<i>O</i>-Phenyl (triphenylphosphoniomethyl)phosphonate phenol solvate: supramolecular structure generated by O—H···O, C—H···O and C—H···π(arene) hydrogen bonds
Chęcińska, Lilianna; Rybarczyk-Pirek, Agnieszka J.; Kudzin, Zbigniew H.; Okruszek, Andrzej; Acta Crystallographica Section C 63 (2007) o504–o506; doi:10.1107/S0108270107032453

data_2016163
_publ_section_title
;
 <i>O</i>-Phenyl (triphenylphosphoniomethyl)phosphonate phenol solvate:
 supramolecular structure generated by O---H&#x00B7;&#x00B7;&#x00B7;O,
 C---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds
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_journal_coeditor_code           SK3145
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o504
_journal_page_last               o506
_journal_paper_doi               10.1107/S0108270107032453
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H22 O3 P2, C6 H6 O'
_chemical_formula_moiety         'C25 H22 O3 P2, C6 H6 O'
_chemical_formula_sum            'C31 H28 O4 P2'
_chemical_formula_weight         526.47
_chemical_name_systematic
;
<i>O</i>-phenyl triphenylphosphoniummethylenephosphonate phenol solvate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.78(2)
_cell_angle_beta                 80.07(2)
_cell_angle_gamma                78.35(2)
_cell_formula_units_Z            2
_cell_length_a                   9.793(2)
_cell_length_b                   10.170(2)
_cell_length_c                   14.374(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.09
_cell_measurement_theta_min      12.57
_cell_volume                     1374.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1989)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6644
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        1.58
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      1.271
_exptl_crystal_density_method
;
flotation in xylene, bromobenzene, heptane & toluene
;
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [1.00000exp(2.00(sin\q/\l)^2^)]/[\s^2^(Fo^2^)+(0.0410P)^2^]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ ]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4137
_reflns_number_total             6293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3145.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016163
_cod_database_fobs_code          2016163