Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an effective energy barrier larger than 600 K
Han, Tian; Ding, Yousong; Li, Zi-Han; Yu, Ke-Xin; Zhai, Yuan-Qi; Chilton, Nicholas F.; Zheng, Yan-Zhen; Chemical Communications  (2019) –; doi:10.1039/C9CC02436K

data_7123641
_publ_section_title
;
 Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an
 effective energy barrier larger than 600 K
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02436K
_journal_year                    2019
_chemical_formula_moiety         'C56 H104 Cl2 Gd2 N4 O2'
_chemical_formula_sum            'C56 H104 Cl2 Gd2 N4 O2'
_chemical_formula_weight         1250.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-28 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.507(2)
_cell_angle_beta                 106.262(2)
_cell_angle_gamma                101.839(2)
_cell_formula_units_Z            1
_cell_length_a                   11.095(2)
_cell_length_b                   11.523(2)
_cell_length_c                   13.869(3)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.33
_cell_volume                     1527.6(5)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0170
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12278
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.584
_diffrn_reflns_theta_max         24.584
_diffrn_reflns_theta_min         1.668
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0255P)^2^+0.8269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             5011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02436k2.cif
_cod_data_source_block           Gd2
_cod_database_code               7123641
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.788
_shelx_estimated_absorpt_t_min   0.622
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Riding coordinates:
 C14(H14A,H14B), C46(H46A,H46B)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C31(H31)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B)
;
_shelx_res_checksum              77238
_shelx_hkl_checksum              10814
_olex2_submission_special_instructions 'No special instructions were received'