#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102892.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_8102892
loop_
_publ_author_name
'Hj. Mattausch'
'A. Simon'
_publ_section_title
;
Crystal structure of hexalanthanum osmium decaiodide, La₆OsI₁₀
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               121
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'I10 La6 Os'
_chemical_formula_weight         2292.66
_chemical_name_common            'hexalanthanum osmium decaiodide'
_chemical_name_systematic
; 
 hexalanthanum monoosmium decaiodode 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.62(2)
_cell_angle_beta                 97.62(2)
_cell_angle_gamma                106.02(2)
_cell_formula_units_Z            1
_cell_length_a                   8.033(1)
_cell_length_b                   9.861(1)
_cell_length_c                   10.048(1)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      2.9
_cell_volume                     703.4(2)
_computing_cell_refinement       'IPDS package (Stoe, Darmstadt)'
_computing_data_collection       'IPDS package (Stoe, Darmstadt)'
_computing_data_reduction        'IPDS package (Stoe, Darmstadt)'
_computing_molecular_graphics    'ATOMS 5.0'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'IPDS-I (Stoe, Darmstadt)'
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    12.929
_exptl_absorpt_correction_T_max  0.7121
_exptl_absorpt_correction_T_min  0.2281
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED 1.22 [3], XSHAPE 1.03 [4]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.00000(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          1.996
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                4042
_reflns_number_total             4733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409817.cff
_cod_data_source_block           re3452mc
_cod_original_cell_volume        703.38(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.5000 0.0000 0.5000 0.00970(5) Uani 1 1 f d S . .
La1 La 0.61890(3) 0.04092(3) 0.24896(2) 0.01525(5) Uani 1 2 i d . . .
La2 La 0.12869(3) 0.85702(3) 0.31902(2) 0.01434(5) Uani 1 2 i d . . .
La3 La 0.52624(3) 0.71825(3) 0.41575(2) 0.01566(6) Uani 1 2 i d . . .
I1 I 0.22558(5) 0.91087(5) 0.03556(3) 0.03216(9) Uani 1 2 i d . . .
I2 I -0.05061(4) 0.81496(3) -0.40980(3) 0.01783(6) Uani 1 2 i d . . .
I3 I 0.13134(5) 0.52533(4) 0.22100(4) 0.03439(9) Uani 1 2 i d . . .
I4 I -0.30739(4) 0.72410(3) -0.86281(3) 0.01954(6) Uani 1 2 i d . . .
I5 I 0.58841(6) 0.37089(4) 0.31692(4) 0.03221(9) Uani 1 2 i d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.8919 1.1868 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.6411 1.6148 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -0.5280 5.1558 '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
La3 Os1 La3 180.0 2_666 1_545 ?
La3 Os1 La1 90.191(19) 2_666 2_656 ?
La3 Os1 La1 89.809(19) 1_545 2_656 ?
La3 Os1 La1 89.809(19) 2_666 . ?
La3 Os1 La1 90.191(19) 1_545 . ?
La1 Os1 La1 180.0 2_656 . ?
La3 Os1 La2 92.46(3) 2_666 1_545 ?
La3 Os1 La2 87.54(3) 1_545 1_545 ?
La1 Os1 La2 91.355(18) 2_656 1_545 ?
La1 Os1 La2 88.645(18) . 1_545 ?
La3 Os1 La2 87.54(3) 2_666 2_666 ?
La3 Os1 La2 92.46(3) 1_545 2_666 ?
La1 Os1 La2 88.646(18) 2_656 2_666 ?
La1 Os1 La2 91.354(18) . 2_666 ?
La2 Os1 La2 180.000(6) 1_545 2_666 ?
Os1 La1 I5 95.49(2) . . ?
Os1 La1 I4 95.288(19) . 1_646 ?
I5 La1 I4 168.913(12) . 1_646 ?
Os1 La1 I1 96.221(19) . 1_545 ?
