Cyano-bridged LnIII/CoIII coordination polymers: synthesis, crystal structure and magnetic properties
Petrosyants, Svetlana P.; Galkina, Alina S.; Babeshkin, Konstantin A.; Ilyukhin, Andrey B.; Efimov, Nikolay N.; Eremenko, Igor L.; New Journal of Chemistry 49 (2025) 18041–18047; doi:10.1039/D5NJ02829A

data_7064017
_publ_section_title
;
 Cyano-bridged LnIII/CoIII coordination polymers: synthesis, crystal
 structure and magnetic properties
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18041
_journal_page_last               18047
_journal_paper_doi               10.1039/D5NJ02829A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C24 H22 Co N10 O2 Tb, C2 H6 O, 6(H2 O)'
_chemical_formula_sum            'C26 H40 Co N10 O9 Tb'
_chemical_formula_weight         854.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2025-08-20 deposited with the CCDC.	2025-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.9976(4)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.54
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_cell_volume                     3494.37(18)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_min         2.578
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_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       needlr
_exptl_crystal_F_000             1720
_exptl_crystal_preparation       'Magnetic properties'
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_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.673
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7144
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_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0
_reflns_number_gt                5735
_reflns_number_total             7144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02829a2.cif
_cod_data_source_block           1Tb
_cod_depositor_comments
'Adding full bibliography for 7064017--7064018.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7064017
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              89503