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_7705617
_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            'C80 H144 F12 N8 O8 Pd2 S8 Si10'
_chemical_formula_weight         2324.20
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
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_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.
;
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_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
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_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0724
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_diffrn_reflns_limit_l_min       -24
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0821
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_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^)+(0.0711P)^2^+12.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4977
_reflns_number_total             6920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03005h2.cif
_cod_data_source_block           PdSiF6
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705614--7705618.cif.
;
_cod_original_cell_volume        5730(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7705617
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              59917