Solvent-directed assembly in MOFs with linear trinuclear cobalt(II) nodes: formation of inverted Figaro chains.
Akintola, Oluseun; Görls, Helmar; Plass, Winfried; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6946–6956; doi:10.1039/d5dt00149h

data_7718429
_publ_section_title
;
 Solvent-directed assembly in MOFs with linear trinuclear cobalt(II)
 nodes: formation of inverted Figaro chains.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6946
_journal_page_last               6956
_journal_paper_doi               10.1039/d5dt00149h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H36 Co3 N2 O14, 2.4(C2 H6 O), 0.7(H2 O)'
_chemical_formula_sum            'C50.8 H51.8 Co3 N2 O17.1'
_chemical_formula_weight         1140.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.360(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5342(5)
_cell_length_b                   8.9142(2)
_cell_length_c                   26.3993(5)
_cell_measurement_reflns_used    38531
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.443
_cell_volume                     5533.0(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38531
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.443
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6145
_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            pink-brown
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2354
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0925P)^2^+22.8129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6103
_reflns_number_total             6818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00149h3.cif
_cod_data_source_block           FO6795_JUMP4-(EtOH)
_cod_depositor_comments
'Adding full bibliography for 7718427--7718430.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C50.80 H51.80 Co3 N2 O17.10'
_cod_database_code               7718429
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              92311
_shelx_hkl_checksum              87078