Selective Binding of the Keto Form of Acetylacetone by Cyclic Trimeric Perfluoro-o-phenylenemercury. Quantitative Shift of the Keto−Enol Equilibrium in Acetylacetone Toward Its Keto Form Stabilized by the Complexation
Tikhonova, Irina A.; Yakovenko, Andrey A.; Tugashov, Kirill I.; Dolgushin, Fedor M.; Novikov, Valentin V.; Antipin, Mikhail Yu.; Shur, Vladimir B.; Organometallics 25 (2006) 6155–; doi:10.1021/om060556g

data_4074325
_publ_section_title
;
 Selective Binding of the Keto Form of Acetylacetone by Cyclic Trimeric
 Perfluoro-o-phenylenemercury. Quantitative Shift of the Keto&#x2212;Enol
 Equilibrium in Acetylacetone Toward Its Keto Form Stabilized by the
 Complexation
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6155
_journal_paper_doi               10.1021/om060556g
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C18 F12 Hg3, 0.5(C5 H8 O2)'
_chemical_formula_sum            'C20.5 H4 F12 Hg3 O'
_chemical_formula_weight         1096.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.5187(13)
_cell_length_b                   14.2738(7)
_cell_length_c                   13.8951(7)
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.6
_cell_volume                     4344.0(4)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22109
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    21.269
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.394
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0486
_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 w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+76.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                3941
_reflns_number_total             6284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om060556gsi20060626_073457.cif
_cod_data_source_block           hg3oan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C41 H8 F24 Hg6 O2'
_cod_original_formula_weight         2192.01
_cod_original_formula_moiety         'C41 H8 F24 Hg6 O2'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4074325