Single molecule magnet behaviors of Zn<sub>4</sub>Ln<sub>2</sub> (Ln = Dy<sup>III</sup>, Tb<sup>III</sup>) complexes with multidentate organic ligands formed by absorption of CO<sub>2</sub> in air through in situ reactions.
Yin, Cheng-Ling; Hu, Zhao-Bo; Long, Qiao-Qiao; Wang, Hui-Sheng; Li, Jing; Song, You; Zhang, Zai-Chao; Zhang, Yi-Quan; Pan, Zhi-Quan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 512–522; doi:10.1039/c8dt03849j

data_7048177
_publ_section_title
;
 Single molecule magnet behaviors of Zn<sub>4</sub>Ln<sub>2</sub> (Ln =
 Dy<sup>III</sup>, Tb<sup>III</sup>) complexes with multidentate organic
 ligands formed by absorption of CO<sub>2</sub> in air through in situ
 reactions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              512
_journal_page_last               522
_journal_paper_doi               10.1039/c8dt03849j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C82 H94 Cl2 Dy2 N18 O22 Zn4'
_chemical_formula_weight         2341.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-01 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.876(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.585(2)
_cell_length_b                   14.9255(19)
_cell_length_c                   22.836(3)
_cell_measurement_reflns_used    4850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.8167
_cell_measurement_theta_min      2.2308
_cell_volume                     5198.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27463
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         1.994
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.624
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9394
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+113.4660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4828
_reflns_number_total             9394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03849j2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 7048176--7048178.cif.'
_cod_database_code               7048177
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              62078
_shelx_fab_checksum              1564