Enhancement of External Spin-Orbit Coupling Effects Caused by Metal-Metal Cooperativity
Charlotte N. Burress; Martha I. Bodine; Oussama Elbjeirami; Joseph H. Reibenspies; Mohammad A. Omary; François P. Gabbaï; Inorganic Chemistry 46 (2007) 1388–1395; doi:10.1021/ic061998n

data_4307500
_publ_section_title
;
Enhancement of External Spin-Orbit Coupling Effects Caused by
Metal-Metal Cooperativity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1388
_journal_page_last               1395
_journal_paper_doi               10.1021/ic061998n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H10 F10 Hg'
_chemical_formula_weight         700.92
_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                91.37(3)
_cell_angle_beta                 107.29(3)
_cell_angle_gamma                108.90(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0988(14)
_cell_length_b                   8.1504(16)
_cell_length_c                   10.740(2)
_cell_measurement_temperature    293(2)
_cell_volume                     556.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    7.012
_exptl_absorpt_correction_T_max  0.2275
_exptl_absorpt_correction_T_min  0.2275
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0457
_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 
 [0.00000+1.00000exp(1.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0280P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1649
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061998nsi20061006_062444.cif
_cod_data_source_block           wsad
_cod_original_cell_volume        556.34(19)
_cod_database_code               4307500