Substrate and product binding inside a stimuli-responsive coordination cage acting as a singlet oxygen photosensitizer.
Pullen, Sonja; Löffler, Susanne; Platzek, André; Holstein, Julian J.; Clever, Guido H.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9404–9410; doi:10.1039/d0dt01674h

data_7704666
_publ_section_title
;
 Substrate and product binding inside a stimuli-responsive coordination
 cage acting as a singlet oxygen photosensitizer.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9404
_journal_page_last               9410
_journal_paper_doi               10.1039/d0dt01674h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C272 H227 B3 Cl2 F12 N25 O8 Pd4'
_chemical_formula_weight         4730.70
_chemical_properties_physical
Air-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
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_audit_update_record
;
2019-09-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.996
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;
Pilatus 6M fast, High Precision 1-Axis Goniostat with Sta\"ubli sample changing
robot
;
_diffrn_measurement_method       '360\deg \p scan'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator
'double crystal monochromator (Si-111 and Si-113 reflections) '
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         19.847
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_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
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_exptl_crystal_description       plate
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_exptl_crystal_recrystallization_method
'slow vapor diffusion of diethyl ether into an acetonitrile solution of the host-guest complex'
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_refine_ls_number_restraints     1640
_refine_ls_restrained_S_all      2.512
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5570
_refine_ls_wR_factor_ref         0.5754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9176
_reflns_number_total             13615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01674h2.cif
_cod_data_source_block           sl422_sq
_cod_depositor_comments
'Adding full bibliography for 7704666--7704667.cif.'
_cod_original_cell_volume        29786(10)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               7704666
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              21968
_shelx_fab_checksum              12482