#------------------------------------------------------------------------------
#$Date: 2021-04-16 12:41:57 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561872.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_1561872
loop_
_publ_author_name
'Mazej, Zoran'
'Goreshnik, Evgeny A.'
_publ_section_title
;
 Synthesis and crystal structures of HgFAsF6, Hg(HF)2(AsF6)2,
 Hg(HF)(AsF6)2 and Hg(AsF6)(SO3F)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              53
_journal_page_last               59
_journal_paper_doi               10.1016/j.jssc.2015.04.025
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'As2 F14 H2 Hg'
_chemical_formula_sum            'As2 F14 H2 Hg'
_chemical_formula_weight         618.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                84.045(5)
_cell_angle_beta                 79.277(5)
_cell_angle_gamma                80.612(6)
_cell_formula_units_Z            1
_cell_length_a                   5.0781(3)
_cell_length_b                   6.6907(5)
_cell_length_c                   7.7135(5)
_cell_measurement_reflns_used    2240
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.0650
_cell_measurement_theta_min      3.8170
_cell_volume                     253.32(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3213
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.8584
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   28.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  -99.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00  -53.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  153.0000 -100.2720 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -48.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  159.0000   45.2134 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00  -41.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  127.0000 -163.0698 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  -13.00   81.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942   37.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   79.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942   37.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -59.00   40.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942  -57.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega  -60.00  -18.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942  -37.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega    4.00   52.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942  -99.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega  -29.00   80.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942   19.0000 -150.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0624364000
_diffrn_orient_matrix_UB_12      0.0270094000
_diffrn_orient_matrix_UB_13      0.0862036000
_diffrn_orient_matrix_UB_21      0.0545619000
_diffrn_orient_matrix_UB_22      0.0925812000
_diffrn_orient_matrix_UB_23      -0.0160273000
_diffrn_orient_matrix_UB_31      -0.1173964000
_diffrn_orient_matrix_UB_32      0.0480806000
_diffrn_orient_matrix_UB_33      -0.0334902000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3772
_diffrn_reflns_theta_full        25.000000
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         3.95
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    21.857
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.0536
_exptl_crystal_description       needle
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.4128
_exptl_crystal_size_mid          0.0853
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.484058
_refine_diff_density_min         -2.282304
_refine_diff_density_rms         0.376546
_refine_ls_d_res_high            0.712945
_refine_ls_d_res_low             5.160686
_refine_ls_goodness_of_fit_ref   1.040967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040967
_refine_ls_R_factor_all          0.037471
_refine_ls_R_factor_gt           0.033779
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+0.9089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085602
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              9
_reflns_limit_k_min              -8
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1161
_reflns_number_total             1249
_reflns_threshold_expression     I>=2u(I)
_iucr_refine_instructions_details
;
TITL CF solution in P-1
CELL 0.71073 5.078075 6.690694 7.713506 84.0454 79.2774 80.6117
ZERR 2 0.000309 0.000482 0.000469 0.0054 0.0051 0.0055
LATT 1

SFAC H F As Hg
UNIT 0 22 2 1


L.S. 4
PLAN  25
ACTA 50
FMAP 2
BOND 
REM <HKL>D:\data\Zoran\Hg_As_1\struct\olex2_Hg_As_1\Hg_As_1.hkl</HKL>
WGHT 0.052575 0.908902
FVAR 4.206271

Hg1   4     1.00000  0.00000  0.00000  10.50000  0.01291  0.01630  0.01584 =
 -0.00197 -0.00393  0.00128 
As1   3     0.37085  0.27344  0.26992  11.00000  0.01069  0.01304  0.00966 =
 -0.00210 -0.00202  0.00049 
F1    2     0.43872  0.50473  0.30084  11.00000  0.03819  0.01448  0.03451 =
 -0.00250 -0.00779 -0.00638 
F2    2     0.63817  0.14969  0.36286  11.00000  0.01818  0.02578  0.02752 =
 0.00142 -0.01285 -0.00251 
F3    2     0.15482  0.26678  0.46828  11.00000  0.02644  0.03159  0.00939 =
 0.00217  0.00296 -0.00049 
F4    2     0.58072  0.27402  0.06571  11.00000  0.01755  0.03388  0.01641 =
 0.00135  0.00388  0.00740 
F5    2     0.29123  0.04131  0.23109  11.00000  0.03113  0.01405  0.02554 =
 -0.00477 -0.01564 -0.00135 
F6    2     0.10200  0.38760  0.16485  11.00000  0.01604  0.02350  0.01636 =
 -0.00275 -0.00463  0.00659 
F7    2     0.85718 -0.22065  0.18232  11.00000  0.03114  0.02901  0.02821 =
 -0.00407 -0.00552  0.00044 
H1    1     10.94444 -10.37500  10.18519  11.00000  0.07796 

