Geometrically enforced donor-facilitated dehydrocoupling leading to an isolable arsanylidine-phosphorane.
Chalmers, Brian A.; Bühl, Michael; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Kilian, Petr; Journal of the American Chemical Society 136 (2014) 6247–6250; doi:10.1021/ja502625z

data_4121711
_publ_section_title
;
 Geometrically enforced donor-facilitated dehydrocoupling leading to an
 isolable arsanylidine-phosphorane.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6247
_journal_page_last               6250
_journal_paper_doi               10.1021/ja502625z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C18 H22 As P'
_chemical_formula_sum            'C18 H22 As P'
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.803(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.500(4)
_cell_length_b                   11.912(3)
_cell_length_c                   18.070(5)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.11
_cell_volume                     3249.5(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.333
_diffrn_reflns_theta_min         2.178
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
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_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0684P)^2^+4.7564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                4279
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja502625z_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4121710--4121714.cif.'
_cod_original_cell_volume        3249.5(14)
_cod_database_code               4121711