I5 La1 I1 86.60(3) . 1_545 ?
I4 La1 I1 94.82(3) 1_646 1_545 ?
Os1 La1 I2 95.58(2) . 2_665 ?
I5 La1 I2 92.11(3) . 2_665 ?
I4 La1 I2 84.25(3) 1_646 2_665 ?
I1 La1 I2 168.198(12) 1_545 2_665 ?
Os1 La1 I1 177.539(12) . 2_665 ?
I5 La1 I1 85.43(2) . 2_665 ?
I4 La1 I1 83.70(2) 1_646 2_665 ?
I1 La1 I1 86.106(19) 1_545 2_665 ?
I2 La1 I1 82.10(2) 2_665 2_665 ?
Os1 La1 La3 42.982(9) . 2_666 ?
I5 La1 La3 52.526(16) . 2_666 ?
I4 La1 La3 138.108(15) 1_646 2_666 ?
I1 La1 La3 93.76(2) 1_545 2_666 ?
I2 La1 La3 94.76(2) 2_665 2_666 ?
I1 La1 La3 137.815(14) 2_665 2_666 ?
Os1 La1 La3 42.806(13) . 1_545 ?
I5 La1 La3 138.268(13) . 1_545 ?
I4 La1 La3 52.620(11) 1_646 1_545 ?
I1 La1 La3 95.35(2) 1_545 1_545 ?
I2 La1 La3 93.42(2) 2_665 1_545 ?
I1 La1 La3 136.296(17) 2_665 1_545 ?
La3 La1 La3 85.788(14) 2_666 1_545 ?
Os1 La1 La2 46.153(18) . 1_545 ?
I5 La1 La2 94.37(2) . 1_545 ?
I4 La1 La2 94.97(2) 1_646 1_545 ?
I1 La1 La2 50.175(13) 1_545 1_545 ?
I2 La1 La2 141.611(12) 2_665 1_545 ?
I1 La1 La2 136.111(19) 2_665 1_545 ?
La3 La1 La2 60.94(2) 2_666 1_545 ?
La3 La1 La2 58.043(16) 1_545 1_545 ?
Os1 La1 La2 44.776(11) . 2_666 ?
I5 La1 La2 93.34(3) . 2_666 ?
I4 La1 La2 92.47(2) 1_646 2_666 ?
I1 La1 La2 140.870(18) 1_545 2_666 ?
I2 La1 La2 50.90(2) 2_665 2_666 ?
I1 La1 La2 132.945(14) 2_665 2_666 ?
La3 La1 La2 57.321(14) 2_666 2_666 ?
La3 La1 La2 59.98(2) 1_545 2_666 ?
La2 La1 La2 90.93(2) 1_545 2_666 ?
Os1 La2 I3 95.78(3) 1_565 . ?
Os1 La2 I1 95.64(2) 1_565 . ?
I3 La2 I1 95.25(2) . . ?
Os1 La2 I2 93.30(2) 1_565 2_575 ?
I3 La2 I2 170.235(13) . 2_575 ?
I1 La2 I2 87.40(2) . 2_575 ?
Os1 La2 I2 94.295(18) 1_565 1_556 ?
I3 La2 I2 90.75(2) . 1_556 ?
I1 La2 I2 167.810(13) . 1_556 ?
I2 La2 I2 84.988(19) 2_575 1_556 ?
Os1 La2 I4 173.776(10) 1_565 1_556 ?
I3 La2 I4 89.54(3) . 1_556 ?
I1 La2 I4 87.07(2) . 1_556 ?
I2 La2 I4 81.20(3) 2_575 1_556 ?
I2 La2 I4 82.373(18) 1_556 1_556 ?
Os1 La2 La3 43.547(12) 1_565 . ?
I3 La2 La3 52.26(2) . . ?
I1 La2 La3 96.761(18) . . ?
I2 La2 La3 136.83(2) 2_575 . ?
I2 La2 La3 95.303(16) 1_556 . ?
