Counter anions influence the relaxation dynamics of phenoxy-bridged Dy<sub>2</sub> single molecule magnets.
Liu, Shuting; Lu, Jingjing; Li, Xiao-Lei; Zhu, Zhenhua; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12372–12379; doi:10.1039/d0dt02451a

data_7705028
_publ_section_title
;
 Counter anions influence the relaxation dynamics of phenoxy-bridged
 Dy<sub>2</sub> single molecule magnets.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12372
_journal_page_last               12379
_journal_paper_doi               10.1039/d0dt02451a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C53 H49 Dy2 N12 O10, 2(C H4 O), 2(N O3), 3(H2 O)'
_chemical_formula_sum            'C55 H63 Dy2 N14 O21'
_chemical_formula_weight         1581.19
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6143)
;
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.250(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.515(3)
_cell_length_b                   18.063(4)
_cell_length_c                   27.276(7)
_cell_measurement_reflns_used    8642
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.26
_cell_volume                     7146(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1037
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39282
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.779
_diffrn_reflns_theta_max         24.779
_diffrn_reflns_theta_min         1.801
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             3164
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.829
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12233
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0730P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8139
_reflns_number_total             12233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02451a2.cif
_cod_data_source_block           Dy2-NO3
_cod_depositor_comments
'Adding full bibliography for 7705026--7705029.cif.'
_cod_database_code               7705028
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.814
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C54-O11
 1.4 with sigma of 0.02
 Dy2-H6A \\sim Dy2-H6B
 with sigma of 0.02
3. Rigid bond restraints
 O5, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C55) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Everything fixed:
 O15, H15A, H15B, O17, H17A
5.b Riding coordinates:
 O16(H16A,H16B)
5.c Free rotating group:
 O6(H6A,H6B), O13(H13A,H13B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C29(H29), C30(H30),
  C31(H31), C34(H34), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
 C43(H43), C45(H45), C49(H49), C50(H50), C51(H51), N2(H2), N5(H5A), N8(H8A),
 N11(H11A)
5.e Tetrahedral OH refined with riding coordinates:
 O11(H11B)
5.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              95958
_shelx_fab_checksum              45516
_olex2_submission_special_instructions 'No special instructions were received'