#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339956.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_4339956
loop_
_publ_author_name
'Ward, Matthew D.'
'Mesbah, Adel'
'Minasian, Stefan G.'
'Shuh, David K.'
'Tyliszczak, Tolek'
'Lee, Minseong'
'Choi, Eun Sang'
'Lebègue, Sébastien'
'Ibers, James A.'
_publ_section_title
;
 Synthesis and Characterization of Eight Compounds of the MU8Q17 Family:
 ScU8S17, CoU8S17, NiU8S17, TiU8Se17, VU8Se17, CrU8Se17, CoU8Se17, and
 NiU8Se17.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6920
_journal_page_last               6927
_journal_paper_doi               10.1021/ic500721d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Cr1 Se17 U8'
_chemical_formula_sum            'Cr Se17 U8'
_chemical_formula_weight         3298.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.7280(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8485(5)
_cell_length_b                   8.7846(3)
_cell_length_c                   10.8795(4)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3775
_cell_measurement_theta_min      3.182
_cell_volume                     1295.90(8)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3325
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.423
_diffrn_reflns_theta_min         3.826
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    74.057
_exptl_absorpt_correction_T_max  0.438257
_exptl_absorpt_correction_T_min  0.210205
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    8.453
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.022
_refine_diff_density_max         3.878
_refine_diff_density_min         -4.080
_refine_diff_density_rms         0.590
_refine_ls_extinction_coef       0.00055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0262
_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)+(0.0287P)²] where P=(1.0000Fo²+0.0000Fc²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3094
_reflns_number_total             3325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500721d_si_001.cif
_cod_data_source_block           CrU8Se17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4339953--4339960.cif.
;
_cod_database_code               4339956
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.43902(2) 0.25682(2) 0.29707(2) 0.00466(5) Uani 1 1 d . . .
U2 U 0.20297(2) 0.0000 0.45624(2) 0.00445(5) Uani 1 2 d S T P
U3 U 0.67906(2) 0.0000 0.01804(2) 0.00450(5) Uani 1 2 d S T P
Se1 Se 0.12748(3) 0.30652(5) 0.46509(5) 0.00523(8) Uani 1 1 d . . .
Se2 Se 0.36538(3) 0.31286(5) 0.02497(5) 0.00491(8) Uani 1 1 d . . .
Se3 Se 0.05598(5) 0.0000 0.22640(7) 0.00569(11) Uani 1 2 d S T P
Se4 Se 0.21393(5) 0.0000 0.72315(7) 0.00540(11) Uani 1 2 d S T P
Se5 Se 0.30022(5) 0.0000 0.24429(7) 0.00540(11) Uani 1 2 d S T P
Se6 Se 0.52005(5) 0.0000 0.16785(7) 0.00545(11) Uani 1 2 d S T P
Se7 Se 0.0000 0.0000 0.5000 0.00542(15) Uani 1 4 d S T P
Cr1 Cr 0.0000 0.0000 0.0000 0.0049(2) Uani 1 4 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
Se3 U1 Se1 80.136(17) 3 8
Se3 U1 Se5 153.80(2) 3 .
Se1 U1 Se5 116.184(15) 8 .
Se3 U1 Se2 73.054(17) 3 .
Se1 U1 Se2 137.550(15) 8 .
Se5 U1 Se2 81.621(16) . .
Se3 U1 Se1 131.509(17) 3 7_556
Se1 U1 Se1 79.332(15) 8 7_556
Se5 U1 Se1 73.775(17) . 7_556
Se2 U1 Se1 142.662(14) . 7_556
Se3 U1 Se4 83.026(15) 3 7_556
Se1 U1 Se4 135.503(16) 8 7_556
Se5 U1 Se4 96.240(15) . 7_556
Se2 U1 Se4 73.329(17) . 7_556
Se1 U1 Se4 81.794(16) 7_556 7_556
Se3 U1 Se6 98.559(16) 3 .
Se1 U1 Se6 77.156(17) 8 .
Se5 U1 Se6 67.860(16) . .
Se2 U1 Se6 75.071(16) . .
Se1 U1 Se6 118.685(15) 7_556 .
Se4 U1 Se6 146.372(19) 7_556 .
Se3 U1 Se7 65.636(13) 3 3
Se1 U1 Se7 66.513(10) 8 3
Se5 U1 Se7 138.428(15) . 3
Se2 U1 Se7 126.233(10) . 3
Se1 U1 Se7 65.912(10) 7_556 3
Se4 U1 Se7 69.007(13) 7_556 3
Se6 U1 Se7 142.061(14) . 3
Se4 U2 Se1 80.077(16) . 7_556
Se4 U2 Se1 80.077(16) . 4_546
Se1 U2 Se1 72.220(19) 7_556 4_546
Se4 U2 Se3 139.28(2) . .
