The reactivity of acyl chlorides towards sodium phosphaethynolate, Na(OCP): a mechanistic case study
Heift, Dominikus; Benkő, Zoltán; Suter, Riccardo; Verel, René; Grützmacher, Hansjörg; Chem. Sci. 7 (2016) 6125–; doi:10.1039/C6SC01269H

data_1543491
_publ_section_title
;
 The reactivity of acyl chlorides towards sodium phosphaethynolate,
 Na(OCP): a mechanistic case study
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              6125
_journal_paper_doi               10.1039/C6SC01269H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C21 H22 O2 P2 S'
_chemical_formula_sum            'C21 H22 O2 P2 S'
_chemical_formula_weight         400.38
_chemical_melting_point          389
_chemical_name_systematic
1-thio-2,4-diphospholo-5-mesityl-3-mesitoylester
_chemical_properties_physical
'Air-sensitive, Oxygen-sensitive, Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_audit_update_record
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2016-02-19 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                80.076(9)
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_diffrn_measurement_device       'kappa-stage diffractometer'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       9
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
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'Re-crystallisation from solvent: toluene'
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'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            c6sc01269h2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '389 K' was changed to '389' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543489--1543491.cif.
;
_cod_original_cell_volume        1017.46(17)
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C15(H15), C19(H19)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              68630
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'