Tris(1-phenacyl-2-pyridone) Hydroxonium Tetrafluoroborate, a Hydrogen-Bonded Complex
Zhukov, S. G.; Rybakov, V. B.; Babaev, E. V.; Paseshnichenko, K. A.; Schenk, H.; Acta Crystallographica Section C 53 (1997) 1909–1911; doi:10.1107/S010827019701024X

data_2006864
_publ_section_title
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 Tris(1-phenacyl-2-pyridone) Hydroxonium Tetrafluoroborate, a
 Hydrogen-Bonded Complex
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1909
_journal_page_last               1911
_journal_paper_doi               10.1107/S010827019701024X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '3 C13 H11 N O2, H3 O1 1+, B F4 1-'
_chemical_formula_moiety         'C39 H36 N3 O7 1+, B F4 1-'
_chemical_formula_structural     '(H3 O (C13 H11 N O2)3) (B F4)'
_chemical_formula_sum            'C39 H36 B F4 N3 O7'
_chemical_formula_weight         745.52
_chemical_name_systematic
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tris[1-(2-phenyl-2-oxoethyl)pyridone-2] hydroxonium tetrafluoroborate
complex
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.020(2)
_cell_length_b                   14.020(2)
_cell_length_c                   33.005(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      15.4
_cell_volume                     5618.3(14)
_computing_cell_refinement
;
CAD-4 Software
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_computing_data_collection
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            2724
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.154
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.051P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.130
_refine_ls_wR_factor_obs         .102
_reflns_number_observed          1355
_reflns_number_total             2724
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1311.cif
_cod_data_source_block           bf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.051P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.051P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C39 H36 B1 F4 N3 O7'
_cod_database_code               2006864