Regulating iminophosphorane PN bond reactivity through geometric constraints with cage-shaped triarylphosphines.
Hu, Lei; Chakraborty, Sayandip; Tumanov, Nikolay; Wouters, Johan; Robiette, Raphaël; Berionni, Guillaume; Chemical communications (Cambridge, England) 60 (2024) 7073–7076; doi:10.1039/d4cc01868k

data_7133203
_publ_section_title
;
 Regulating iminophosphorane P&#xe001;N bond reactivity through geometric
 constraints with cage-shaped triarylphosphines.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7073
_journal_page_last               7076
_journal_paper_doi               10.1039/d4cc01868k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C19 H13 P S'
_chemical_formula_sum            'C19 H13 P S'
_chemical_formula_weight         304.32
_chemical_name_common            'phosphatriptycene sulfide'
_chemical_name_systematic        'phosphatriptycene sulfide'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
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_audit_update_record
;
2024-04-10 deposited with the CCDC.	2024-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.8127(3)
_cell_measurement_reflns_used    9939
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_cell_volume                     3049.35(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
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_diffrn_radiation_monochromator  'multilayer mirror'
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_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.738
_diffrn_reflns_theta_max         66.738
_diffrn_reflns_theta_min         4.506
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_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.130
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_refine_diff_density_max         0.281
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0338
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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^)+(0.0398P)^2^+2.6173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2431
_reflns_number_total             2701
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7133202--7133219.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7133203
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.715
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_shelx_res_checksum              65423
_shelx_hkl_checksum              9919