Reversible Intramolecular Cycloaddition of Phosphaalkene to an Arene Ring.
Liu, Liu Leo; Zhou, Jiliang; Cao, Levy L.; Kim, Youngsuk; Stephan, Douglas W.; Journal of the American Chemical Society 141 (2019) 8083–8087; doi:10.1021/jacs.9b03721

data_4127225
_publ_section_title
;
 Reversible Intramolecular Cycloaddition of Phosphaalkene to an Arene
 Ring.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8083
_journal_page_last               8087
_journal_paper_doi               10.1021/jacs.9b03721
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C36.5 H59 N P S'
_chemical_formula_weight         574.87
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_theta_min      2.42
_cell_volume                     3221.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep 3'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1178
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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^)+(0.0764P)^2^+2.2315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03721_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4127223--4127226.cif.'
_cod_original_formula_sum        'C36.50 H59 N P S'
_cod_database_code               4127225
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