#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339953.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_4339953
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         'S17 Sc U8'
_chemical_formula_sum            'S17 Sc U8'
_chemical_formula_weight         2494.22
_chemical_name_systematic        'Scandium octauranium heptadecasulfide'
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3559(4)
_cell_length_b                   8.4468(2)
_cell_length_c                   10.5455(3)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      3.34
_cell_volume                     1165.67(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14370
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    57.135
_exptl_absorpt_correction_T_max  0.1604
_exptl_absorpt_correction_T_min  0.0359
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.061
_refine_diff_density_max         3.469
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.402
_refine_ls_extinction_coef       0.00046(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   1.632
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.632
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0184P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                2855
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500721d_si_001.cif
_cod_data_source_block           ScU8S17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               4339953
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
U1 U 0.441203(11) 0.255402(14) 0.299203(13) 0.00617(4) Uani 1 1 d .
U2 U 0.205845(15) 0.0000 0.458932(18) 0.00600(5) Uani 1 2 d S
U3 U 0.680570(15) 0.0000 0.020029(18) 0.00607(5) Uani 1 2 d S
Sc1 Sc 0.0000 0.0000 0.0000 0.0059(2) Uani 1 4 d S
S1 S 0.12753(7) 0.30443(10) 0.46742(9) 0.00736(15) Uani 1 1 d .
S2 S 0.36385(7) 0.30676(10) 0.03338(9) 0.00723(15) Uani 1 1 d .
S3 S 0.06094(11) 0.0000 0.23351(13) 0.0079(2) Uani 1 2 d S
S4 S 0.21002(11) 0.0000 0.72195(13) 0.0080(2) Uani 1 2 d S
S5 S 0.30328(11) 0.0000 0.24606(13) 0.0072(2) Uani 1 2 d S
S6 S 0.52001(11) 0.0000 0.16726(13) 0.0073(2) Uani 1 2 d S
S7 S 0.0000 0.0000 0.5000 0.0070(3) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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
S3 U1 S1 79.02(3) 3 8
S3 U1 S5 154.62(4) 3 .
S1 U1 S5 116.79(3) 8 .
S3 U1 S2 75.70(3) 3 .
S1 U1 S2 139.50(3) 8 .
S5 U1 S2 79.93(3) . .
S3 U1 S1 130.49(3) 3 7_556
S1 U1 S1 79.57(3) 8 7_556
S5 U1 S1 74.00(3) . 7_556
S2 U1 S1 140.47(3) . 7_556
S3 U1 S4 82.91(3) 3 7_556
S1 U1 S4 134.66(3) 8 7_556
S5 U1 S4 96.54(3) . 7_556
S2 U1 S4 72.51(3) . 7_556
S1 U1 S4 81.42(3) 7_556 7_556
S3 U1 S6 98.75(3) 3 .
S1 U1 S6 78.83(3) 8 .
S5 U1 S6 67.54(3) . .
S2 U1 S6 74.42(3) . .
S1 U1 S6 119.91(3) 7_556 .
S4 U1 S6 145.36(4) 7_556 .
S3 U1 S7 64.86(3) 3 3
S1 U1 S7 66.178(19) 8 3
S5 U1 S7 138.43(3) . 3
S2 U1 S7 126.702(18) . 3
S1 U1 S7 65.684(19) 7_556 3
S4 U1 S7 68.49(2) 7_556 3
S6 U1 S7 143.26(3) . 3
S3 U1 U3 110.08(3) 3 5_655
S1 U1 U3 126.049(19) 8 5_655
S5 U1 U3 44.78(3) . 5_655
S2 U1 U3 41.437(18) . 5_655
S1 U1 U3 118.651(19) 7_556 5_655
S4 U1 U3 99.17(3) 7_556 5_655
S6 U1 U3 47.52(3) . 5_655
S7 U1 U3 166.768(5) 3 5_655
S3 U1 U2 98.75(2) 3 7_556
S1 U1 U2 99.99(2) 8 7_556
S5 U1 U2 97.74(3) . 7_556
S2 U1 U2 114.65(2) . 7_556
S1 U1 U2 42.979(18) 7_556 7_556
S4 U1 U2 42.58(3) 7_556 7_556
S6 U1 U2 161.88(2) . 7_556
S7 U1 U2 44.664(3) 3 7_556
U3 U1 U2 128.706(6) 5_655 7_556
S3 U2 S1 129.27(3) . 7_556
S3 U2 S1 129.27(3) . 4_546
S1 U2 S1 73.67(4) 7_556 4_546
S3 U2 S4 137.52(4) . .
