Coordination of Nitroxide and Nitronyl-nitroxide Organic Radicals to Trimeric Perfluoro-o-phenylene Mercury
Mason R. Haneline; François P. Gabbaï; Inorganic Chemistry 44 (2005) 6248–6255; doi:10.1021/ic050528a

data_4309504
_publ_section_title
;
Coordination of Nitroxide and Nitronyl-nitroxide Organic Radicals to
Trimeric Perfluoro-o-phenylene Mercury
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6248
_journal_page_last               6255
_journal_paper_doi               10.1021/ic050528a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C27 H18 F12 Hg3 N O'
_chemical_formula_weight         1202.19
_chemical_name_common
'trimeric perfluoro-o-phenylene mercury TEMPO adduct'
_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                87.16(3)
_cell_angle_beta                 70.83(3)
_cell_angle_gamma                74.77(3)
_cell_formula_units_Z            2
_cell_length_a                   10.263(2)
_cell_length_b                   12.009(2)
_cell_length_c                   12.669(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1421.9(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8204
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    16.259
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.266545
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.906
_refine_diff_density_min         -3.468
_refine_diff_density_rms         0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0200P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3520
_reflns_number_total             3989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050528asi20050404_043952.cif
_cod_data_source_block           f
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1421.9(5)
_cod_database_code               4309504