#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308199.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_4308199
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         '6(F6 P), 10(F2 Xe), 3(Sr)'
_chemical_formula_sum            'F56 P6 Sr3 Xe10'
_chemical_formula_weight         2825.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2006-05-18T12:19:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.574(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.778(6)
_cell_length_b                   12.497(6)
_cell_length_c                   34.599(16)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.7676
_cell_volume                     5069(4)
_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 0.789
_diffrn_measured_fraction_theta_max 0.681
_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  0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            7735
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    10.128
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.254
_refine_diff_density_min         -2.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0777P)²+263.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                3235
_reflns_number_total             4609
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0702365-file001_3.cif
_cod_data_source_block           '[Sr3(XeF2)10](PF6)6'
_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_database_code               4308199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sr1 Sr 0.53928(16) 0.75197(13) 0.93050(4) 0.0183(4) Uani 1 1 d . . .
Sr2 Sr 1.0000 0.81973(19) 0.7500 0.0177(5) Uani 1 2 d S . .
Xe1 Xe 0.31270(12) 1.01612(10) 0.95044(3) 0.0262(3) Uani 1 1 d . . .
Xe2 Xe 0.79363(11) 0.76656(10) 0.84985(3) 0.0246(3) Uani 1 1 d . . .
Xe3 Xe 0.30608(12) 0.48820(10) 0.94497(3) 0.0251(3) Uani 1 1 d . . .
Xe4 Xe 0.78382(12) 0.52999(10) 0.75273(3) 0.0269(3) Uani 1 1 d . . .
Xe5 Xe 0.20548(12) 0.77817(10) 0.85835(3) 0.0249(3) Uani 1 1 d . . .
P1 P 0.5062(5) 0.5734(4) 0.82838(14) 0.0260(12) Uani 1 1 d . . .
P2 P 0.4489(5) 0.7360(4) 1.02837(14) 0.0255(11) Uani 1 1 d . . .
P3 P 0.5188(5) 0.9866(4) 0.84875(14) 0.0261(12) Uani 1 1 d . . .
F1A F 0.4460(12) 0.9290(10) 0.9461(4) 0.042(3) Uani 1 1 d . . .
F1B F 0.1734(12) 1.1048(10) 0.9562(4) 0.043(3) Uani 1 1 d . . .
F2A F 0.7395(11) 0.7464(10) 0.9023(3) 0.036(3) Uani 1 1 d . . .
F2B F 0.8408(11) 0.7909(11) 0.7967(3) 0.043(3) Uani 1 1 d . . .
F3A F 0.4342(12) 0.5791(9) 0.9330(4) 0.039(3) Uani 1 1 d . . .
F3B F 0.1778(11) 0.3938(9) 0.9584(3) 0.036(3) Uani 1 1 d . . .
F4A F 0.8720(13) 0.6546(10) 0.7369(4) 0.051(4) Uani 1 1 d . . .
F4B F 0.6925(11) 0.4035(9) 0.7692(3) 0.036(3) Uani 1 1 d . . .
F5A F 0.0657(11) 0.7900(9) 0.8211(3) 0.034(3) Uani 1 1 d . . .
F5B F 0.3407(12) 0.7666(11) 0.8969(4) 0.045(3) Uani 1 1 d . . .
F11 F 0.3908(18) 0.6322(15) 0.8181(6) 0.102(8) Uani 1 1 d . . .
F12 F 0.5637(16) 0.6514(11) 0.8012(4) 0.063(5) Uani 1 1 d . . .
F13 F 0.452(2) 0.4913(16) 0.8553(5) 0.115(9) Uani 1 1 d . . .
F14 F 0.6253(14) 0.5196(13) 0.8378(5) 0.072(5) Uani 1 1 d . . .
F15 F 0.5337(12) 0.6525(10) 0.8654(4) 0.043(4) Uani 1 1 d . . .
F16 F 0.4778(12) 0.4922(10) 0.7923(4) 0.044(3) Uani 1 1 d . . .
F21 F 0.4532(13) 0.6102(10) 1.0248(4) 0.047(4) Uani 1 1 d . . .
F22 F 0.5645(11) 0.7456(10) 1.0069(3) 0.040(3) Uani 1 1 d . . .
F23 F 0.4450(13) 0.8633(10) 1.0303(4) 0.046(4) Uani 1 1 d . . .
F24 F 0.3329(11) 0.7311(12) 1.0484(4) 0.047(4) Uani 1 1 d . . .
F25 F 0.3814(11) 0.7404(10) 0.9855(3) 0.036(3) Uani 1 1 d . . .
