Construction of lanthanide single-molecule magnets with the “magnetic motif” [Dy(MQ)4]−
Lyu, Deng-Ping; Zheng, Jie-Yu; Li, Quan-Wen; Liu, Jun-Liang; Chen, Yan-Cong; Jia, Jian-Hua; Tong, Ming-Liang; Inorganic Chemistry Frontiers 4 (2017) 1776–; doi:10.1039/C7QI00393E

data_4349766
_publ_section_title
;
 Construction of lanthanide single-molecule magnets with the
 &#x201C;magnetic motif&#x201D; [Dy(MQ)4]&#x2212;
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1776
_journal_paper_doi               10.1039/C7QI00393E
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C80 H64 Dy3 N9 O11'
_chemical_formula_sum            'C80 H64 Dy3 N9 O11'
_chemical_formula_weight         1814.90
_chemical_name_systematic        Dy3L8
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-13 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7278(5)
_cell_length_b                   27.8929(10)
_cell_length_c                   15.8319(6)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.29
_cell_volume                     6927.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5'(Bruker,2014/5)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         15930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+5.0507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13517
_reflns_number_total             15930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00393e2.cif
_cod_data_source_block           A
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349766
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              14071
_shelx_hkl_checksum              1560