Complexation of [9]Thiacrown-3 and 1,3,5-Trithiane with Cyclic Trimeric Perfluoro-o-phenylenemercury. Synthesis and Structures of the First Complexes of Crown Compounds with an Anticrown
Tikhonova, Irina A.; Tugashov, Kirill I.; Dolgushin, Fedor M.; Petrovskii, Pavel V.; Shur, Vladimir B.; Organometallics 26 (2007) 5193–; doi:10.1021/om700526w

data_4073678
_publ_section_title
;
 Complexation of [9]Thiacrown-3 and 1,3,5-Trithiane with Cyclic Trimeric
 Perfluoro-o-phenylenemercury. Synthesis and Structures of the First
 Complexes of Crown Compounds with an Anticrown
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5193
_journal_paper_doi               10.1021/om700526w
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C21 H6 F12 Hg3 S3'
_chemical_formula_sum            'C21 H6 F12 Hg3 S3'
_chemical_formula_weight         1184.21
_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                98.782(2)
_cell_angle_beta                 103.749(2)
_cell_angle_gamma                90.145(2)
_cell_formula_units_Z            8
_cell_length_a                   10.5723(10)
_cell_length_b                   21.781(2)
_cell_length_c                   21.997(2)
_cell_measurement_reflns_used    6140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.20
_cell_volume                     4858.6(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89649
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    19.275
_exptl_absorpt_correction_T_max  0.3077
_exptl_absorpt_correction_T_min  0.0512
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         10.582
_refine_diff_density_min         -4.054
_refine_diff_density_rms         0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         23028
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0586P)^2^+297.2537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                17093
_reflns_number_total             23028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700526w-file004.cif
_cod_data_source_block           s3
_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_original_cell_volume        4858.5(8)
_cod_database_code               4073678