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_7718430
_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         'C47 H37 Co3 N3 O14, 2(C2 H3 N)'
_chemical_formula_sum            'C51 H43 Co3 N5 O14'
_chemical_formula_weight         1126.69
_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-2019/3
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.4600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2559(5)
_cell_length_b                   8.7824(2)
_cell_length_c                   26.6128(5)
_cell_measurement_reflns_used    32445
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.516
_cell_measurement_theta_min      2.477
_cell_volume                     5491.1(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-2019/2 (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 0.995
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.477
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6931
_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            purple
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0820P)^2^+22.7870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5601
_reflns_number_total             6312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00149h3.cif
_cod_data_source_block           FO6500_JUMP-4(def)
_cod_depositor_comments
'Adding full bibliography for 7718427--7718430.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718430
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              5895
_shelx_hkl_checksum              48758