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_1561871
_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 F13 H Hg'
_chemical_formula_sum            'As2 F13 H Hg'
_chemical_formula_weight         598.43
_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_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 103.759(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4921(8)
_cell_length_b                   9.2834(6)
_cell_length_c                   10.5448(7)
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.6390
_cell_measurement_theta_min      4.0580
_cell_volume                     902.53(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9200
_diffrn_measurement_details
;
  1 omega  -32.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4161   38.0000 -120.0000 94

  2 omega  -82.00   10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  -57.0000   90.0000 92

  3 omega  -87.00  -62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  153.0000 -143.5380 25

  4 omega  -40.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4161   57.0000    0.0000 97

  5 omega  -85.00   10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  -38.0000  -60.0000 95

  6 omega  -60.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  112.0000  145.8864 45

  7 omega  -81.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4161  -57.0000 -150.0000 95

  8 omega  -20.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4942  -99.0000  120.0000 72

  9 omega   53.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4942  178.0000   60.0000 44
;
_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      -0.0355825000
_diffrn_orient_matrix_UB_12      -0.0094829000
_diffrn_orient_matrix_UB_13      -0.0666697000
_diffrn_orient_matrix_UB_21      -0.0644267000
_diffrn_orient_matrix_UB_22      -0.0202820000
_diffrn_orient_matrix_UB_23      0.0184279000
_diffrn_orient_matrix_UB_31      -0.0224409000
_diffrn_orient_matrix_UB_32      0.0730187000
_diffrn_orient_matrix_UB_33      -0.0035276000
_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  0.1651
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15397
_diffrn_reflns_theta_full        25.000000
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    24.516
_exptl_absorpt_correction_T_max  0.082
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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    4.4037
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.6833
_exptl_crystal_size_mid          0.5067
_exptl_crystal_size_min          0.358
_refine_diff_density_max         4.852392
_refine_diff_density_min         -5.074407
_refine_diff_density_rms         0.744647
_refine_ls_d_res_high            0.713568
_refine_ls_d_res_low             5.990820
_refine_ls_goodness_of_fit_ref   1.060743
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060508
_refine_ls_R_factor_all          0.076672
_refine_ls_R_factor_gt           0.058123
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+2.1272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155796
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1874
_reflns_number_total             2401
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            JSSC-2015-228-53.cif
_cod_data_source_block           Hg(AsF6)2_HF
_cod_database_code               1561871
_chemical_oxdiff_formula         'Hg As2 F13 H'
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32