#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:22 +0100 (mar 22 de mar de 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307499
loop_
_publ_author_name
'Charlotte N. Burress'
'Martha I. Bodine'
'Oussama Elbjeirami'
'Joseph H. Reibenspies'
'Mohammad A. Omary'
'François P. Gabbaï'
_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            'C24 H10 F10 Hg'
_chemical_formula_weight         688.91
_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                90.13(3)
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                102.75(3)
_cell_formula_units_Z            1
_cell_length_a                   6.3754(13)
_cell_length_b                   8.0460(16)
_cell_length_c                   10.918(2)
_cell_measurement_temperature    293(2)
_cell_volume                     533.5(2)
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4739
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    7.309
_exptl_absorpt_correction_T_min  0.660439
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.115
_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     165
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0323
_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/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2378
_reflns_number_total             2498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061998nsi20061006_062426.cif
_cod_data_source_block           sad
_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        533.54(18)
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4307499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 1.0000 0.5000 0.5000 0.05060(10) Uani 1 2 d S . .
F2 F 1.2424(4) 0.7446(4) 0.3206(3) 0.0754(8) Uani 1 1 d . . .
F3 F 1.0943(6) 0.8632(5) 0.0955(3) 0.0898(10) Uani 1 1 d . . .
F4 F 0.6578(6) 0.7838(5) -0.0098(3) 0.0945(11) Uani 1 1 d . . .
F5 F 0.3712(5) 0.5828(5) 0.1064(3) 0.0865(10) Uani 1 1 d . . .
F6 F 0.5185(5) 0.4632(4) 0.3321(3) 0.0806(9) Uani 1 1 d . . .
C1 C 0.8835(7) 0.5979(5) 0.3321(4) 0.0494(10) Uani 1 1 d . . .
C2 C 1.0240(8) 0.7004(6) 0.2685(4) 0.0550(11) Uani 1 1 d . . .
C3 C 0.9511(9) 0.7638(6) 0.1536(5) 0.0604(12) Uani 1 1 d . . .
C4 C 0.7316(9) 0.7237(7) 0.1006(4) 0.0629(13) Uani 1 1 d . . .
C5 C 0.5878(8) 0.6221(7) 0.1610(5) 0.0623(13) Uani 1 1 d . . .
C6 C 0.6655(8) 0.5624(6) 0.2744(4) 0.0543(11) Uani 1 1 d . . .
C7 C 0.9613(7) 0.0369(5) 0.4397(4) 0.0490(10) Uani 1 1 d . . .
C8 C 1.1074(8) 0.1331(7) 0.3737(5) 0.0659(13) Uani 1 1 d . . .
H8A H 1.2580 0.1534 0.4068 0.10(2) Uiso 1 1 d R . .
C9 C 1.0350(9) 0.1988(7) 0.2613(5) 0.0713(14) Uani 1 1 d . . .
H9A H 1.1365 0.2631 0.2200 0.090(19) Uiso 1 1 d R . .
C10 C 0.8163(9) 0.1720(7) 0.2077(6) 0.0693(14) Uani 1 1 d . . .
H10A H 0.7682 0.2152 0.1305 0.076(17) Uiso 1 1 d R . .
C11 C 0.6683(9) 0.0803(8) 0.2707(5) 0.0726(15) Uani 1 1 d . . .
H11A H 0.5181 0.0611 0.2365 0.084(17) Uiso 1 1 d R . .
C12 C 0.7394(8) 0.0148(7) 0.3833(5) 0.0674(14) Uani 1 1 d . . .
