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_7241308
_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 Gd3 N30 O49'
_chemical_formula_weight         2759.40
_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                 110.479(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.145(5)
_cell_length_b                   33.446(6)
_cell_length_c                   13.581(2)
_cell_measurement_temperature    298(2)
_cell_volume                     11976(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31467
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    2.135
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10730
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1763
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_reflns_number_gt                6825
_reflns_number_total             10730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01254h2.cif
_cod_data_source_block           3
_cod_original_cell_volume        11977(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7241308
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              627
_shelx_fab_checksum              33179