#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323141.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_4323141
loop_
_publ_author_name
'Z. Mazej'
'Horst Borrmann'
'Karel Lutar'
'Boris Žemva'
_publ_contact_author
;
       Prof. Dr. Boris Žemva
       Jožef Stefan Institute
       Jamova 39
       SI-1000 Ljubljana
       Slovenia
;
_publ_contact_author_email       BORIS.ZEMVA@IJS.SI
_publ_contact_author_fax         ' +386 61 123 21 25 '
_publ_contact_author_phone       ' +386 61 177 3540 '
_publ_section_title
;
 Metal Coordinated HFA Unique Case
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5912
_journal_page_last               5914
_journal_paper_doi               10.1021/ic980716j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         La(HF)~2~(AsF~6~)~3~
_chemical_formula_sum            'As3 F20 H2 La'
_chemical_formula_weight         745.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Patterson
_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                   10.609(2)
_cell_length_b                   17.262(5)
_cell_length_c                   7.7003(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1410.2(6)
_computing_cell_refinement       'IPDS package (Stoe, 1995)'
_computing_data_collection       'IPDS package (Stoe, 1995)'
_computing_data_reduction        'IPDS package (Stoe, 1995)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4417
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    10.238
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+0.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                1068
_reflns_number_total             1171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980716j.cif
_cod_data_source_block           lahf2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.1985P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.1985P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H2 As3 F20 La'
_cod_database_code               4323141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.43971(3) 0.7500 0.06436(3) 0.01557(12) Uani 1 d S . .
F1 F 0.4004(3) 0.62462(18) -0.0794(3) 0.0389(7) Uani 1 d . . .
H1 H 0.383(7) 0.591(4) -0.073(8) 0.06(2) Uiso 1 d . . .
As1 As 0.56153(5) 0.7500 -0.38566(6) 0.02009(16) Uani 1 d S . .
F2 F 0.4115(4) 0.7500 -0.3005(5) 0.0380(8) Uani 1 d S . .
F3 F 0.6110(3) 0.7500 -0.1674(4) 0.0347(8) Uani 1 d S . .
F4 F 0.7192(3) 0.7500 -0.4570(4) 0.0343(8) Uani 1 d S . .
F5 F 0.5113(4) 0.7500 -0.5977(4) 0.0443(10) Uani 1 d S . .
F6 F 0.5659(3) 0.65344(15) -0.3845(3) 0.0423(7) Uani 1 d . . .
As2 As 0.22952(4) 0.58873(2) 0.34659(4) 0.02023(14) Uani 1 d . . .
F7 F 0.3211(3) 0.66586(15) 0.2602(3) 0.0394(6) Uani 1 d . . .
F8 F 0.1781(3) 0.57115(16) 0.1443(3) 0.0413(7) Uani 1 d . . .
F9 F 0.3500(3) 0.52705(18) 0.3236(3) 0.0507(8) Uani 1 d . . .
F10 F 0.2742(3) 0.61510(18) 0.5464(3) 0.0417(7) Uani 1 d . . .
F11 F 0.1057(3) 0.65812(14) 0.3643(3) 0.0357(6) Uani 1 d . . .
F12 F 0.1290(3) 0.52033(15) 0.4306(3) 0.0440(7) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
La La -0.2871 2.4523 '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
F11 La F11 81.37(13) 4_565 6_656 ?
F11 La F7 81.13(9) 4_565 7_575 ?
F11 La F7 128.40(8) 6_656 7_575 ?
F11 La F7 128.40(8) 4_565 . ?
F11 La F7 81.13(9) 6_656 . ?
F7 La F7 72.97(13) 7_575 . ?
F11 La F1 69.63(10) 4_565 7_575 ?
F11 La F1 142.75(11) 6_656 7_575 ?
F7 La F1 70.61(9) 7_575 7_575 ?
F7 La F1 135.36(10) . 7_575 ?
F11 La F1 142.75(10) 4_565 . ?
F11 La F1 69.62(10) 6_656 . ?
F7 La F1 135.36(10) 7_575 . ?
F7 La F1 70.61(9) . . ?
F1 La F1 122.68(14) 7_575 . ?
F11 La F4 139.27(7) 4_565 6 ?
F11 La F4 139.27(7) 6_656 6 ?
F7 La F4 73.74(9) 7_575 6 ?
F7 La F4 73.74(9) . 6 ?
