Metal ion influence on paddlewheel SBUs formed from a mixed donor multidentate ligand and the consequences for MOF structures
Nicholson, Elliot J.; Hanton, Lyall R.; Macreadie, Lauren K.; CrystEngComm 27 (2025) 7135–7145; doi:10.1039/D5CE00470E

data_7251091
_publ_section_title
;
 Metal ion influence on paddlewheel SBUs formed from a mixed donor
 multidentate ligand and the consequences for MOF structures
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7135
_journal_page_last               7145
_journal_paper_doi               10.1039/D5CE00470E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C27 H14.62 Cu1.5 N4 O5.5'
_chemical_formula_weight         578.36
_space_group_crystal_system      tetragonal
_space_group_IT_number           133
_space_group_name_Hall           '-P 4ac 2b'
_space_group_name_H-M_alt        'P 42/n b c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-05-01 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.9994(7)
_cell_length_b                   33.9994(7)
_cell_length_c                   21.8483(11)
_cell_measurement_reflns_used    12401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7
_cell_measurement_theta_min      3.5
_cell_volume                     25255.7(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2515
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93308
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.735
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.824
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.608
_exptl_crystal_description       Block
_exptl_crystal_F_000             4674
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         12401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1845P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.3772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3624
_reflns_number_total             12401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00470e2.cif
_cod_data_source_block           CuL1(beta)
_cod_depositor_comments
'Adding full bibliography for 7251087--7251092.cif.'
_cod_original_cell_volume        25255.7(16)
_cod_original_sg_symbol_H-M      'P 42/n b c'
_cod_original_formula_sum        'C27 H14.62 Cu1.50 N4 O5.50'
_cod_database_code               7251091
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              32287
_shelx_fab_checksum              68770