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_7705026
_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 H50 Dy2 N12 O10, 2(Cl), 5(H2 O)'
_chemical_formula_sum            'C53 H60 Cl2 Dy2 N12 O15'
_chemical_formula_weight         1501.03
_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                 93.072(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.434(5)
_cell_length_b                   17.950(7)
_cell_length_c                   26.051(9)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.28
_cell_volume                     6740(4)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_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  0.0812
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.345
_diffrn_reflns_theta_min         1.378
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.877
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         13556
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1226P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9800
_reflns_number_total             13556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02451a2.cif
_cod_data_source_block           Dy2-Cl
_cod_depositor_comments
'Adding full bibliography for 7705026--7705029.cif.'
_cod_database_code               7705026
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.766
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,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
 H15B-O15
 0.84 with sigma of 0.01
 C53-O5
 1.41 with sigma of 0.01
 O5-H5A
 0.85 with sigma of 0.01
 H12A-O12
 0.81 with sigma of 0.01
 H13A-O13
 0.84 with sigma of 0.02
 O13-H13B
 0.84 with sigma of 0.02
 C53-H5A
 1.887627 with sigma of 0.02
 Dy1-H5A
 2.826324 with sigma of 0.02
 H13B-H13A
 1.34 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O15) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C53) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H15A(0.5) H15B(0.5) O15(0.5) O11(0.5) H11A(0.5) H11B(0.5)
5.a Everything fixed:
 O12, C53, H12A, H12B, O11, H11A, H11B, O16, H16A, H16B
5.b Riding coordinates:
 C53(H53A,H53B,H53C), C53(H15A,H15B), C53(H13A,H13B)
5.c Free rotating group:
 O14(H14A,H14B)
5.d Rotating group:
 O6(H6A,H6B)
5.e Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C2(H2A), C3(H3), N11(H11), N8(H8), C7(H7), C15(H15), C17(H17),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52)
5.f Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
;
_shelx_res_checksum              11491
_shelx_fab_checksum              40271
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'