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_7134815
_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         'C11 H9 Co2 O7 P'
_chemical_formula_sum            'C11 H9 Co2 O7 P'
_chemical_formula_weight         402.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-18 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.802(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6520(3)
_cell_length_b                   5.4984(2)
_cell_length_c                   42.3062(13)
_cell_measurement_reflns_used    7019
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.6270
_cell_measurement_theta_min      2.8810
_cell_volume                     2465.14(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     45.00  72.36   0.38    1.50    --   13.88 178.00 -60.00   72
  2  \w     28.00  63.34   0.38    1.50    --  -12.79  57.00  30.00   93
  3  \w    -26.00   0.22   0.38    1.50    --  -12.79  57.00  30.00   69
  4  \w    -63.00  40.36   0.38    1.50    --   13.88 -57.00  90.00  272
  5  \w    -22.00  35.00   0.38    1.50    --  -12.79 -99.00 120.00  150
  6  \w    -62.00  39.08   0.38    1.50    --   13.88 -57.00-180.00  266
  7  \w     16.00  42.22   0.38    1.50    --   13.88-132.00-170.00   69
  8  \w     28.00  79.30   0.38    1.50    --   13.88-137.00  13.00  135
  9  \w    -80.00  -8.94   0.38    1.50    --  -12.79 -19.00 -90.00  187
 10  \w     -6.00  19.08   0.38    1.50    --  -12.79 -19.00 -90.00   66
 11  \w     43.00  68.08   0.38    1.50    --  -12.79 -19.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0416790000
_diffrn_orient_matrix_UB_12      0.0049554000
_diffrn_orient_matrix_UB_13      -0.0120330000
_diffrn_orient_matrix_UB_21      -0.0521446000
_diffrn_orient_matrix_UB_22      -0.0088539000
_diffrn_orient_matrix_UB_23      -0.0117851000
_diffrn_orient_matrix_UB_31      -0.0052084000
_diffrn_orient_matrix_UB_32      0.1286030000
_diffrn_orient_matrix_UB_33      -0.0003541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            13140
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.728
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0397P)^2^+3.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             2765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02658j2.cif
_cod_data_source_block           a(4)
_cod_depositor_comments
'Adding full bibliography for 7134815--7134816.cif.'
_cod_database_code               7134815
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'C H O P Co Cl'
_shelx_estimated_absorpt_t_max   0.599
_shelx_estimated_absorpt_t_min   0.599
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H4
 0.82 with sigma of 0.001
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C7(H7), C8(H8), C9(H9)
;
_shelx_res_checksum              84918
_shelx_hkl_checksum              24615
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.380
_oxdiff_exptl_absorpt_empirical_full_min 0.346