Co/Zn metal–organic frameworks with an anthracene-based ligand: cell imaging and catalytic studies
Singh, Reetika; Singh, Udai P.; Verma, Pankaj; Kashyap, Sujata; Butcher, Ray J.; Ghosh, Chandrachur; Roy, Partha; CrystEngComm 27 (2025) 5714–5734; doi:10.1039/D5CE00291E

data_1575375
_publ_section_title
;
 Co/Zn metal--organic frameworks with an anthracene-based ligand: cell
 imaging and catalytic studies
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5714
_journal_page_last               5734
_journal_paper_doi               10.1039/D5CE00291E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C221 H233 Co12 N23 O79'
_chemical_formula_weight         5182.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.346(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.5409(13)
_cell_length_b                   13.6195(7)
_cell_length_c                   17.9158(9)
_cell_measurement_temperature    100(2)
_cell_volume                     6230.4(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            206091
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.864
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2676
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0901P)^2^+22.7642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8869
_reflns_number_total             11400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00291e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1575375--1575376.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575375
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              75115
_shelx_fab_checksum              54704