#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308200.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_4308200
loop_
_publ_author_name
'Tina Bunič'
'Melita Tramšek'
'Evgeny Goreshnik'
'Gašper Tavčar'
'Boris Žemva'
_publ_contact_author_address
;
Department of Inorganic Chemistry and Technology
Jozef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA 
;
_publ_contact_author_email       evgeny.goreshnik@ijs.si
_publ_contact_author_fax         '+38614773645 '
_publ_contact_author_name        'Goreshnik, Evgeny'
_publ_contact_author_phone       +38614773155
_publ_section_title
;
Metal(II) Hexafluorophosphates(V) (M = Sr, Pb) Containing XeF2-Coordinated
Metal Ions [M(XeF2)3](PF6)2, [Pb3(XeF2)11](PF6)6, and [Sr3(XeF2)10](PF6)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5276
_journal_page_last               5282
_journal_paper_doi               10.1021/ic0702365
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'F18 P2 Pb Xe3'
_chemical_formula_sum            'F18 P2 Pb Xe3'
_chemical_formula_weight         1005.01
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2007-01-24T11:53:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.999(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2415(11)
_cell_length_b                   12.0533(8)
_cell_length_c                   10.9607(9)
_cell_measurement_reflns_used    3898
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.1336
_cell_measurement_theta_min      1.8812
_cell_volume                     1597.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_publication_material
;
        teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        SIR92 (Altomare, et. al. 1994)
;
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.853
_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  0.0763
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7325
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    17.195
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.657
_refine_diff_density_min         -3.125
_refine_ls_extinction_coef       0.00165(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+76.6239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                1657
_reflns_number_total             1927
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0702365-file001_4.cif
_cod_data_source_block           '[Pb(XeF2)3](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1597.4(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4308200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
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
Pb1 Pb 0.28459(6) 0.0000 0.27809(6) 0.0219(3) Uani 1 2 d S . .
Xe1 Xe 0.5000 0.0000 0.0000 0.0264(4) Uani 1 4 d S . .
Xe2 Xe 0.0000 0.0000 0.0000 0.0313(5) Uani 1 4 d S . .
Xe3 Xe 0.05615(8) 0.26289(7) 0.33618(8) 0.0257(3) Uani 1 1 d . . .
P1 P 0.2500 0.2500 0.0000 0.0316(13) Uani 1 2 d S . .
P2 P 0.1986(5) 0.0000 0.5948(5) 0.0265(11) Uani 1 2 d S . .
F1 F 0.4608(12) 0.0000 0.1696(11) 0.044(3) Uani 1 2 d S . .
F2 F 0.0861(15) 0.0000 0.1699(12) 0.062(5) Uani 1 2 d S . .
F3A F 0.4267(8) -0.1452(8) 0.3662(9) 0.038(2) Uani 1 1 d . . .
F3B F 0.1872(8) 0.1738(7) 0.3127(8) 0.038(2) Uani 1 1 d . . .
F11 F 0.2629(9) 0.1274(8) 0.0631(10) 0.050(3) Uani 1 1 d . . .
F12 F 0.3283(13) 0.2976(11) 0.1141(10) 0.076(4) Uani 1 1 d . . .
F13 F 0.3531(11) 0.2277(11) -0.0641(12) 0.069(4) Uani 1 1 d . . .
F21 F 0.1005(13) 0.0000 0.6711(16) 0.059(4) Uani 1 2 d S . .
F22 F 0.1178(12) 0.0000 0.4654(12) 0.044(3) Uani 1 2 d S . .
F23 F 0.2010(9) 0.1303(8) 0.5918(9) 0.046(2) Uani 1 1 d . . .
F24 F 0.3041(12) 0.0000 0.5145(11) 0.041(3) Uani 1 2 d S . .
F25 F 0.2886(11) 0.0000 0.7163(11) 0.036(3) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
F3B Pb1 F3B 116.1(4) . 2 ?
F3B Pb1 F2 67.7(3) . . ?
F3B Pb1 F2 67.7(3) 2 . ?
F3B Pb1 F3A 71.1(3) . 2 ?
F3B Pb1 F3A 147.3(3) 2 2 ?
F2 Pb1 F3A 136.5(2) . 2 ?
