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_7251090
_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            'C162 H84 Gd4 N24 O25'
_chemical_formula_weight         3395.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-09-05 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            8
_cell_length_a                   42.346(6)
_cell_length_b                   42.346(6)
_cell_length_c                   33.254(7)
_cell_measurement_reflns_used    65122
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      0.7
_cell_volume                     59631(17)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3216
_diffrn_reflns_av_unetI/netI     0.1902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            66852
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         0.680
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_correction_T_min  0.3822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_description       Block
_exptl_crystal_F_000             13440
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 12263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.340(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1936
_refine_ls_number_reflns         66852
_refine_ls_number_restraints     2015
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0906
_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^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2373
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.785
_reflns_number_gt                45311
_reflns_number_total             66852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00470e2.cif
_cod_data_source_block           GdL1_twin_5_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251087--7251092.cif.
;
_cod_original_cell_volume        59631(21)
_cod_database_code               7251090
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              49220
_shelx_fab_checksum              28654