Strictly linear trinuclear Dy-Ca/Mg-Dy single-molecule magnets: the impact of long-range f-f ferromagnetic interactions on suppressing quantum tunnelling of magnetization leading to slow magnetic relaxation
Zhang, Wan-Ying; Tian, Yong-Mei; Li, Hongfeng; Chen, Peng; Zhang, Yiquan; Yan, Pengfei; Sun, Wenbin; Dalton Trans.  (2017) –; doi:10.1039/C7DT01395G

data_7043147
_publ_section_title
;
 Strictly linear trinuclear Dy-Ca/Mg-Dy single-molecule magnets: the
 impact of long-range f-f ferromagnetic interactions on suppressing
 quantum tunnelling of magnetization leading to slow magnetic relaxation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01395G
_journal_year                    2017
_chemical_formula_moiety         '2(C36 H24 Ca0.5 Er N4 O4), 2(C H Cl3)'
_chemical_formula_sum            'C74 H50 Ca Cl6 Er2 N8 O8'
_chemical_formula_weight         1766.52
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.992(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.7835(16)
_cell_length_b                   23.1277(18)
_cell_length_c                   10.3592(6)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.1863
_cell_measurement_theta_min      3.2508
_cell_volume                     7125.9(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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      293
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
  1 omega -104.00   10.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440  -57.0000  -60.0000 114

  2 omega  -67.00   52.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.9440   77.0000  150.0000 119
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0238099000
_diffrn_orient_matrix_UB_12      0.0014895000
_diffrn_orient_matrix_UB_13      -0.0016973000
_diffrn_orient_matrix_UB_21      -0.0010369000
_diffrn_orient_matrix_UB_22      -0.0302760000
_diffrn_orient_matrix_UB_23      0.0103864000
_diffrn_orient_matrix_UB_31      0.0008301000
_diffrn_orient_matrix_UB_32      0.0046979000
_diffrn_orient_matrix_UB_33      0.0677396000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.2295
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24596
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         15354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2430
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                5434
_reflns_number_total             15354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01395g2.cif
_cod_data_source_block           zwy262-4
_cod_database_code               7043147
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C73(H73), C74(H74)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C65(H65), C70(H70), C56(H56), C29(H29), C47(H47), C22(H22),
 C38(H38), C71(H71), C43(H43), C72(H72), C66(H66), C20(H20), C45(H45), C62(H62),
  C34(H34), C35(H35), C16(H16), C61(H61), C39(H39), C48(H48), C2(H2), C44(H44),
 C36(H36), C25(H25), C49(H49), C7(H7), C30(H30), C3(H3), C21(H21), C57(H57),
 C63(H63), C67(H67), C58(H58), C4(H4), C53(H53), C40(H40), C12(H12), C26(H26),
 C54(H54), C11(H11), C17(H17), C9(H9), C8(H8), C18(H18), C13(H13), C27(H27),
 C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'