F26 F 0.5274(13) 0.7322(11) 1.0699(3) 0.048(4) Uani 1 1 d . . .
F31 F 0.6425(16) 1.0000(15) 0.8396(6) 0.088(7) Uani 1 1 d . . .
F32 F 0.499(2) 0.9077(12) 0.8135(5) 0.106(9) Uani 1 1 d . . .
F33 F 0.3926(14) 0.9720(16) 0.8589(6) 0.104(8) Uani 1 1 d . . .
F34 F 0.5405(16) 1.0663(11) 0.8839(4) 0.066(5) Uani 1 1 d . . .
F35 F 0.4805(13) 1.0849(11) 0.8210(4) 0.051(4) Uani 1 1 d . . .
F36 F 0.5610(12) 0.8869(9) 0.8772(3) 0.039(3) 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'
Sr Sr -1.5307 3.2498 '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
F3A Sr1 F5B 68.7(5) . . ?
F3A Sr1 F1B 69.7(5) . 3_545 ?
F5B Sr1 F1B 137.4(5) . 3_545 ?
F3A Sr1 F36 133.5(4) . . ?
F5B Sr1 F36 76.7(4) . . ?
F1B Sr1 F36 129.6(4) 3_545 . ?
F3A Sr1 F3B 153.5(4) . 3 ?
F5B Sr1 F3B 131.3(5) . 3 ?
F1B Sr1 F3B 91.0(5) 3_545 3 ?
F36 Sr1 F3B 72.8(4) . 3 ?
F3A Sr1 F1A 121.2(5) . . ?
F5B Sr1 F1A 68.6(5) . . ?
F1B Sr1 F1A 145.5(4) 3_545 . ?
F36 Sr1 F1A 69.6(4) . . ?
F3B Sr1 F1A 65.7(5) 3 . ?
F3A Sr1 F15 69.0(4) . . ?
F5B Sr1 F15 71.7(5) . . ?
F1B Sr1 F15 85.3(5) 3_545 . ?
F36 Sr1 F15 71.3(4) . . ?
F3B Sr1 F15 129.2(4) 3 . ?
F1A Sr1 F15 129.1(4) . . ?
F3A Sr1 F22 87.0(4) . . ?
F5B Sr1 F22 118.4(4) . . ?
F1B Sr1 F22 67.7(4) 3_545 . ?
F36 Sr1 F22 137.9(4) . . ?
F3B Sr1 F22 68.5(4) 3 . ?
F1A Sr1 F22 79.8(4) . . ?
F15 Sr1 F22 149.0(4) . . ?
F3A Sr1 F2A 117.0(4) . . ?
F5B Sr1 F2A 130.9(4) . . ?
F1B Sr1 F2A 64.0(4) 3_545 . ?
F36 Sr1 F2A 65.8(4) . . ?
F3B Sr1 F2A 66.0(4) 3 . ?
F1A Sr1 F2A 121.3(4) . . ?
F15 Sr1 F2A 67.1(4) . . ?
F22 Sr1 F2A 110.7(4) . . ?
F3A Sr1 F25 64.3(4) . . ?
F5B Sr1 F25 70.6(4) . . ?
F1B Sr1 F25 99.1(4) 3_545 . ?
F36 Sr1 F25 130.7(4) . . ?
F3B Sr1 F25 102.9(4) 3 . ?
F1A Sr1 F25 64.6(4) . . ?
F15 Sr1 F25 127.7(4) . . ?
F22 Sr1 F25 48.0(4) . . ?
F2A Sr1 F25 158.3(3) . . ?
F3A Sr1 P2 74.4(3) . . ?
F5B Sr1 P2 95.2(3) . . ?
F1B Sr1 P2 82.1(3) 3_545 . ?
F36 Sr1 P2 140.5(3) . . ?
F3B Sr1 P2 85.4(3) 3 . ?
F1A Sr1 P2 71.4(3) . . ?
F15 Sr1 P2 143.3(3) . . ?
F22 Sr1 P2 23.4(3) . . ?
F2A Sr1 P2 133.9(3) . . ?
F25 Sr1 P2 24.7(3) . . ?
F4B Sr2 F4B 131.0(6) 3 4_656 ?
F4B Sr2 F5A 119.9(4) 3 2_656 ?
F4B Sr2 F5A 67.9(4) 4_656 2_656 ?
F4B Sr2 F5A 67.9(4) 3 1_655 ?
F4B Sr2 F5A 119.9(4) 4_656 1_655 ?
F5A Sr2 F5A 163.1(5) 2_656 1_655 ?
