Binding of Dienophiles by Macrocyclic Multidentate Lewis Acids. Synthesis and X-ray Crystal Structure Determination of Unusual Complexes of Cyclic Trimeric Perfluoro-o-phenylenemercury withp-Benzoquinone and Maleic Anhydride
Tikhonova, Irina A.; Dolgushin, Fedor M.; Yakovenko, Andrey A.; Tugashov, Kirill I.; Petrovskii, Pavel V.; Furin, Georgy G.; Shur, Vladimir B.; Organometallics 24 (2005) 3395–; doi:10.1021/om0490738

data_4075669
_publ_section_title
;
 Binding of Dienophiles by Macrocyclic Multidentate Lewis Acids. Synthesis
 and X-ray Crystal Structure Determination of Unusual Complexes of Cyclic
 Trimeric Perfluoro-o-phenylenemercury withp-Benzoquinone and Maleic
 Anhydride
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3395
_journal_paper_doi               10.1021/om0490738
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C42 H4 F24 Hg6 O2'
_chemical_formula_weight         2199.99
_chemical_name_systematic
; 
 ? 
;
_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                87.828(2)
_cell_angle_beta                 76.033(2)
_cell_angle_gamma                65.899(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4166(8)
_cell_length_b                   10.8851(10)
_cell_length_c                   11.6734(10)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.5
_cell_volume                     1057.45(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12735
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    21.844
_exptl_absorpt_correction_T_max  0.123
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.269
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3363
_reflns_number_total             6128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om0490738si20041125_113517.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4075669