Supramolecular Stabilization of α,ω-Diphenylpolyynes by Complexation to the Tridentate Lewis Acid [o-C6F4Hg]3
Taylor, Thomas J.; Gabbaï, François P.; Organometallics 25 (2006) 2143–; doi:10.1021/om060186w

data_4075286
_publ_section_title
;
 Supramolecular Stabilization of \a,\w-Diphenylpolyynes by Complexation to
 the Tridentate Lewis Acid [o-C6F4Hg]3
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2143
_journal_paper_doi               10.1021/om060186w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C52 H10 F24 Hg6'
_chemical_formula_weight         2294.14
_chemical_name_common            Ph(CC)2Ph-2[(o-C6F4Hg)3]
_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                68.33(3)
_cell_angle_beta                 78.31(3)
_cell_angle_gamma                83.00(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0887(18)
_cell_length_b                   10.574(2)
_cell_length_c                   13.650(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1192.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6872
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    19.380
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.342430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.065
_refine_diff_density_max         4.300
_refine_diff_density_min         -4.879
_refine_diff_density_rms         0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0599
_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^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                2989
_reflns_number_total             3346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060186wsi20060225_112836.cif
_cod_data_source_block           2
_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        1192.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075286