Synthesis and crystal structures of HgFAsF6, Hg(HF)2(AsF6)2, Hg(HF)(AsF6)2 and Hg(AsF6)(SO3F)
Mazej, Zoran; Goreshnik, Evgeny A.; Journal of Solid State Chemistry 228 (2015) 53–59; doi:10.1016/j.jssc.2015.04.025

data_1561873
_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         'As F7 Hg'
_chemical_formula_sum            'As F7 Hg'
_chemical_formula_weight         408.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 102.960(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0645(3)
_cell_length_b                   9.9023(3)
_cell_length_c                   7.8686(3)
_cell_measurement_reflns_used    8053
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4820
_cell_measurement_theta_min      4.0710
_cell_volume                     536.42(4)
_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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_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 0.9966
_diffrn_measured_fraction_theta_max 0.9463
_diffrn_measurement_details
;
  1 omega  -30.00   33.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380  -57.0000  120.0000 63

  2 omega  -17.00   81.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380   57.0000  -60.0000 98

  3 omega   37.00   65.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380  178.0000 -180.0000 28

  4 omega  -87.00  -62.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -      -11.2599  154.0000  105.2648 25

  5 omega  -21.00   28.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -      -11.2599   37.0000   60.0000 49

  6 omega  -88.00  -63.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -      -11.2599  155.0000  -32.8053 25

  7 omega  -20.00   52.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380  -99.0000  -30.0000 72

  8 omega  -46.00   37.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380  -57.0000 -150.0000 83

  9 omega   19.00   76.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380   37.0000 -150.0000 57

 10 omega  -11.00   79.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380   64.0000   16.7570 90

 11 omega    5.00   87.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380   75.0000  110.1389 82

 12 omega  -44.00   65.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -      -11.2599   77.0000   90.0000 109

 13 omega  -17.00   84.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380   57.0000 -180.0000 101

 14 omega  -65.00   44.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380  -77.0000  -60.0000 109

 15 omega  -65.00  -23.00   1.0000   14.3850
omega____ theta____ kappa____ phi______ frames
    -       11.3380  -77.0000 -150.0000 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0756067000
_diffrn_orient_matrix_UB_12      0.0470627000
_diffrn_orient_matrix_UB_13      0.0004027000
_diffrn_orient_matrix_UB_21      0.0695232000
_diffrn_orient_matrix_UB_22      0.0526178000
_diffrn_orient_matrix_UB_23      0.0203803000
_diffrn_orient_matrix_UB_31      -0.0083360000
_diffrn_orient_matrix_UB_32      0.0120906000
_diffrn_orient_matrix_UB_33      -0.0902306000
_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  0.0975
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14060
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.832
_diffrn_reflns_theta_min         4.066
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    34.883
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.115
_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    5.058
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2574
_exptl_crystal_size_mid          0.1569
_exptl_crystal_size_min          0.0216
_refine_diff_density_max         2.582
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.473
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+35.3372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1335
_reflns_number_total             1445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-228-53.cif
_cod_data_source_block           hgfasf6
_cod_original_cell_volume        536.43(3)
_cod_database_code               1561873
_chemical_oxdiff_formula         'Hg As F7'
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32