F4B Sr2 F4A 151.1(5) 3 . ?
F4B Sr2 F4A 77.9(5) 4_656 . ?
F5A Sr2 F4A 65.9(4) 2_656 . ?
F5A Sr2 F4A 99.9(4) 1_655 . ?
F4B Sr2 F4A 77.9(5) 3 2_756 ?
F4B Sr2 F4A 151.1(5) 4_656 2_756 ?
F5A Sr2 F4A 99.9(4) 2_656 2_756 ?
F5A Sr2 F4A 65.9(4) 1_655 2_756 ?
F4A Sr2 F4A 73.2(7) . 2_756 ?
F4B Sr2 F2B 62.7(4) 3 2_756 ?
F4B Sr2 F2B 124.9(4) 4_656 2_756 ?
F5A Sr2 F2B 63.2(4) 2_656 2_756 ?
F5A Sr2 F2B 114.2(4) 1_655 2_756 ?
F4A Sr2 F2B 102.9(4) . 2_756 ?
F4A Sr2 F2B 63.6(4) 2_756 2_756 ?
F4B Sr2 F2B 124.9(4) 3 . ?
F4B Sr2 F2B 62.7(4) 4_656 . ?
F5A Sr2 F2B 114.2(4) 2_656 . ?
F5A Sr2 F2B 63.2(4) 1_655 . ?
F4A Sr2 F2B 63.6(4) . . ?
F4A Sr2 F2B 102.9(4) 2_756 . ?
F2B Sr2 F2B 164.2(6) 2_756 . ?
F4B Sr2 F16 69.5(4) 3 3 ?
F4B Sr2 F16 70.8(4) 4_656 3 ?
F5A Sr2 F16 128.5(4) 2_656 3 ?
F5A Sr2 F16 67.5(4) 1_655 3 ?
F4A Sr2 F16 131.9(4) . 3 ?
F4A Sr2 F16 130.4(4) 2_756 3 ?
F2B Sr2 F16 124.9(5) 2_756 3 ?
F2B Sr2 F16 69.7(4) . 3 ?
F4B Sr2 F16 70.8(4) 3 4_656 ?
F4B Sr2 F16 69.5(4) 4_656 4_656 ?
F5A Sr2 F16 67.5(4) 2_656 4_656 ?
F5A Sr2 F16 128.5(4) 1_655 4_656 ?
F4A Sr2 F16 130.4(4) . 4_656 ?
F4A Sr2 F16 131.9(4) 2_756 4_656 ?
F2B Sr2 F16 69.7(4) 2_756 4_656 ?
F2B Sr2 F16 124.9(4) . 4_656 ?
F16 Sr2 F16 70.1(6) 3 4_656 ?
F1A Xe1 F1B 178.6(5) . . ?
F2A Xe2 F2B 177.2(5) . . ?
F3A Xe3 F3B 178.5(6) . . ?
F4A Xe4 F4B 179.4(5) . . ?
F5B Xe5 F5A 178.0(5) . . ?
F11 P1 F12 89.3(12) . . ?
F11 P1 F13 92.7(14) . . ?
F12 P1 F13 177.6(12) . . ?
F11 P1 F14 177.0(13) . . ?
F12 P1 F14 87.8(11) . . ?
F13 P1 F14 90.2(13) . . ?
F11 P1 F16 90.5(9) . . ?
F12 P1 F16 89.8(7) . . ?
F13 P1 F16 89.0(8) . . ?
F14 P1 F16 90.3(7) . . ?
F11 P1 F15 89.7(8) . . ?
F12 P1 F15 91.6(7) . . ?
F13 P1 F15 89.5(7) . . ?
F14 P1 F15 89.5(8) . . ?
F16 P1 F15 178.5(8) . . ?
F21 P2 F23 177.9(8) . . ?
F21 P2 F24 91.8(8) . . ?
F23 P2 F24 89.5(8) . . ?
F21 P2 F25 88.8(7) . . ?
F23 P2 F25 89.5(7) . . ?
F24 P2 F25 92.0(7) . . ?
F21 P2 F22 90.2(7) . . ?
F23 P2 F22 88.5(7) . . ?
F24 P2 F22 177.4(8) . . ?
F25 P2 F22 86.4(7) . . ?
F21 P2 F26 91.2(8) . . ?
F23 P2 F26 90.4(7) . . ?
F24 P2 F26 93.0(7) . . ?
F25 P2 F26 175.0(8) . . ?
F22 P2 F26 88.6(8) . . ?
F21 P2 Sr1 88.1(5) . . ?
