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_7241309
_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 Ho3 N30 O49'
_chemical_formula_weight         2782.44
_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                 111.329(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.330(12)
_cell_length_b                   33.266(15)
_cell_length_c                   13.650(6)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.526
_cell_measurement_theta_min      2.421
_cell_volume                     11983(9)
_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 0.998
_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  0.0734
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_number            31249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.106
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             5572
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.387
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.131
_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         10760
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0592P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7169
_reflns_number_total             10760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01254h2.cif
_cod_data_source_block           2_CCDC1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7241309
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              85728
_shelx_fab_checksum              75135