Three new heterometallic ZnII‒LnIII complexes with a windmill-like framework and field-induced SMM behavior
Fan, Xiao-Tian; Yang, Hua; Li, Da-Cheng; Tian, Hai-Quan; Cao, Fan; Dou, Jian-Min; New Journal of Chemistry 44 (2020) 2555–2560; doi:10.1039/C9NJ05796J

data_7059202
_publ_section_title
;
 Three new heterometallic ZnII--LnIII complexes with a windmill-like
 framework and field-induced SMM behavior
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2555
_journal_page_last               2560
_journal_paper_doi               10.1039/C9NJ05796J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C48 H55 Dy3 N12 O41 Zn3'
_chemical_formula_weight         2139.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc21cz9q
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-02 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                87.765(3)
_cell_angle_beta                 72.711(2)
_cell_angle_gamma                85.128(3)
_cell_formula_units_Z            2
_cell_length_a                   15.0890(14)
_cell_length_b                   16.3063(15)
_cell_length_c                   19.7970(18)
_cell_measurement_reflns_used    1917
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.46
_cell_volume                     4633.6(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.2943
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23576
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  0.5639
_exptl_absorpt_correction_T_min  0.3578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             2086
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.575
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.684
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         16054
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.685
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1295P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5569
_reflns_number_total             16054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05796j2.cif
_cod_data_source_block           181219e_sq
_cod_depositor_comments
;Adding full bibliography for 7059202--7059204.cif.

 Adding full bibliography for 7059202--7059204.cif.
;
_cod_database_code               7059202
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.564
_shelx_res_checksum              25173
_shelx_fab_checksum              83610