I4 La2 La3 141.775(14) 1_556 . ?
Os1 La2 La3 41.311(18) 1_565 2_676 ?
I3 La2 La3 137.057(16) . 2_676 ?
I1 La2 La3 91.68(2) . 2_676 ?
I2 La2 La3 52.010(14) 2_575 2_676 ?
I2 La2 La3 91.13(2) 1_556 2_676 ?
I4 La2 La3 133.19(2) 1_556 2_676 ?
La3 La2 La3 84.86(2) . 2_676 ?
Os1 La2 La1 45.202(11) 1_565 1_565 ?
I3 La2 La1 95.66(2) . 1_565 ?
I1 La2 La1 50.55(2) . 1_565 ?
I2 La2 La1 93.28(2) 2_575 1_565 ?
I2 La2 La1 139.384(18) 1_556 1_565 ?
I4 La2 La1 137.560(13) 1_556 1_565 ?
La3 La2 La1 59.430(12) . 1_565 ?
La3 La2 La1 57.91(2) 2_676 1_565 ?
Os1 La2 La1 43.869(17) 1_565 2_666 ?
I3 La2 La1 92.62(3) . 2_666 ?
I1 La2 La1 139.388(14) . 2_666 ?
I2 La2 La1 91.44(2) 2_575 2_666 ?
I2 La2 La1 50.518(12) 1_556 2_666 ?
I4 La2 La1 132.85(2) 1_556 2_666 ?
La3 La2 La1 58.358(18) . 2_666 ?
La3 La2 La1 57.35(2) 2_676 2_666 ?
La1 La2 La1 89.07(2) 1_565 2_666 ?
Os1 La3 I3 99.33(3) 1_565 . ?
Os1 La3 I5 98.396(19) 1_565 2_666 ?
I3 La3 I5 89.68(2) . 2_666 ?
Os1 La3 I4 98.26(2) 1_565 1_656 ?
I3 La3 I4 93.38(2) . 1_656 ?
I5 La3 I4 162.334(13) 2_666 1_656 ?
Os1 La3 I2 98.14(3) 1_565 1_656 ?
I3 La3 I2 162.527(14) . 1_656 ?
I5 La3 I2 87.44(2) 2_666 1_656 ?
I4 La3 I2 84.429(19) 1_656 1_656 ?
Os1 La3 I5 176.377(13) 1_565 . ?
I3 La3 I5 84.21(3) . . ?
I5 La3 I5 82.331(19) 2_666 . ?
I4 La3 I5 80.68(2) 1_656 . ?
I2 La3 I5 78.32(3) 1_656 . ?
Os1 La3 La2 48.91(2) 1_565 . ?
I3 La3 La2 50.449(14) . . ?
I5 La3 La2 97.772(18) 2_666 . ?
I4 La3 La2 97.580(17) 1_656 . ?
I2 La3 La2 147.021(13) 1_656 . ?
I5 La3 La2 134.59(2) . . ?
Os1 La3 La1 47.209(15) 1_565 2_666 ?
I3 La3 La1 95.89(2) . 2_666 ?
I5 La3 La1 51.210(11) 2_666 2_666 ?
I4 La3 La1 145.272(12) 1_656 2_666 ?
I2 La3 La1 95.70(2) 1_656 2_666 ?
I5 La3 La1 133.503(16) . 2_666 ?
La2 La3 La1 64.321(18) . 2_666 ?
Os1 La3 La1 47.004(10) 1_565 1_565 ?
I3 La3 La1 96.78(2) . 1_565 ?
I5 La3 La1 145.369(15) 2_666 1_565 ?
I4 La3 La1 51.406(15) 1_656 1_565 ?
I2 La3 La1 95.36(2) 1_656 1_565 ?
I5 La3 La1 132.083(13) . 1_565 ?
La2 La3 La1 62.527(15) . 1_565 ?
La1 La3 La1 94.212(14) 2_666 1_565 ?
