Methyl substituted benzene adducts of trimeric perfluoro-o-phenylene mercury
Mason R. Haneline; Julie B. King; François P. Gabbaï; Dalton Trans.  (2003) 2686–2690; doi:10.1039/b304023b

data_7013072
_publ_section_title
;
 Methyl substituted benzene adducts of trimeric perfluoro-o-phenylene
 mercury
;
_journal_issue                   13
_journal_name_full               'Dalton Trans.'
_journal_page_first              2686
_journal_page_last               2690
_journal_paper_doi               10.1039/b304023b
_journal_year                    2003
_chemical_formula_sum            'C27 H12 F12 Hg3'
_chemical_formula_weight         1166.14
_chemical_name_common            (o-C6F4Hg)3-1,3,5(CH3)3(C6H3)
_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                 96.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.453(3)
_cell_length_b                   7.3780(15)
_cell_length_c                   22.030(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2657.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29640
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    17.391
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.252773
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.708
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4633
_reflns_number_total             6307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304023b.txt
_cod_data_source_block           compound_6
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013072