Se1 U2 Se3 130.205(15) 7_556 .
Se1 U2 Se3 130.205(15) 4_546 .
Se4 U2 Se1 84.942(12) . 6
Se1 U2 Se1 144.625(13) 7_556 6
Se1 U2 Se1 73.733(15) 4_546 6
Se3 U2 Se1 80.389(12) . 6
Se4 U2 Se1 84.942(12) . .
Se1 U2 Se1 73.733(15) 7_556 .
Se1 U2 Se1 144.625(13) 4_546 .
Se3 U2 Se1 80.390(12) . .
Se1 U2 Se1 136.69(2) 6 .
Se4 U2 Se5 149.96(2) . .
Se1 U2 Se5 75.765(15) 7_556 .
Se1 U2 Se5 75.765(15) 4_546 .
Se3 U2 Se5 70.76(2) . .
Se1 U2 Se5 104.814(12) 6 .
Se1 U2 Se5 104.814(12) . .
Se4 U2 Se7 72.126(14) . .
Se1 U2 Se7 134.292(11) 7_556 .
Se1 U2 Se7 134.292(11) 4_546 .
Se3 U2 Se7 67.152(15) . .
Se1 U2 Se7 68.402(10) 6 .
Se1 U2 Se7 68.402(10) . .
Se5 U2 Se7 137.910(16) . .
Se2 U3 Se2 151.69(2) 5_655 2_655
Se2 U3 Se4 102.181(11) 5_655 5_656
Se2 U3 Se4 102.181(11) 2_655 5_656
Se2 U3 Se5 84.264(12) 5_655 5_655
Se2 U3 Se5 84.264(12) 2_655 5_655
Se4 U3 Se5 144.50(2) 5_656 5_655
Se2 U3 Se6 86.033(11) 5_655 .
Se2 U3 Se6 86.033(12) 2_655 .
Se4 U3 Se6 76.05(2) 5_656 .
Se5 U3 Se6 139.45(2) 5_655 .
Se2 U3 Se2 132.960(12) 5_655 8
Se2 U3 Se2 68.615(15) 2_655 8
Se4 U3 Se2 73.338(15) 5_656 8
Se5 U3 Se2 76.921(15) 5_655 8
Se6 U3 Se2 134.365(14) . 8
Se2 U3 Se2 68.615(15) 5_655 3_545
Se2 U3 Se2 132.960(12) 2_655 3_545
Se4 U3 Se2 73.338(15) 5_656 3_545
Se5 U3 Se2 76.921(15) 5_655 3_545
Se6 U3 Se2 134.365(14) . 3_545
Se2 U3 Se2 65.292(18) 8 3_545
Se2 U3 Se6 75.846(11) 5_655 5_655
Se2 U3 Se6 75.846(11) 2_655 5_655
Se4 U3 Se6 148.42(2) 5_656 5_655
Se5 U3 Se6 67.078(19) 5_655 5_655
Se6 U3 Se6 72.37(2) . 5_655
Se2 U3 Se6 131.213(14) 8 5_655
Se2 U3 Se6 131.213(14) 3_545 5_655
U2 Se1 U2 106.267(15) 7_556 .
U2 Se1 U1 150.279(19) 7_556 8_455
U2 Se1 U1 94.861(14) . 8_455
U2 Se1 U1 103.282(16) 7_556 7_556
U2 Se1 U1 91.872(14) . 7_556
U1 Se1 U1 96.527(14) 8_455 7_556
Cr1 Se2 U3 138.506(19) 3 5_655
Cr1 Se2 U1 95.917(15) 3 .
U3 Se2 U1 91.309(14) 5_655 .
Cr1 Se2 U3 106.513(15) 3 3_455
U3 Se2 U3 111.384(15) 5_655 3_455
U1 Se2 U3 103.388(15) . 3_455
Cr1 Se3 U1 100.957(18) . 3_445
Cr1 Se3 U1 100.957(18) . 8_455
U1 Se3 U1 95.83(2) 3_445 8_455
Cr1 Se3 U2 154.54(3) . .
U1 Se3 U2 96.009(18) 3_445 .
U1 Se3 U2 96.009(18) 8_455 .
U2 Se4 U3 152.98(3) . 5_656
U2 Se4 U1 91.978(17) . 4_546
U3 Se4 U1 106.630(18) 5_656 4_546
U2 Se4 U1 91.978(17) . 7_556
U3 Se4 U1 106.630(18) 5_656 7_556
U1 Se4 U1 91.40(2) 4_546 7_556
U2 Se5 U3 158.44(3) . 5_655
U2 Se5 U1 103.618(18) . 6
U3 Se5 U1 90.040(17) 5_655 6
U2 Se5 U1 103.619(18) . .
