#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310409.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310409
loop_
_publ_author_name
'Melita Tramšek'
'Primož Benkič'
'Boris Žemva'
_publ_contact_author_address
;
    Jožef 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 Tramšek'
_publ_contact_author_phone       '(386) 1 477 33 01'
_publ_section_title
;
 [Mg(XeF₂)ₙ](AsF₆)₂ (n = 4, 2): the first compounds of magnesium
 with XeF₂
;
_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 F20 Mg Xe4'
_chemical_formula_weight         1079.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   8.698(15)
_cell_length_b                   14.517(15)
_cell_length_c                   15.344(16)
_cell_measurement_reflns_used    1151
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.33
_cell_volume                     1937(4)
_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      100(1)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
scan:
    Number of images: 133
               Slice: 0.1000 - 40.0000
         Image width: 0.3000
            Exp time: 5.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 0.0000
                 XTD: 49.8837
              2theta: 20.0911
scan:
    Number of images: 600
               Slice: -90.0000 - 90.0000
         Image width: 0.3000
            Exp time: 5.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 49.8837
              2theta: 20.0911

;
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7054
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.6
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    10.529
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.290
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.337
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+63.9799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3982
_reflns_number_total             4192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034826osi20030715_060421_2.cif
_cod_data_source_block           Mg(XeF2)4(AsF6)2
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4310409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Xe1 Xe 0.28833(9) 0.65940(6) 0.27882(6) 0.01692(19) Uani 1 1 d . . .
Xe2 Xe -0.23954(9) 0.48762(6) 0.26633(6) 0.01770(19) Uani 1 1 d . . .
Xe3 Xe -0.09590(9) 0.32118(6) 0.00862(6) 0.01719(19) Uani 1 1 d . . .
Xe4 Xe -0.00320(9) 0.66336(6) -0.01777(6) 0.01721(18) Uani 1 1 d . . .
As1 As 0.50225(15) 0.53288(11) 0.01520(11) 0.0217(3) Uani 1 1 d . . .
As2 As 0.18308(15) 0.26793(10) 0.25026(10) 0.0159(3) Uani 1 1 d . . .
Mg1 Mg 0.1449(5) 0.4809(3) 0.1266(3) 0.0152(10) Uani 1 1 d . . .
F1 F 0.2395(11) 0.5290(6) 0.2337(6) 0.0270(19) Uani 1 1 d . . .
F2 F -0.0663(9) 0.4720(7) 0.1741(7) 0.031(2) Uani 1 1 d . . .
F3 F 0.0500(9) 0.4350(6) 0.0159(6) 0.0214(18) Uani 1 1 d . . .
F4 F 0.1102(10) 0.6103(6) 0.0908(6) 0.0192(17) Uani 1 1 d . . .
F5 F 0.3277(12) 0.7827(7) 0.3236(7) 0.034(2) Uani 1 1 d . . .
F6 F -0.4058(12) 0.5064(7) 0.3510(7) 0.037(3) Uani 1 1 d . . .
F7 F -0.2319(10) 0.2153(6) 0.0043(7) 0.031(2) Uani 1 1 d . . .
F8 F -0.1133(11) 0.7090(7) -0.1193(7) 0.032(2) Uani 1 1 d . . .
F11 F 0.3450(10) 0.4754(7) 0.0648(7) 0.027(2) Uani 1 1 d . . .
F12 F 0.5218(13) 0.5952(10) 0.1089(8) 0.048(3) Uani 1 1 d . . .
F13 F 0.3769(13) 0.6145(8) -0.0209(9) 0.047(3) Uani 1 1 d . . .
F14 F 0.4760(15) 0.4685(9) -0.0763(8) 0.053(3) Uani 1 1 d . . .
F15 F 0.6229(15) 0.4516(11) 0.0571(10) 0.065(4) Uani 1 1 d . . .
F16 F 0.6522(11) 0.5920(9) -0.0327(8) 0.047(3) Uani 1 1 d . . .
F21 F 0.1830(9) 0.3514(6) 0.1647(6) 0.0185(17) Uani 1 1 d . . .
F22 F 0.0713(11) 0.1993(7) 0.1845(7) 0.030(2) Uani 1 1 d . . .
F23 F 0.3423(10) 0.2202(7) 0.2034(7) 0.028(2) Uani 1 1 d . . .
