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_1575376
_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_moiety         'C52 H44 N4 O16 Zn3, 2(C4 H9 N O)'
_chemical_formula_sum            'C60 H62 N6 O18 Zn3'
_chemical_formula_weight         1351.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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                 104.932(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.284(3)
_cell_length_b                   15.365(3)
_cell_length_c                   25.030(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.27
_cell_volume                     6051.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         15052
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0676P)^2^+15.9658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9191
_reflns_number_total             15052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00291e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575375--1575376.cif.'
_cod_original_cell_volume        6051.3(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575376
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1298