H12A H 0.6357 -0.0463 0.4247 0.086(18) Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.05492(16) 0.04915(15) 0.04362(15) 0.00873(10) 0.00241(10) 0.01072(10)
F2 0.0509(15) 0.093(2) 0.076(2) 0.0159(16) 0.0078(14) 0.0083(14)
F3 0.098(2) 0.102(3) 0.078(2) 0.0371(19) 0.0399(19) 0.0204(19)
F4 0.116(3) 0.119(3) 0.0520(18) 0.0280(18) 0.0017(18) 0.050(2)
F5 0.0653(18) 0.105(2) 0.076(2) -0.0007(18) -0.0171(15) 0.0201(17)
F6 0.0600(17) 0.085(2) 0.084(2) 0.0229(17) 0.0071(15) -0.0018(15)
C1 0.059(3) 0.044(2) 0.043(2) 0.0079(18) 0.002(2) 0.0150(19)
C2 0.057(3) 0.057(3) 0.050(3) 0.009(2) 0.009(2) 0.013(2)
C3 0.071(3) 0.062(3) 0.054(3) 0.015(2) 0.021(2) 0.021(2)
C4 0.086(4) 0.068(3) 0.039(2) 0.010(2) 0.004(2) 0.036(3)
C5 0.059(3) 0.066(3) 0.056(3) -0.001(2) -0.007(2) 0.020(2)
C6 0.059(3) 0.045(2) 0.055(3) 0.004(2) 0.006(2) 0.012(2)
C7 0.045(2) 0.050(2) 0.051(3) -0.006(2) 0.0116(19) 0.0090(18)
C8 0.049(3) 0.073(3) 0.071(3) 0.008(3) 0.014(2) 0.003(2)
C9 0.067(3) 0.076(4) 0.070(4) 0.011(3) 0.027(3) 0.002(3)
C10 0.069(3) 0.069(3) 0.067(3) 0.010(3) 0.012(3) 0.013(3)
C11 0.052(3) 0.090(4) 0.072(4) 0.008(3) 0.003(3) 0.019(3)
C12 0.045(2) 0.088(4) 0.067(3) 0.010(3) 0.015(2) 0.006(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Hg1 C1 180.000(1) 2_766 . ?
C6 C1 C2 115.7(4) . . ?
C6 C1 Hg1 122.9(3) . . ?
C2 C1 Hg1 121.4(3) . . ?
F2 C2 C1 119.3(4) . . ?
F2 C2 C3 118.0(4) . . ?
C1 C2 C3 122.7(4) . . ?
F3 C3 C4 120.6(5) . . ?
F3 C3 C2 120.4(5) . . ?
C4 C3 C2 118.9(4) . . ?
F4 C4 C3 119.9(5) . . ?
F4 C4 C5 120.2(5) . . ?
C3 C4 C5 119.9(4) . . ?
F5 C5 C6 121.5(5) . . ?
F5 C5 C4 118.9(5) . . ?
C6 C5 C4 119.5(4) . . ?
F6 C6 C5 118.0(4) . . ?
F6 C6 C1 118.7(4) . . ?
C5 C6 C1 123.3(5) . . ?
C12 C7 C8 115.1(5) . . ?
C12 C7 C7 122.9(5) . 2_756 ?
C8 C7 C7 122.0(5) . 2_756 ?
C9 C8 C7 121.7(5) . . ?
C10 C9 C8 121.5(5) . . ?
C9 C10 C11 118.3(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C7 122.8(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C1 2.056(4) 2_766 ?
Hg1 C1 2.056(4) . ?
F2 C2 1.356(5) . ?
F3 C3 1.340(6) . ?
F4 C4 1.333(5) . ?
F5 C5 1.351(5) . ?
F6 C6 1.353(5) . ?
C1 C6 1.367(6) . ?
C1 C2 1.379(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.363(7) . ?
C4 C5 1.366(8) . ?
C5 C6 1.364(7) . ?
C7 C12 1.392(6) . ?
C7 C8 1.397(7) . ?
C7 C7 1.480(9) 2_756 ?
C8 C9 1.369(8) . ?
C9 C10 1.364(8) . ?
C10 C11 1.369(8) . ?
C11 C12 1.368(8) . ?
