#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/81/4308198.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_4308198
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         '2(F6 P), 3(F2 Xe), Sr'
_chemical_formula_sum            'F18 P2 Sr Xe3'
_chemical_formula_weight         885.43
_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             2006-05-18T12:19:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.801(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.232(6)
_cell_length_b                   11.947(6)
_cell_length_c                   10.898(5)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      6.7574
_cell_volume                     1573.8(13)
_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 0.965
_diffrn_measured_fraction_theta_max 0.833
_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  0.0273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3345
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         6.75
_exptl_absorpt_coefficient_mu    10.158
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H., 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1295
_reflns_number_total             1844
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0702365-file001_2.cif
_cod_data_source_block           '[Sr(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 

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1770.86
_cod_original_formula_moiety         '4(F6 P), 5(F2 Xe), F2 Xe, 2(Sr) '
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'F36 P4 Sr2 Xe6 '
_cod_database_code               4308198
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
Xe1 Xe 0.0000 0.5000 0.5000 0.0224(2) Uani 1 4 d S . .
Xe2 Xe 0.5000 0.5000 0.5000 0.0275(2) Uani 1 4 d S . .
Xe3 Xe 0.44464(3) 0.76240(3) 0.16513(4) 0.02356(13) Uani 1 1 d . . .
Sr1 Sr 0.21482(7) 0.5000 0.22502(8) 0.0183(2) Uani 1 2 d S . .
P1 P 0.2500 0.2500 0.5000 0.0204(5) Uani 1 2 d S . .
P2 P 0.3000(2) 0.5000 -0.0938(2) 0.0243(6) Uani 1 2 d S . .
F21 F 0.3971(5) 0.5000 -0.1714(6) 0.0432(16) Uani 1 2 d S . .
F1 F 0.0417(5) 0.5000 0.3299(5) 0.0382(15) Uani 1 2 d S . .
F22 F 0.3823(5) 0.5000 0.0353(6) 0.0450(18) Uani 1 2 d S . .
F3A F 0.5758(3) 0.8551(3) 0.1383(4) 0.0337(10) Uani 1 1 d . . .
F23 F 0.2992(4) 0.6331(3) -0.0907(4) 0.0408(12) Uani 1 1 d . . .
F11 F 0.2324(4) 0.3702(3) 0.4268(4) 0.0407(11) Uani 1 1 d . . .
F24 F 0.1969(5) 0.5000 -0.0104(5) 0.0344(14) Uani 1 2 d S . .
F25 F 0.2096(5) 0.5000 -0.2152(5) 0.0366(15) Uani 1 2 d S . .
F3B F 0.3134(3) 0.6742(3) 0.1891(4) 0.0368(10) Uani 1 1 d . . .
F12 F 0.1806(5) 0.1899(4) 0.3850(5) 0.0677(17) Uani 1 1 d . . .
F2 F 0.4127(5) 0.5000 0.3304(5) 0.0518(19) Uani 1 2 d S . .
F13 F 0.3603(4) 0.2314(4) 0.4434(5) 0.0597(15) 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
F1 Xe1 F1 180.000(1) 5_566 . ?
F2 Xe2 F2 180.000(1) 5_666 . ?
F3B Xe3 F3A 178.56(16) . . ?
F3B Sr1 F3B 115.1(2) 2_565 . ?
F3B Sr1 F3A 71.20(14) 2_565 3_445 ?
F3B Sr1 F3A 147.40(14) . 3_445 ?
F3B Sr1 F3A 147.40(14) 2_565 4_465 ?
F3B Sr1 F3A 71.20(14) . 4_465 ?
F3A Sr1 F3A 87.30(18) 3_445 4_465 ?
F3B Sr1 F2 67.22(12) 2_565 . ?
F3B Sr1 F2 67.22(12) . . ?
F3A Sr1 F2 136.19(9) 3_445 . ?
F3A Sr1 F2 136.19(9) 4_465 . ?
F3B Sr1 F24 78.95(12) 2_565 . ?
F3B Sr1 F24 78.95(12) . . ?
F3A Sr1 F24 70.79(13) 3_445 . ?
F3A Sr1 F24 70.79(13) 4_465 . ?
F2 Sr1 F24 112.9(2) . . ?
F3B Sr1 F1 122.00(11) 2_565 . ?
F3B Sr1 F1 122.00(11) . . ?
F3A Sr1 F1 66.91(13) 3_445 . ?
F3A Sr1 F1 66.91(13) 4_465 . ?
F2 Sr1 F1 127.0(2) . . ?
F24 Sr1 F1 120.14(18) . . ?
F3B Sr1 F11 129.83(14) 2_565 2_565 ?
F3B Sr1 F11 70.21(14) . 2_565 ?
F3A Sr1 F11 132.46(14) 3_445 2_565 ?
