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_1561872
_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
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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
;
  1 omega  -17.00   28.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  -99.0000  150.0000 45

  2 omega  -87.00  -53.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  153.0000 -100.2720 34

  3 omega  -90.00  -48.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  159.0000   45.2134 42

  4 omega  -69.00  -41.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  127.0000 -163.0698 28

  5 omega  -13.00   81.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942   37.0000   90.0000 94

  6 omega  -11.00   79.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942   37.0000  -30.0000 90

  7 omega  -59.00   40.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942  -57.0000   30.0000 99

  8 omega  -60.00  -18.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942  -37.0000  150.0000 42

  9 omega    4.00   52.00   1.0000   24.7750
omega____ theta____ kappa____ phi______ frames
    -       11.4942  -99.0000 -120.0000 48

 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       '\w 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/[\s^2^(Fo^2^)+(0.0526P)^2^+0.9089P] where P=(Fo^2^+2Fc^2^)/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)
_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