[Mg(XeF~2~)~n~](AsF~6~)~2~ (n = 4, 2): the first compounds of magnesium with XeF~2~
Melita Tramšek; Primož Benkič; Boris Žemva; Inorganic Chemistry 43 (2004) 699–703; doi:10.1021/ic034826o

data_4310408
_publ_contact_author_address
;
    Jo\<zef Stefan Institute
    Department of Inorganic Chemistry and Technology
    Jamova 39
    1000 Ljubljana
    Slovenia
;
_publ_contact_author_email       melita.tramsek@ijs.si
_publ_contact_author_fax         '(386) 1 423 21 25''
_publ_contact_author_name        'Dr. Melita Tram\<sek'
_publ_contact_author_phone       '(386) 1 477 33 01'
_publ_section_title
;
 [Mg(XeF~2~)~n~](AsF~6~)~2~ (n = 4, 2): the first compounds of magnesium
 with XeF~2~
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              699
_journal_page_last               703
_journal_paper_doi               10.1021/ic034826o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'As2 F16 Mg Xe2'
_chemical_formula_weight         740.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9767(10)
_cell_length_b                   15.1687(18)
_cell_length_c                   5.3202(6)
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.3422
_cell_volume                     724.42(14)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
scan:
    Number of images: 133
               Slice: 0.1000 - 40.0000
         Image width: 0.3000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 0.0000
                 XTD: 49.8465
              2theta: 20.1735
scan:
    Number of images: 600
               Slice: -90.0000 - 90.0000
         Image width: 0.3000
            Exp time: 8.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 49.8465
              2theta: 20.1735

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3173
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    9.417
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0197P)^2^+5.2383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                851
_reflns_number_total             933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034826osi20030715_060421_1.cif
_cod_data_source_block           Mg(XeF2)2(AsF6)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4310408