U3 Se5 U1 90.039(17) 5_655 .
U1 Se5 U1 100.06(2) 6 .
U3 Se6 U1 130.003(11) . .
U3 Se6 U1 130.004(11) . 6
U1 Se6 U1 97.77(2) . 6
U3 Se6 U3 107.63(2) . 5_655
U1 Se6 U3 86.398(15) . 5_655
U1 Se6 U3 86.398(15) 6 5_655
U2 Se7 U2 180.0 . 5_556
U2 Se7 U1 90.909(5) . 3_445
U2 Se7 U1 89.091(5) 5_556 3_445
U2 Se7 U1 89.091(5) . 7_556
U2 Se7 U1 90.909(5) 5_556 7_556
U1 Se7 U1 180.0 3_445 7_556
U2 Se7 U1 89.091(5) . 4_546
U2 Se7 U1 90.909(5) 5_556 4_546
U1 Se7 U1 91.622(7) 3_445 4_546
U1 Se7 U1 88.378(7) 7_556 4_546
U2 Se7 U1 90.909(5) . 8_455
U2 Se7 U1 89.091(5) 5_556 8_455
U1 Se7 U1 88.378(7) 3_445 8_455
U1 Se7 U1 91.622(7) 7_556 8_455
U1 Se7 U1 180.0 4_546 8_455
Se3 Cr1 Se3 180.0 . 5
Se3 Cr1 Se2 88.938(17) . 3_445
Se3 Cr1 Se2 91.063(17) 5 3_445
Se3 Cr1 Se2 91.062(17) . 7
Se3 Cr1 Se2 88.937(17) 5 7
Se2 Cr1 Se2 180.000(14) 3_445 7
Se3 Cr1 Se2 91.062(16) . 4_545
Se3 Cr1 Se2 88.937(17) 5 4_545
Se2 Cr1 Se2 99.38(2) 3_445 4_545
Se2 Cr1 Se2 80.62(2) 7 4_545
Se3 Cr1 Se2 88.938(16) . 8_455
Se3 Cr1 Se2 91.063(17) 5 8_455
Se2 Cr1 Se2 80.62(2) 3_445 8_455
Se2 Cr1 Se2 99.38(2) 7 8_455
Se2 Cr1 Se2 180.000(14) 4_545 8_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Se3 2.8783(5) 3
U1 Se1 2.9195(5) 8
U1 Se5 2.9438(5) .
U1 Se2 2.9696(5) .
U1 Se1 2.9702(5) 7_556
U1 Se4 2.9847(5) 7_556
U1 Se6 2.9945(5) .
U1 Se7 3.06475(18) 3
U2 Se4 2.8768(7) .
U2 Se1 2.8840(5) 7_556
U2 Se1 2.8840(5) 4_546
U2 Se3 2.8856(7) .
U2 Se1 2.8971(5) 6
U2 Se1 2.8972(5) .
U2 Se5 2.8972(8) .
U2 Se7 2.9447(3) .
U3 Se2 2.8345(5) 5_655
U3 Se2 2.8345(5) 2_655
U3 Se4 2.9032(7) 5_656
U3 Se5 2.9259(7) 5_655
U3 Se6 2.9942(7) .
U3 Se2 3.0475(5) 8
U3 Se2 3.0475(5) 3_545
U3 Se6 3.0701(7) 5_655
Se1 U2 2.8839(5) 7_556
Se1 U1 2.9195(5) 8_455
Se1 U1 2.9701(5) 7_556
Se2 Cr1 2.5412(5) 3
Se2 U3 2.8345(5) 5_655
Se2 U3 3.0474(5) 3_455
Se3 Cr1 2.4273(7) .
Se3 U1 2.8783(5) 3_445
Se3 U1 2.8783(5) 8_455
Se4 U3 2.9032(7) 5_656
Se4 U1 2.9847(5) 4_546
Se4 U1 2.9847(5) 7_556
Se5 U3 2.9258(7) 5_655
Se5 U1 2.9438(5) 6
Se6 U1 2.9945(5) 6
Se6 U3 3.0702(7) 5_655
Se7 U2 2.9448(3) 5_556
Se7 U1 3.06472(18) 3_445
Se7 U1 3.06472(18) 7_556
Se7 U1 3.06472(18) 4_546
Se7 U1 3.06472(18) 8_455
Cr1 Se3 2.4273(7) 5
Cr1 Se2 2.5412(5) 3_445
Cr1 Se2 2.5412(5) 7
Cr1 Se2 2.5412(5) 4_545
Cr1 Se2 2.5412(5) 8_455
