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_7705618
_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            'C64 H94 Cl4 N8 O16 Pd2 Si8'
_chemical_formula_weight         1810.79
_space_group_crystal_system      orthorhombic
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_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'
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_diffrn_measurement_device_type  'CCD detector'
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_exptl_crystal_size_mid          0.260
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_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 3637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.523(15)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1267P)^2^+52.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8450
_reflns_number_total             11015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03005h2.cif
_cod_data_source_block           ClO4_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705614--7705618.cif.
;
_cod_database_code               7705618
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              76023
_shelx_fab_checksum              20116