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_7048176
_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 Cl5 N15 O22 Tb2 Zn5'
_chemical_formula_weight         2463.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-24 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.8200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.7901(10)
_cell_length_b                   19.3393(8)
_cell_length_c                   20.8912(13)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3708
_cell_measurement_theta_min      3.1223
_cell_volume                     10544.2(9)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33121
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         3.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.669
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9560
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0004P)^2^+274.9873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6800
_reflns_number_total             9560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03849j2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7048176--7048178.cif.'
_cod_database_code               7048176
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95816
_shelx_fab_checksum              67088