HKLF 4
END


REM The information below was added by Olex2.
REM
REM R1 = 0.0338 for 1161 Fo > 4sig(Fo) and 0.0375 for all 1249 data
REM 79 parameters refined using 0 restraints
REM Highest difference peak 2.4841, deepest hole -2.2823
REM Mean Shift 0.0000, Max Shift 0.0000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0375
REM R1_gt = 0.0338
REM wR_ref = 0.0856
REM GOOF = 1.0410
REM Shift_max = 0.0000
REM Shift_mean = 0.0000
REM Reflections_all = 1249
REM Reflections_gt = 1161
REM Parameters = 79
REM Hole = 2.4841
REM Peak = -2.2823
REM Flack = n/a
;
_cod_data_source_file            JSSC-2015-228-53.cif
_cod_data_source_block           Hg_As_1
_cod_database_code               1561872
_chemical_oxdiff_formula         'Hg As2 F14 H2'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Hg1 Hg 1.000000 0.000000 0.000000 0.01516(14) Uani 1.000000 S
As1 As 0.37085(12) 0.27344(9) 0.26992(9) 0.01126(17) Uani 1.000000 .
F1 F 0.4387(10) 0.5047(7) 0.3008(7) 0.0285(11) Uani 1.000000 .
F2 F 0.6382(8) 0.1497(7) 0.3629(6) 0.0230(10) Uani 1.000000 .
F3 F 0.1548(9) 0.2668(7) 0.4683(6) 0.0240(10) Uani 1.000000 .
F4 F 0.5807(8) 0.2740(7) 0.0657(6) 0.0250(10) Uani 1.000000 .
F5 F 0.2912(9) 0.0413(6) 0.2311(6) 0.0222(10) Uani 1.000000 .
F6 F 0.1020(8) 0.3876(7) 0.1649(6) 0.0194(9) Uani 1.000000 .
F7 F 0.8572(10) -0.2206(8) 0.1823(7) 0.0298(11) Uani 1.000000 .
H1 H 0.944440 -0.375000 0.185190 0.08(5) Uiso 1.000000 .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.0129(2) 0.0163(2) 0.0158(2) 0.00128(12) -0.00393(14) -0.00197(14)
As1 0.0107(3) 0.0130(3) 0.0097(4) 0.0005(2) -0.0020(3) -0.0021(3)
F1 0.038(3) 0.014(2) 0.035(3) -0.0064(19) -0.008(2) -0.002(2)
F2 0.018(2) 0.026(2) 0.028(3) -0.0025(17) -0.0128(19) 0.001(2)
F3 0.026(2) 0.032(2) 0.009(2) -0.0005(19) 0.0030(17) 0.0022(19)
F4 0.018(2) 0.034(2) 0.016(2) 0.0074(18) 0.0039(17) 0.001(2)
F5 0.031(2) 0.0140(19) 0.026(3) -0.0014(17) -0.016(2) -0.0048(18)
F6 0.0160(19) 0.024(2) 0.016(2) 0.0066(16) -0.0046(17) -0.0027(18)
F7 0.031(3) 0.029(2) 0.028(3) 0.000(2) -0.006(2) -0.004(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
As 0.07000 2.09310 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Hg -2.27873 9.32619 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 2 0 0.1909 -7.0080 1.9924 -0.0032 0.4911 -0.1979 0.9186
7 -2 0 0.1909 7.0080 -1.9924 0.0032 -0.4911 0.1979 -0.9186
0 2 -10 0.0427 -0.0059 1.9963 -10.0079 -0.8084 0.3449 0.4318
0 -2 10 0.0427 0.0059 -1.9963 10.0079 0.8084 -0.3449 -0.4318
-1 -9 -3 0.0240 -1.0029 -9.0248 -3.0031 -0.4400 -0.8421 -0.2156
1 9 3 0.0240 1.0029 9.0248 3.0031 0.4400 0.8421 0.2156
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
F7 Hg1 F7 180.0 2_755 .
F2 As1 F1 92.9(2) . .
F3 As1 F1 91.3(3) . .
F3 As1 F2 92.2(2) . .
F4 As1 F1 90.8(3) . .
F4 As1 F2 89.0(2) . .
F4 As1 F3 177.5(2) . .
F5 As1 F1 177.3(2) . .
F5 As1 F2 89.7(2) . .
F5 As1 F3 89.3(2) . .
F5 As1 F4 88.5(2) . .
F6 As1 F1 90.1(2) . .
F6 As1 F2 176.2(2) . .
F6 As1 F3 90.0(2) . .
F6 As1 F4 88.7(2) . .
F6 As1 F5 87.2(2) . .
H1 F7 Hg1 123.9(4) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 F7 2.055(5) .
Hg1 F7 2.055(5) 2_755
As1 F1 1.689(5) .
As1 F2 1.707(4) .
As1 F3 1.710(4) .
As1 F4 1.730(4) .
As1 F5 1.735(4) .
As1 F6 1.746(4) .
F7 H1 1.060 .
