Expanding the NUIG MOF family: synthesis and characterization of new MOFs for selective CO<sub>2</sub> adsorption, metal ion removal from aqueous systems, and drug delivery applications.
Winterlich, Meghan; McHugh, Darragh; O'Toole, Evan; Skordi, Katerina; O'Malley, Ciaran; Sanii, Rana; Tasiopoulos, Anastasios; Erxleben, Andrea; Mayans, Júlia; Morrison, Liam; McArdle, Patrick; Zaworotko, Michael J.; Tylianakis, Emmanuel; Froudakis, George; Papatriantafyllopoulou, Constantina; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6997–7006; doi:10.1039/d1dt00940k

data_7707226
_publ_section_title
;
 Expanding the NUIG MOF family: synthesis and characterization of new MOFs
 for selective CO<sub>2</sub> adsorption, metal ion removal from aqueous
 systems, and drug delivery applications.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6997
_journal_page_last               7006
_journal_paper_doi               10.1039/d1dt00940k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H28 Co2 N2 O16'
_chemical_formula_sum            'C36 H28 Co2 N2 O16'
_chemical_formula_weight         862.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-08 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.2183(7)
_cell_length_b                   23.5289(10)
_cell_length_c                   15.3542(5)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.58818
_cell_volume                     9471.8(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11393
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.920
_diffrn_reflns_theta_min         3.757
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.019
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             3520
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3496
_reflns_number_total             4693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00940k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7707226.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7707226
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              53183
_shelx_hkl_checksum              97518