Flexibility and anion exchange of [(X)@Pd<sub>2</sub>L<sub>4</sub>] cages for recognition of size and charge of polyatomic anions.
Lee, Jeyeong; Lim, Sangwoo; Kim, Dongwon; Jung, Ok-Sang; Lee, Young-A; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15002–15008; doi:10.1039/d0dt03005h

data_7705615
_publ_section_title
;
 Flexibility and anion exchange of [(X)@Pd<sub>2</sub>L<sub>4</sub>] cages
 for recognition of size and charge of polyatomic anions.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15002
_journal_page_last               15008
_journal_paper_doi               10.1039/d0dt03005h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C65 H100 N8 O13 Pd2 Re3 Si8'
_chemical_formula_weight         2197.64
_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-2018/3
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   29.527(6)
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_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
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_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.963
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_diffrn_reflns_theta_min         1.590
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             4316
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_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         8395
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_refine_ls_restrained_S_all      2.185
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.1213
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3244
_refine_ls_wR_factor_ref         0.3429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5962
_reflns_number_total             8395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03005h2.cif
_cod_data_source_block           PdReO4_a
_cod_depositor_comments
'Adding full bibliography for 7705614--7705618.cif.'
_cod_original_cell_volume        9453(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705615
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              3302