Structural and photophysical studies of phenanthrene adducts involving C6F5HgCl and [o-C6F4Hg]3.
Taylor, Thomas J.; Burress, Charlotte N.; Pandey, Laxman; Gabbaï, François P; Dalton transactions (Cambridge, England : 2003)  (2006) 4654–4656; doi:10.1039/b611564k

data_7007846
_publ_section_title
;
 Structural and photophysical studies of phenanthrene adducts involving
 C6F5HgCl and [o-C6F4Hg]3.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4654
_journal_page_last               4656
_journal_paper_doi               10.1039/b611564k
_journal_year                    2006
_chemical_formula_moiety         'Cl Hg C6 F5, C14 H10'
_chemical_formula_sum            'C20 H10 Cl F5 Hg'
_chemical_formula_weight         581.32
_chemical_name_common            pentafluorophenylHgCl/phenanthrene
_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                86.437(3)
_cell_angle_beta                 85.845(4)
_cell_angle_gamma                80.699(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8616(13)
_cell_length_b                   7.0831(15)
_cell_length_c                   17.709(4)
_cell_measurement_temperature    110(2)
_cell_volume                     846.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1806
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4319
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    9.308
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.176868
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.093
_refine_diff_density_min         -3.379
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                2282
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611564k.txt
_cod_data_source_block           lwersad2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007846