F1 La F4 71.99(9) 7_575 6 ?
F1 La F4 71.99(9) . 6 ?
F11 La F3 69.02(8) 4_565 . ?
F11 La F3 69.02(8) 6_656 . ?
F7 La F3 143.14(7) 7_575 . ?
F7 La F3 143.14(7) . . ?
F1 La F3 78.83(8) 7_575 . ?
F1 La F3 78.83(8) . . ?
F4 La F3 116.04(10) 6 . ?
F11 La F5 65.19(8) 4_565 1_556 ?
F11 La F5 65.19(8) 6_656 1_556 ?
F7 La F5 63.37(9) 7_575 1_556 ?
F7 La F5 63.37(9) . 1_556 ?
F1 La F5 118.57(7) 7_575 1_556 ?
F1 La F5 118.57(7) . 1_556 ?
F4 La F5 125.74(11) 6 1_556 ?
F3 La F5 118.22(12) . 1_556 ?
F11 La F2 107.54(8) 4_565 . ?
F11 La F2 107.54(8) 6_656 . ?
F7 La F2 124.00(8) 7_575 . ?
F7 La F2 124.00(8) . . ?
F1 La F2 62.35(7) 7_575 . ?
F1 La F2 62.35(7) . . ?
F4 La F2 64.45(10) 6 . ?
F3 La F2 51.59(11) . . ?
F5 La F2 169.81(11) 1_556 . ?
La F1 H1 148(6) . . ?
F6 As1 F6 176.8(2) 7_575 . ?
F6 As1 F5 90.78(10) 7_575 . ?
F6 As1 F5 90.78(10) . . ?
F6 As1 F2 91.36(9) 7_575 . ?
F6 As1 F2 91.36(9) . . ?
F5 As1 F2 94.31(18) . . ?
F6 As1 F4 88.58(9) 7_575 . ?
F6 As1 F4 88.58(9) . . ?
F5 As1 F4 89.89(17) . . ?
F2 As1 F4 175.80(17) . . ?
F6 As1 F3 89.24(10) 7_575 . ?
F6 As1 F3 89.24(10) . . ?
F5 As1 F3 179.26(18) . . ?
F2 As1 F3 84.95(17) . . ?
F4 As1 F3 90.85(15) . . ?
As1 F2 La 106.29(17) . . ?
As1 F3 La 117.16(17) . . ?
As1 F4 La 178.72(17) . 6_655 ?
As1 F5 La 178.2(2) . 1_554 ?
F10 As2 F9 93.10(14) . . ?
F10 As2 F8 174.23(14) . . ?
F9 As2 F8 92.00(14) . . ?
F10 As2 F12 90.96(13) . . ?
F9 As2 F12 94.41(16) . . ?
F8 As2 F12 91.34(13) . . ?
F10 As2 F7 89.17(13) . . ?
F9 As2 F7 91.11(15) . . ?
F8 As2 F7 88.03(13) . . ?
F12 As2 F7 174.47(13) . . ?
F10 As2 F11 87.47(13) . . ?
F9 As2 F11 176.92(14) . . ?
F8 As2 F11 87.30(13) . . ?
F12 As2 F11 88.60(13) . . ?
F7 As2 F11 85.88(13) . . ?
As2 F7 La 163.35(14) . . ?
As2 F11 La 171.32(12) . 6_556 ?
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
La F11 2.433(2) 4_565 ?
La F11 2.433(2) 6_656 ?
La F7 2.443(2) 7_575 ?
La F7 2.443(2) . ?
La F1 2.466(3) 7_575 ?
La F1 2.466(3) . ?
La F4 2.482(3) 6 ?
La F3 2.547(3) . ?
La F5 2.711(3) 1_556 ?
La F2 2.826(4) . ?
F1 H1 0.61(7) . ?
As1 F6 1.667(3) 7_575 ?
As1 F6 1.667(3) . ?
As1 F5 1.718(3) . ?
As1 F2 1.722(4) . ?
As1 F4 1.760(3) . ?
As1 F3 1.760(3) . ?
F4 La 2.482(3) 6_655 ?
F5 La 2.711(3) 1_554 ?
As2 F10 1.673(2) . ?
As2 F9 1.673(3) . ?
As2 F8 1.678(2) . ?
As2 F12 1.717(3) . ?
As2 F7 1.777(2) . ?
As2 F11 1.783(2) . ?
F11 La 2.433(2) 6_556 ?
