Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle Framework: Pd<sup>II</sup>-Mediated Olefin Migration over [2+2] Cycloaddition.
Yonezawa, Hirotaka; Tashiro, Shohei; Shiraogawa, Takafumi; Ehara, Masahiro; Shimada, Rintaro; Ozawa, Takeaki; Shionoya, Mitsuhiko; Journal of the American Chemical Society 140 (2018) 16610–16614; doi:10.1021/jacs.8b08534

data_4133113
_publ_section_title
;
 Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle
 Framework: Pd<sup>II</sup>-Mediated Olefin Migration over [2+2]
 Cycloaddition.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16610
_journal_page_last               16614
_journal_paper_doi               10.1021/jacs.8b08534
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C91.55 H103.3 Cl12 N15.77 O3.99 Pd6'
_chemical_formula_sum            'C91.55 H103.3 Cl12 N15.77 O3.99 Pd6'
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_atom_sites_solution_hydrogens   geom
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_cell_measurement_theta_min      1.91
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_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0673
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_T_min  0.499
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       platelet
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         32845
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_refine_ls_restrained_S_all      1.149
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+592.9871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3404
_refine_ls_wR_factor_ref         0.3501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26489
_reflns_number_total             32845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08534_si_005.cif
_cod_data_source_block           azobenzene@MMF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C91.55 H103.30 Cl12 N15.77 O3.99 Pd6'
_cod_database_code               4133113
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              10069
_shelx_hkl_checksum              68633
_shelx_fab_checksum              45422