Novel 3D anionic heterometallic frameworks based on trinuclear CoII and trinuclear LnIII motifs: displaying slow magnetic relaxation and selective adsorption of methylene blue
Wei, Han; Wang, Cui-Li; gao, wei; Liu, Jie-Ping; Zhang, Xiumei; CrystEngComm  (2020) –; doi:10.1039/D0CE01254H

data_7241306
_publ_section_title
;
 Novel 3D anionic heterometallic frameworks based on trinuclear CoII and
 trinuclear LnIII motifs: displaying slow magnetic relaxation and
 selective adsorption of methylene blue
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01254H
_journal_year                    2020
_chemical_formula_sum            'C66 H113 Co3 Dy3 N30 O49'
_chemical_formula_weight         2775.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-26 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.3110(19)
_cell_length_b                   32.998(3)
_cell_length_c                   13.6250(11)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.374
_cell_measurement_theta_min      2.378
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0738
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_theta_max         25.020
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_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.180
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_refine_diff_density_min         -2.039
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1203
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_reflns_number_gt                7003
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01254h2.cif
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_cod_original_cell_volume        11908.2(16)
_cod_original_sg_symbol_H-M      'C 2/m'
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_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              55381
_shelx_fab_checksum              56582