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_1561870
_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 Hg2 O6 S2 '
_chemical_formula_sum            'As2 F14 Hg2 O6 S2'
_chemical_formula_weight         977.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.614(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1975(8)
_cell_length_b                   18.046(3)
_cell_length_c                   15.873(5)
_cell_measurement_reflns_used    504
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.0908
_cell_measurement_theta_min      3.9281
_cell_volume                     1485.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, K. & Berndt, M., 1999)
;
_computing_publication_material
;
WinGX 1.70 (Farrugia, L. J., 1999), enCIFer v.1.3 (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993), TeXsan (Molecular Structure Corporation, 
1997--1999).
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device
;
        Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3405
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    25.525
_exptl_absorpt_correction_T_max  0.202
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2376
_reflns_number_total             3405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2015-228-53.cif
_cod_data_source_block           1
_cod_original_cell_volume        1485.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561870