F3A Sr1 F11 82.76(14) 4_465 2_565 ?
F2 Sr1 F11 70.95(16) . 2_565 ?
F24 Sr1 F11 144.52(9) . 2_565 ?
F1 Sr1 F11 66.42(14) . 2_565 ?
F3B Sr1 F11 70.21(14) 2_565 . ?
F3B Sr1 F11 129.83(14) . . ?
F3A Sr1 F11 82.76(14) 3_445 . ?
F3A Sr1 F11 132.46(14) 4_465 . ?
F2 Sr1 F11 70.95(16) . . ?
F24 Sr1 F11 144.52(9) . . ?
F1 Sr1 F11 66.42(14) . . ?
F11 Sr1 F11 70.94(18) 2_565 . ?
F3B Sr1 F22 60.59(11) 2_565 . ?
F3B Sr1 F22 60.59(11) . . ?
F3A Sr1 F22 103.08(12) 3_445 . ?
F3A Sr1 F22 103.08(12) 4_465 . ?
F2 Sr1 F22 67.64(19) . . ?
F24 Sr1 F22 45.27(17) . . ?
F1 Sr1 F22 165.41(16) . . ?
F11 Sr1 F22 124.46(12) 2_565 . ?
F11 Sr1 F22 124.46(12) . . ?
F12 P1 F12 180.000(1) 7_556 . ?
F12 P1 F13 90.8(3) 7_556 7_556 ?
F12 P1 F13 89.2(3) . 7_556 ?
F12 P1 F13 89.2(3) 7_556 . ?
F12 P1 F13 90.8(3) . . ?
F13 P1 F13 180.0(3) 7_556 . ?
F12 P1 F11 89.9(2) 7_556 7_556 ?
F12 P1 F11 90.1(2) . 7_556 ?
F13 P1 F11 89.4(2) 7_556 7_556 ?
F13 P1 F11 90.6(2) . 7_556 ?
F12 P1 F11 90.1(2) 7_556 . ?
F12 P1 F11 89.9(2) . . ?
F13 P1 F11 90.6(2) 7_556 . ?
F13 P1 F11 89.4(2) . . ?
F11 P1 F11 180.000(1) 7_556 . ?
F21 P2 F25 92.2(3) . . ?
F21 P2 F23 91.1(2) . 2_565 ?
F25 P2 F23 90.68(16) . 2_565 ?
F21 P2 F23 91.1(2) . . ?
F25 P2 F23 90.68(16) . . ?
F23 P2 F23 177.4(4) 2_565 . ?
F21 P2 F22 92.7(4) . . ?
F25 P2 F22 175.1(4) . . ?
F23 P2 F22 89.23(16) 2_565 . ?
F23 P2 F22 89.23(16) . . ?
F21 P2 F24 179.7(3) . . ?
F25 P2 F24 88.1(3) . . ?
F23 P2 F24 88.9(2) 2_565 . ?
F23 P2 F24 88.9(2) . . ?
F22 P2 F24 87.0(3) . . ?
Xe1 F1 Sr1 139.6(3) . . ?
P2 F22 Sr1 101.1(3) . . ?
Xe3 F3A Sr1 146.8(2) . 3 ?
P1 F11 Sr1 153.6(2) . . ?
P2 F24 Sr1 126.6(3) . . ?
Xe3 F3B Sr1 154.2(2) . . ?
Xe2 F2 Sr1 140.1(3) . . ?
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 F1 1.996(6) 5_566 ?
Xe1 F1 1.996(6) . ?
Xe2 F2 1.988(5) 5_666 ?
Xe2 F2 1.988(5) . ?
Xe3 F3B 1.971(4) . ?
Xe3 F3A 2.007(4) . ?
Sr1 F3B 2.466(4) 2_565 ?
Sr1 F3B 2.466(4) . ?
Sr1 F3A 2.508(4) 3_445 ?
Sr1 F3A 2.508(4) 4_465 ?
Sr1 F2 2.516(5) . ?
Sr1 F24 2.541(6) . ?
Sr1 F1 2.556(6) . ?
Sr1 F11 2.673(4) 2_565 ?
Sr1 F11 2.673(4) . ?
Sr1 F22 3.126(8) . ?
P1 F12 1.576(5) 7_556 ?
P1 F12 1.576(5) . ?
P1 F13 1.582(5) 7_556 ?
P1 F13 1.582(5) . ?
P1 F11 1.641(4) 7_556 ?
P1 F11 1.641(4) . ?
P2 F21 1.561(7) . ?
P2 F25 1.589(5) . ?
P2 F23 1.591(4) 2_565 ?
P2 F23 1.591(4) . ?
P2 F22 1.599(6) . ?
P2 F24 1.663(6) . ?
F3A Sr1 2.508(4) 3 ?