F23 P2 Sr1 89.8(5) . . ?
F24 P2 Sr1 138.2(6) . . ?
F25 P2 Sr1 46.2(5) . . ?
F22 P2 Sr1 40.2(5) . . ?
F26 P2 Sr1 128.8(6) . . ?
F31 P3 F32 89.0(13) . . ?
F31 P3 F33 179.0(10) . . ?
F32 P3 F33 91.4(14) . . ?
F31 P3 F34 90.3(12) . . ?
F32 P3 F34 179.3(13) . . ?
F33 P3 F34 89.3(12) . . ?
F31 P3 F35 90.6(8) . . ?
F32 P3 F35 90.2(8) . . ?
F33 P3 F35 90.3(8) . . ?
F34 P3 F35 89.6(8) . . ?
F31 P3 F36 88.2(8) . . ?
F32 P3 F36 90.2(8) . . ?
F33 P3 F36 90.9(8) . . ?
F34 P3 F36 89.9(8) . . ?
F35 P3 F36 178.8(9) . . ?
Xe1 F1A Sr1 151.3(7) . . ?
Xe1 F1B Sr1 148.9(6) . 3_455 ?
Xe2 F2A Sr1 135.1(6) . . ?
Xe2 F2B Sr2 150.6(7) . . ?
Xe3 F3A Sr1 154.4(7) . . ?
Xe3 F3B Sr1 142.6(5) . 3_445 ?
Xe4 F4A Sr2 153.9(7) . . ?
Xe4 F4B Sr2 137.4(6) . 3_445 ?
Xe5 F5A Sr2 142.5(6) . 1_455 ?
Xe5 F5B Sr1 165.3(7) . . ?
P1 F15 Sr1 166.3(7) . . ?
P1 F16 Sr2 156.6(8) . 3_445 ?
P2 F22 Sr1 116.4(7) . . ?
P2 F25 Sr1 109.1(6) . . ?
P3 F36 Sr1 154.3(7) . . ?
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
Sr1 F3A 2.495(12) . ?
Sr1 F5B 2.516(13) . ?
Sr1 F1B 2.528(13) 3_545 ?
Sr1 F36 2.529(11) . ?
Sr1 F3B 2.536(12) 3 ?
Sr1 F1A 2.551(12) . ?
Sr1 F15 2.569(11) . ?
Sr1 F22 2.632(12) . ?
Sr1 F2A 2.640(12) . ?
Sr1 F25 2.791(12) . ?
Sr1 P2 3.652(5) . ?
Sr2 F4B 2.527(12) 3 ?
Sr2 F4B 2.527(12) 4_656 ?
Sr2 F5A 2.533(11) 2_656 ?
Sr2 F5A 2.533(11) 1_655 ?
Sr2 F4A 2.570(13) . ?
Sr2 F4A 2.570(13) 2_756 ?
Sr2 F2B 2.616(11) 2_756 ?
Sr2 F2B 2.616(11) . ?
Sr2 F16 2.632(11) 3 ?
Sr2 F16 2.632(11) 4_656 ?
Xe1 F1A 1.928(12) . ?
Xe1 F1B 2.006(13) . ?
Xe2 F2A 1.996(10) . ?
Xe2 F2B 1.995(11) . ?
Xe3 F3A 1.965(13) . ?
Xe3 F3B 2.006(11) . ?
Xe4 F4A 1.978(12) . ?
Xe4 F4B 2.025(11) . ?
Xe5 F5B 1.980(13) . ?
Xe5 F5A 1.995(13) . ?
P1 F11 1.555(19) . ?
P1 F12 1.554(14) . ?
P1 F13 1.562(16) . ?
P1 F14 1.562(16) . ?
P1 F16 1.618(12) . ?
P1 F15 1.625(12) . ?
P2 F21 1.578(13) . ?
P2 F23 1.593(13) . ?
P2 F24 1.592(13) . ?
P2 F25 1.614(12) . ?
P2 F22 1.618(12) . ?
P2 F26 1.631(14) . ?
P3 F31 1.529(17) . ?
P3 F32 1.569(15) . ?
P3 F33 1.571(16) . ?
P3 F34 1.573(14) . ?
P3 F35 1.596(13) . ?
P3 F36 1.636(12) . ?
F1B Sr1 2.528(13) 3_455 ?
F3B Sr1 2.536(11) 3_445 ?
F4B Sr2 2.527(12) 3_445 ?
F5A Sr2 2.533(11) 1_455 ?
F16 Sr2 2.632(11) 3_445 ?
