P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor
Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G.; The Journal of Physical Chemistry C  (2018) –; doi:10.1021/acs.jpcc.7b11299

data_1548664
_publ_section_title
;
 P&#x2550;O Moiety as an Ambidextrous Hydrogen Bond Acceptor
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.7b11299
_journal_year                    2018
_chemical_formula_moiety         'C18 H15 O P, C H5 O3 P'
_chemical_formula_sum            'C19 H20 O4 P2'
_chemical_formula_weight         374.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-21
_audit_creation_method
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Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_cell_angle_alpha                90
_cell_angle_beta                 106.3638(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0211(2)
_cell_length_b                   12.49990(13)
_cell_length_c                   18.0180(3)
_cell_measurement_reflns_used    11774
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4810
_cell_measurement_theta_min      4.4140
_cell_volume                     3678.26(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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;
  1 omega  -68.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939   57.0000  -90.0000 98

  2 omega -110.00  -11.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -20.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939  -99.0000   30.0000 97

  4 omega   69.00  126.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -61.0000 -180.0000 57

  5 omega   35.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   60.0000 34

  6 omega   24.00   49.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -150.0000 25

  7 omega   91.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000    0.0000 67

  8 omega   29.00   68.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -30.0000 39

  9 omega   38.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000 -150.0000 76

 10 omega   32.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000    0.0000 81

 11 omega   29.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -180.0000 36

 12 omega   80.00  137.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000   30.0000 57

 13 omega   32.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   90.0000 88

 14 omega   38.00   65.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -61.0000 -180.0000 27

 15 omega   59.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -150.0000 50

 16 omega   73.00  143.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -120.0000 70

 17 omega   74.00  148.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -60.0000 74

 18 omega   33.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 44

 19 omega -120.00   -7.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -77.0000   30.0000 113

 20 omega -115.00  -59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939 -148.0000   13.0000 56

 21 omega   15.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   37.0000 -120.0000 102

 22 omega    7.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   77.0000  -60.0000 113

 23 omega   77.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   90.0000 81

 24 omega   79.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -150.0000 79

 25 omega   77.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000   60.0000 81

 26 omega   32.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 45

 27 omega   76.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000  150.0000 82

 28 omega   78.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   54.0000   25.0000 80

 29 omega   79.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  -60.0000 79

 30 omega   73.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  150.0000 85

 31 omega   23.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000    0.0000 86

 32 omega   77.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -30.0000 81

 33 omega   73.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 85

 34 omega   32.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -60.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_31      -0.0380281000
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_diffrn_orient_matrix_UB_33      0.0677672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0154
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_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+2.5329P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b11299_si_002.cif
_cod_data_source_block           sample2
_cod_database_code               1548664
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C19 H20 P2 O3'
_shelx_estimated_absorpt_t_max   0.854
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C2(H2), C16(H16), C10(H10), C6(H6), C17(H17), C3(H3), C15(H15), C8(H8),
 C4(H4), C12(H12), C11(H11), C5(H5), C14(H14), C18(H18), C9(H9)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              87434
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_olex2_date_sample_data_collection 2014-11-12
_olex2_submission_special_instructions 'No special instructions were received'