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_7241307
_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 Eu3 N30 O49'
_chemical_formula_weight         2743.53
_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
;
2020-09-24 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.960(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.150(3)
_cell_length_b                   33.160(4)
_cell_length_c                   13.6800(14)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.38
_cell_volume                     12003(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0615
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
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_diffrn_reflns_limit_k_max       39
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_number            29950
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.076
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             5524
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10738
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             10738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01254h2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7241307
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              97873
_shelx_fab_checksum              69621