Simultaneous External and Internal Heavy-Atom Effects in Binary Adducts of 1-Halonaphthalenes with Trinuclear Perfluoro-ortho-phenylene Mercury(II): A Structural and Photophysical Study
Elbjeirami, O.; Burress, C.N.; Gabbai, F.P.; Omary, M.A.; Journal of Physical Chemistry C 111 (2007) 9522–; doi:10.1021/jp070110t

data_1505076
_publ_section_title
;
 Simultaneous External and Internal Heavy-Atom Effects in Binary Adducts
 of 1-Halonaphthalenes with Trinuclear Perfluoro-ortho-phenylene
 Mercury(II): A Structural and Photophysical Study
;
_journal_issue                   26
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              9522
_journal_paper_doi               10.1021/jp070110t
_journal_volume                  111
_journal_year                    2007
_chemical_formula_sum            'C28 H7 F12 Hg3 I'
_chemical_formula_weight         1300.01
_chemical_name_common            {[(o-C6F4Hg)3][C10H7I]}
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.993(3)
_cell_length_b                   7.5544(15)
_cell_length_c                   22.787(5)
_cell_measurement_temperature    110(2)
_cell_volume                     2723.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22349
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    18.107
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.821
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0100P)^2^+141.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                4916
_reflns_number_total             6517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp070110tsi20070111_012605.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2723.3(9)
_cod_original_sg_symbol_H-M      P(2)1/c
_cod_database_code               1505076