F24 F 0.2961(11) 0.3398(7) 0.3101(7) 0.034(2) Uani 1 1 d . . .
F25 F 0.0192(11) 0.3178(7) 0.2898(6) 0.031(2) Uani 1 1 d . . .
F26 F 0.1802(11) 0.1860(7) 0.3306(6) 0.029(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 Xe1 F1 178.0(4) . . ?
F6 Xe2 F2 177.9(4) . . ?
F7 Xe3 F3 178.9(4) . . ?
F8 Xe4 F4 178.0(4) . . ?
F14 As1 F13 91.6(7) . . ?
F14 As1 F15 90.8(8) . . ?
F13 As1 F15 176.7(7) . . ?
F14 As1 F12 177.5(6) . . ?
F13 As1 F12 88.2(7) . . ?
F15 As1 F12 89.3(7) . . ?
F14 As1 F16 91.3(6) . . ?
F13 As1 F16 89.9(6) . . ?
F15 As1 F16 92.3(7) . . ?
F12 As1 F16 91.1(6) . . ?
F14 As1 F11 89.6(5) . . ?
F13 As1 F11 88.5(5) . . ?
F15 As1 F11 89.3(6) . . ?
F12 As1 F11 88.0(5) . . ?
F16 As1 F11 178.2(5) . . ?
F24 As2 F23 90.4(5) . . ?
F24 As2 F25 91.7(5) . . ?
F23 As2 F25 175.8(5) . . ?
F24 As2 F26 92.6(5) . . ?
F23 As2 F26 91.9(5) . . ?
F25 As2 F26 91.5(5) . . ?
F24 As2 F22 176.6(5) . . ?
F23 As2 F22 88.6(5) . . ?
F25 As2 F22 89.0(5) . . ?
F26 As2 F22 90.7(5) . . ?
F24 As2 F21 88.9(4) . . ?
F23 As2 F21 88.1(4) . . ?
F25 As2 F21 88.5(4) . . ?
F26 As2 F21 178.5(5) . . ?
F22 As2 F21 87.8(4) . . ?
F1 Mg1 F2 95.9(5) . . ?
F1 Mg1 F4 87.6(4) . . ?
F2 Mg1 F4 91.3(4) . . ?
F1 Mg1 F11 92.7(4) . . ?
F2 Mg1 F11 170.8(5) . . ?
F4 Mg1 F11 92.2(4) . . ?
F1 Mg1 F21 91.2(4) . . ?
F2 Mg1 F21 89.1(4) . . ?
F4 Mg1 F21 178.8(4) . . ?
F11 Mg1 F21 87.5(4) . . ?
F1 Mg1 F3 178.4(5) . . ?
F2 Mg1 F3 84.8(4) . . ?
F4 Mg1 F3 91.0(4) . . ?
F11 Mg1 F3 86.7(4) . . ?
F21 Mg1 F3 90.2(4) . . ?
Mg1 F1 Xe1 133.9(5) . . ?
Mg1 F2 Xe2 156.3(6) . . ?
Mg1 F3 Xe3 124.0(5) . . ?
Mg1 F4 Xe4 130.2(5) . . ?
As1 F11 Mg1 149.7(6) . . ?
As2 F21 Mg1 148.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Xe1 F5 1.947(9) . ?
Xe1 F1 2.059(9) . ?
Xe2 F6 1.963(10) . ?
Xe2 F2 2.079(9) . ?
Xe3 F7 1.940(8) . ?
Xe3 F3 2.087(8) . ?
Xe4 F8 1.945(10) . ?
Xe4 F4 2.083(8) . ?
As1 F14 1.701(12) . ?
As1 F13 1.703(11) . ?
As1 F15 1.705(12) . ?
As1 F12 1.707(12) . ?
As1 F16 1.726(10) . ?
As1 F11 1.773(9) . ?
As2 F24 1.702(9) . ?
As2 F23 1.707(9) . ?
As2 F25 1.710(9) . ?
As2 F26 1.713(10) . ?
As2 F22 1.720(10) . ?
As2 F21 1.786(9) . ?
Mg1 F1 1.966(10) . ?
Mg1 F2 1.981(10) . ?
Mg1 F4 1.981(10) . ?
Mg1 F11 1.984(10) . ?
Mg1 F21 1.996(10) . ?
Mg1 F3 2.003(10) . ?
