Complexation of [12]Crown-4, [18]Crown-6, and 1,3,5-Trioxane with Cyclic Trimeric Perfluoro-o-phenylenemercury. Synthesis and Structures of the First Complexes of Crown Ethers with an Anticrown
Tikhonova, Irina A.; Gribanyov, Dmitry A.; Tugashov, Kirill I.; Dolgushin, Fedor M.; Smol’yakov, Alexandr F.; Peregudov, Alexandr S.; Klemenkova, Zinaida S.; Shur, Vladimir B.; Organometallics 28 (2009) 6567–; doi:10.1021/om900626j

data_4070139
_publ_section_title
;
 Complexation of [12]Crown-4, [18]Crown-6, and 1,3,5-Trioxane with Cyclic
 Trimeric Perfluoro-o-phenylenemercury. Synthesis and Structures of the
 First Complexes of Crown Ethers with an Anticrown
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6567
_journal_paper_doi               10.1021/om900626j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C44 H20 F24 Hg6 O6'
_chemical_formula_sum            'C44 H20 F24 Hg6 O6'
_chemical_formula_weight         2304.14
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.8890(10)
_cell_angle_beta                 104.5110(10)
_cell_angle_gamma                103.5090(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8129(3)
_cell_length_b                   10.8204(3)
_cell_length_c                   12.4980(5)
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.13
_cell_measurement_theta_min      2.24
_cell_volume                     1198.03(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47818
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    19.294
_exptl_absorpt_correction_T_max  0.391
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+1.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                7454
_reflns_number_total             8311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900626j_si_001.cif
_cod_data_source_block           sr
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1198.02(7)
_cod_database_code               4070139