Topological control in paddlewheel metal-organic cages <i>via</i> ligand length variation.
Tsoukatos, Steven; Maibam, Ashakiran; Babarao, Ravichandar; Bloch, Witold M.; Chemical communications (Cambridge, England) 60 (2024) 13183–13186; doi:10.1039/d4cc03769c

data_7133776
_publ_section_title
;
 Topological control in paddlewheel metal-organic cages <i>via</i> ligand
 length variation.
;
_journal_issue                   90
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13183
_journal_page_last               13186
_journal_paper_doi               10.1039/d4cc03769c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C165 H145 Cu8 N7 O55, (C3 H7 N O)10, (O1 H2)4'
_chemical_formula_sum            'C195 H223 Cu8 N17 O69'
_chemical_formula_weight         4417.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.340(4)
_cell_length_b                   29.811(6)
_cell_length_c                   19.575(4)
_cell_measurement_reflns_used    31322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      0.67
_cell_volume                     10347(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            174128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_min         1.135
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         23197
_refine_ls_number_restraints     1045
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0871
_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^)+(0.1760P)^2^+7.0336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2733
_refine_ls_wR_factor_ref         0.2854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18976
_reflns_number_total             23197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03769c2.cif
_cod_data_source_block           1Cu
_cod_depositor_comments
'Adding full bibliography for 7133774--7133778.cif.'
_cod_original_cell_volume        10348(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7133776
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              51661
_shelx_hkl_checksum              484
_shelx_fab_checksum              73795