#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322527.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_4322527
loop_
_publ_author_name
'Kulbinder K. Banger'
'Alan K. Brisdon'
'Paul T. Brain'
'Simon Parsons'
'David W. H. Rankin'
'Heather E. Robertson'
'Bruce A. Smart'
'Michael Bühl'
_publ_section_title
;
 Experimental and Theoretical Studies of Bis(perfluorovinyl)mercury,
 Hg(CF=CF2)2: Synthesis, Characterization, and Structure in the Gaseous
 and Crystalline Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5894
_journal_page_last               5900
_journal_paper_doi               10.1021/ic991018h
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C4 Hg F6 '
_chemical_formula_sum            'C4 F6 Hg'
_chemical_formula_weight         362.62
_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_primary     inspection
_audit_creation_date             96-11-02
_audit_creation_method           CRYSTALS
_cell_angle_alpha                104.57(5)
_cell_angle_beta                 109.32(6)
_cell_angle_gamma                107.16(6)
_cell_formula_units_Z            1.00
_cell_length_a                   4.956(4)
_cell_length_b                   5.733(4)
_cell_length_c                   6.394(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    110
_cell_measurement_theta_max      21
_cell_measurement_theta_min      7
_cell_volume                     151.0(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4 (Stoe and Cie, 1990a)'
_computing_data_reduction        'Stoe REDU4 (Stoe and Cie, 1990b)'
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      110
_diffrn_measurement_device       'Stoe Stadi-4 diffractometer'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3656
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        2.70
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.53
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    3.99
_exptl_crystal_description       ' cylinder '
_exptl_crystal_F_000             154.96
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.67
_refine_diff_density_min         -2.40
_refine_ls_extinction_coef       0.8(6)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1220
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         914
_refine_ls_R_factor_obs          0.0241
_refine_ls_shift/esd_max         0.014979
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0261
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              7
_reflns_limit_k_min              -8
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_observed          914
_reflns_number_total             914
_reflns_observed_criterion       >2.00sigma(I)
_cod_data_source_file            ic991018h.cif
_cod_data_source_block           c2f3hg
_cod_original_cell_volume        151.03
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C4 Hg F6 '
_cod_database_code               4322527
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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 0.0209(2) 0.0187(1) 0.0177(1) 0.01069(9) 0.00675(9) 0.00868(9)
C1 0.026(2) 0.025(2) 0.023(2) 0.014(2) 0.012(2) 0.013(2)
F1 0.033(2) 0.043(2) 0.036(2) 0.024(1) 0.020(1) 0.024(1)
C2 0.031(2) 0.024(2) 0.024(2) 0.013(2) 0.013(2) 0.012(2)
F2 0.042(2) 0.034(2) 0.029(1) 0.020(1) 0.019(1) 0.012(1)
F3 0.056(2) 0.031(2) 0.038(2) 0.021(1) 0.028(2) 0.028(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
HG1 0.0000 0.0000 0.0000 0.0179 1.0000 Uani
C1 0.211(1) 0.131(1) -0.1909(8) 0.0223 1.0000 Uani
F1 0.3881(9) 0.0127(8) -0.2557(7) 0.0301 1.0000 Uani
C2 0.192(1) 0.324(1) -0.2628(9) 0.0245 1.0000 Uani
F2 0.3306(9) 0.4104(7) -0.3830(7) 0.0305 1.0000 Uani
F3 0.028(1) 0.4587(7) -0.2171(7) 0.0316 1.0000 Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'F   ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 International_Tables_Vol_IV_Table_2.2B
'Hg  ' -3.0840 9.2230 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676
38.3246 12.6089 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . HG1 . C1 2_555 180 no
HG1 . C1 . F1 . 118.4(3) no
HG1 . C1 . C2 . 125.4(4) no
F1 . C1 . C2 . 116.3(4) no
C1 . C2 . F2 . 125.4(5) no
C1 . C2 . F3 . 124.2(5) no
F2 . C2 . F3 . 110.4(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
HG1 . C1 . 1.998(5) no
HG1 . C1 2_555 1.998(5) no
C1 . F1 . 1.362(6) yes
C1 . C2 . 1.312(6) yes
C2 . F2 . 1.286(6) yes
C2 . F3 . 1.324(6) yes
