Metal-organic framework containing Co<sub>3</sub>(μ<sub>3</sub>-OH)-based kagomé layers showing long-range weak ferromagnetic ordering.
Xu, Yan; Su, Qian-Qian; Liu, Bei; Sun, Wen-Tao; Bao, Song-Song; Li, Su-Zhi; Zheng, Li-Min; Chemical communications (Cambridge, England) 61 (2025) 12211–12214; doi:10.1039/d5cc02658j

data_7134816
_publ_section_title
;
 Metal-organic framework containing
 Co<sub>3</sub>(&#x3bc;<sub>3</sub>-OH)-based kagom&#xe9; layers showing
 long-range weak ferromagnetic ordering.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12211
_journal_page_last               12214
_journal_paper_doi               10.1039/d5cc02658j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C55 H51 Co8 O36 P5, 4(H O0.50), 2(H O0.50), 2(H O0.50), 2(H O0.50), H O0.50, H O0.50'
_chemical_formula_sum            'C55 H65 Co8 O43 P5'
_chemical_formula_weight         2040.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3066(18)
_cell_length_b                   21.2796(14)
_cell_length_c                   13.9084(9)
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.611
_cell_measurement_theta_min      2.336
_cell_volume                     7785.8(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.0752
_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       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.656
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     527
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+24.4821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4711
_reflns_number_total             7074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02658j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7134815--7134816.cif.'
_cod_database_code               7134816
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              66407
_shelx_hkl_checksum              66813