Os1 La3 La2 46.233(13) 1_565 2_676 ?
I3 La3 La2 145.517(19) . 2_676 ?
I5 La3 La2 93.63(2) 2_666 2_676 ?
I4 La3 La2 93.64(2) 1_656 2_676 ?
I2 La3 La2 51.93(2) 1_656 2_676 ?
I5 La3 La2 130.251(16) . 2_676 ?
La2 La3 La2 95.14(2) . 2_676 ?
La1 La3 La2 61.149(19) 2_666 2_676 ?
La1 La3 La2 62.668(14) 1_565 2_676 ?
La2 I1 La1 79.279(19) . 1_565 ?
La2 I1 La1 172.001(16) . 2_665 ?
La1 I1 La1 93.894(19) 1_565 2_665 ?
La1 I2 La2 96.88(3) 2_665 2_575 ?
La1 I2 La3 171.076(12) 2_665 1_454 ?
La2 I2 La3 76.06(3) 2_575 1_454 ?
La1 I2 La2 78.585(19) 2_665 1_554 ?
La2 I2 La2 95.01(2) 2_575 1_554 ?
La3 I2 La2 96.403(18) 1_454 1_554 ?
La2 I3 La3 77.29(3) . . ?
La1 I4 La3 75.975(19) 1_464 1_454 ?
La1 I4 La2 97.38(3) 1_464 1_554 ?
La3 I4 La2 96.295(19) 1_454 1_554 ?
La1 I5 La3 76.26(2) . 2_666 ?
La1 I5 La3 173.615(14) . . ?
La3 I5 La3 97.669(19) 2_666 . ?
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
Os1 La3 2.7109(5) 2_666 ?
Os1 La3 2.7109(5) 1_545 ?
Os1 La1 2.9179(5) 2_656 ?
Os1 La1 2.9179(5) . ?
Os1 La2 2.9656(9) 1_545 ?
Os1 La2 2.9656(9) 2_666 ?
La1 I5 3.1905(6) . ?
La1 I4 3.2139(6) 1_646 ?
La1 I1 3.2305(10) 1_545 ?
La1 I2 3.3143(10) 2_665 ?
La1 I1 3.3834(6) 2_665 ?
La1 La3 3.9762(9) 2_666 ?
La1 La3 3.9894(7) 1_545 ?
La1 La2 4.1109(9) 1_545 ?
La1 La2 4.2092(10) 2_666 ?
La2 Os1 2.9656(9) 1_565 ?
La2 I3 3.1073(6) . ?
La2 I1 3.2133(6) . ?
La2 I2 3.3280(6) 2_575 ?
La2 I2 3.3323(6) 1_556 ?
La2 I4 3.4009(10) 1_556 ?
La2 La3 3.9312(7) . ?
La2 La3 4.1027(15) 2_676 ?
La2 La1 4.1109(9) 1_565 ?
La2 La1 4.2092(10) 2_666 ?
La3 Os1 2.7109(5) 1_565 ?
La3 I3 3.1870(11) . ?
La3 I5 3.2485(6) 2_666 ?
La3 I4 3.2675(6) 1_656 ?
La3 I2 3.3316(9) 1_656 ?
La3 I5 3.4456(7) . ?
La3 La1 3.9762(9) 2_666 ?
La3 La1 3.9894(7) 1_565 ?
La3 La2 4.1027(15) 2_676 ?
I1 La1 3.2305(10) 1_565 ?
I1 La1 3.3834(6) 2_665 ?
I2 La1 3.3143(10) 2_665 ?
I2 La2 3.3280(6) 2_575 ?
I2 La3 3.3316(9) 1_454 ?
I2 La2 3.3323(6) 1_554 ?
I4 La1 3.2139(6) 1_464 ?
I4 La3 3.2675(6) 1_454 ?
I4 La2 3.4009(10) 1_554 ?
I5 La3 3.2485(6) 2_666 ?