F3B Pb1 F3A 147.3(3) . . ?
F3B Pb1 F3A 71.1(3) 2 . ?
F2 Pb1 F3A 136.5(2) . . ?
F3A Pb1 F3A 86.7(5) 2 . ?
F3B Pb1 F24 79.4(3) . . ?
F3B Pb1 F24 79.4(3) 2 . ?
F2 Pb1 F24 113.8(5) . . ?
F3A Pb1 F24 70.5(3) 2 . ?
F3A Pb1 F24 70.5(3) . . ?
F3B Pb1 F1 121.4(2) . . ?
F3B Pb1 F1 121.4(2) 2 . ?
F2 Pb1 F1 125.8(4) . . ?
F3A Pb1 F1 67.1(3) 2 . ?
F3A Pb1 F1 67.1(3) . . ?
F24 Pb1 F1 120.3(4) . . ?
F1 Xe1 F1 180.0(8) 5_655 . ?
F2 Xe2 F2 180.0(11) 5 . ?
F3B Xe3 F3A 177.8(4) . 3_455 ?
F12 P1 F12 180.0(6) 7 . ?
F12 P1 F13 89.2(9) 7 7 ?
F12 P1 F13 90.8(9) . 7 ?
F12 P1 F13 90.8(9) 7 . ?
F12 P1 F13 89.2(9) . . ?
F13 P1 F13 180.0(13) 7 . ?
F12 P1 F11 89.3(6) 7 7 ?
F12 P1 F11 90.7(6) . 7 ?
F13 P1 F11 90.2(6) 7 7 ?
F13 P1 F11 89.8(6) . 7 ?
F12 P1 F11 90.7(6) 7 . ?
F12 P1 F11 89.3(6) . . ?
F13 P1 F11 89.8(6) 7 . ?
F13 P1 F11 90.2(6) . . ?
F11 P1 F11 180.0(7) 7 . ?
F21 P2 F23 91.7(5) . . ?
F21 P2 F23 91.7(5) . 2 ?
F23 P2 F23 176.6(9) . 2 ?
F21 P2 F25 92.4(9) . . ?
F23 P2 F25 90.3(4) . . ?
F23 P2 F25 90.3(4) 2 . ?
F21 P2 F22 93.1(9) . . ?
F23 P2 F22 89.6(4) . . ?
F23 P2 F22 89.6(4) 2 . ?
F25 P2 F22 174.6(8) . . ?
F21 P2 F24 179.5(9) . . ?
F23 P2 F24 88.3(5) . . ?
F23 P2 F24 88.3(5) 2 . ?
F25 P2 F24 87.2(7) . . ?
F22 P2 F24 87.4(7) . . ?
Xe1 F1 Pb1 139.4(7) . . ?
Xe2 F2 Pb1 140.1(8) . . ?
Xe3 F3A Pb1 145.9(4) 3_545 . ?
Xe3 F3B Pb1 154.2(5) . . ?
P2 F24 Pb1 125.0(8) . . ?
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
Pb1 F3B 2.468(8) . ?
Pb1 F3B 2.468(8) 2 ?
Pb1 F2 2.531(17) . ?
Pb1 F3A 2.549(8) 2 ?
Pb1 F3A 2.549(8) . ?
Pb1 F24 2.564(12) . ?
Pb1 F1 2.621(13) . ?
Xe1 F1 1.991(12) 5_655 ?
Xe1 F1 1.991(12) . ?
Xe2 F2 1.992(14) 5 ?
Xe2 F2 1.992(14) . ?
Xe3 F3B 1.981(9) . ?
Xe3 F3A 2.003(8) 3_455 ?
P1 F12 1.561(11) 7 ?
P1 F12 1.561(11) . ?
P1 F13 1.561(11) 7 ?
P1 F13 1.561(11) . ?
P1 F11 1.629(9) 7 ?
P1 F11 1.629(9) . ?
P2 F21 1.568(15) . ?
P2 F23 1.571(9) . ?
P2 F23 1.571(9) 2 ?
P2 F25 1.590(13) . ?
P2 F22 1.597(13) . ?
P2 F24 1.673(14) . ?
F3A Xe3 2.003(8) 3_545 ?
