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_7133777
_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
'C296 H276 N6 O56 Rh8, (C4 H9 N1 O1)40, (H2 O1)4.5'
_chemical_formula_sum            'C456 H645 N46 O100.5 Rh8'
_chemical_formula_weight         9202.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 121.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   59.811(12)
_cell_length_b                   20.955(4)
_cell_length_c                   50.565(10)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.38
_cell_measurement_theta_min      0.67
_cell_volume                     54300(3)
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_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
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_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       66
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_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_min       -56
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_diffrn_reflns_theta_full        23.350
_diffrn_reflns_theta_max         23.350
_diffrn_reflns_theta_min         0.863
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       plate
_exptl_crystal_F_000             19468
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.850
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_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         38575
_refine_ls_number_restraints     1855
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+10.9146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29438
_reflns_number_total             38575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03769c2.cif
_cod_data_source_block           2Rh
_cod_depositor_comments
'Adding full bibliography for 7133774--7133778.cif.'
_cod_original_cell_volume        54300(24)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C456 H645 N46 O100.50 Rh8'
_cod_database_code               7133777
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_shelx_res_checksum              84877
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