Three-centre hydrogen bonds in triphenylphosphine oxide–hydroquinone (1/1)
Moreno-Fuquen, Rodolfo; Valderrama-N, Jaime; Shankland, Kenneth; Fabbiani, Francesa P. A.; Markvardsen, Anders J.; Acta Crystallographica Section E 64 (2008) o367–o367; doi:10.1107/S1600536807067414

data_2217527
_publ_section_title
;
 Three-centre hydrogen bonds in triphenylphosphine oxide--hydroquinone
 (1/1)
;
_journal_coeditor_code           HG2360
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o367
_journal_page_last               o367
_journal_paper_doi               10.1107/S1600536807067414
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H15 O P, C6 H6 O2'
_chemical_formula_moiety         'C18 H15 O P, C6 H6 O2'
_chemical_formula_sum            'C24 H21 O3 P'
_chemical_formula_weight         388.38
_chemical_melting_point          425.0(10)
_chemical_name_systematic
;
triphenylphosphine oxide--hydroquinone (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.157(7)
_cell_angle_beta                 73.826(6)
_cell_angle_gamma                62.83(2)
_cell_formula_units_Z            2
_cell_length_a                   8.927(4)
_cell_length_b                   9.3576(10)
_cell_length_c                   14.459(4)
_cell_measurement_reflns_used    6084
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.51
_cell_volume                     1004.6(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w and \p'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[empirical absorption correction using spherical harmonics, implemented in
SCALE3 ABSPACK scaling algorithm (Oxford Diffraction, 2006)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                2837
_reflns_number_total             3560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2360.cif
_cod_data_source_block           I
_cod_database_code               2217527
_cod_database_fobs_code          2217527