F7A \\sim C30-F8A \\sim C30-F9A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, F2, F3, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, F2A, F3A, F1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C15, F6, F5, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C15, F4A, F6A, F5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29, F7A, F9A, F8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29, F8, F7, F9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C49(H49), C51(H51), C52(H52)
5.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_shelx_res_checksum              6763
_olex2_submission_special_instructions 'No special instructions were received'