S1 U2 S4 82.18(3) 7_556 .
S1 U2 S4 82.18(3) 4_546 .
S3 U2 S1 79.85(2) . 6
S1 U2 S1 146.31(2) 7_556 6
S1 U2 S1 74.02(3) 4_546 6
S4 U2 S1 84.26(2) . 6
S3 U2 S1 79.85(2) . .
S1 U2 S1 74.02(3) 7_556 .
S1 U2 S1 146.31(2) 4_546 .
S4 U2 S1 84.26(2) . .
S1 U2 S1 134.91(4) 6 .
S3 U2 S5 70.59(4) . .
S1 U2 S5 75.42(3) 7_556 .
S1 U2 S5 75.42(3) 4_546 .
S4 U2 S5 151.89(4) . .
S1 U2 S5 105.22(2) 6 .
S1 U2 S5 105.22(2) . .
S3 U2 S7 66.43(3) . .
S1 U2 S7 134.60(2) 7_556 .
S1 U2 S7 134.60(2) 4_546 .
S4 U2 S7 71.09(3) . .
S1 U2 S7 67.51(2) 6 .
S1 U2 S7 67.51(2) . .
S5 U2 S7 137.02(3) . .
S3 U2 U1 101.36(3) . 7_556
S1 U2 U1 89.01(2) 7_556 7_556
S1 U2 U1 126.17(2) 4_546 7_556
S4 U2 U1 44.59(2) . 7_556
S1 U2 U1 102.52(2) 6 7_556
S1 U2 U1 44.033(19) . 7_556
S5 U2 U1 148.998(6) . 7_556
S7 U2 U1 46.325(3) . 7_556
S3 U2 U1 101.36(3) . 4_546
S1 U2 U1 126.17(2) 7_556 4_546
S1 U2 U1 89.01(2) 4_546 4_546
S4 U2 U1 44.59(2) . 4_546
S1 U2 U1 44.033(19) 6 4_546
S1 U2 U1 102.52(2) . 4_546
S5 U2 U1 148.998(6) . 4_546
S7 U2 U1 46.325(3) . 4_546
U1 U2 U1 60.872(5) 7_556 4_546
S2 U3 S2 148.45(4) 5_655 2_655
S2 U3 S4 104.59(2) 5_655 5_656
S2 U3 S4 104.59(2) 2_655 5_656
S2 U3 S5 81.45(2) 5_655 5_655
S2 U3 S5 81.45(2) 2_655 5_655
S4 U3 S5 145.24(4) 5_656 5_655
S2 U3 S6 87.49(2) 5_655 .
S2 U3 S6 87.49(2) 2_655 .
S4 U3 S6 77.20(4) 5_656 .
S5 U3 S6 137.56(4) 5_655 .
S2 U3 S2 134.03(2) 5_655 8
S2 U3 S2 67.67(3) 2_655 8
S4 U3 S2 71.70(3) 5_656 8
S5 U3 S2 79.65(3) 5_655 8
S6 U3 S2 132.77(3) . 8
S2 U3 S2 67.67(3) 5_655 3_545
S2 U3 S2 134.03(2) 2_655 3_545
S4 U3 S2 71.70(3) 5_656 3_545
S5 U3 S2 79.65(3) 5_655 3_545
S6 U3 S2 132.77(3) . 3_545
S2 U3 S2 67.92(4) 8 3_545
S2 U3 S6 74.41(2) 5_655 5_655
S2 U3 S6 74.41(2) 2_655 5_655
S4 U3 S6 149.26(4) 5_656 5_655
S5 U3 S6 65.50(4) 5_655 5_655
S6 U3 S6 72.06(4) . 5_655
S2 U3 S6 131.48(2) 8 5_655
S2 U3 S6 131.48(2) 3_545 5_655
S2 U3 U1 43.89(2) 5_655 5_655
S2 U3 U1 107.66(2) 2_655 5_655
S4 U3 U1 147.744(3) 5_656 5_655
S5 U3 U1 44.037(19) 5_655 5_655
S6 U3 U1 103.22(2) . 5_655
S2 U3 U1 122.023(19) 8 5_655
S2 U3 U1 86.325(18) 3_545 5_655
S6 U3 U1 45.153(17) 5_655 5_655
S2 U3 U1 107.66(2) 5_655 2_655
S2 U3 U1 43.89(2) 2_655 2_655
S4 U3 U1 147.744(4) 5_656 2_655
S5 U3 U1 44.037(19) 5_655 2_655
S6 U3 U1 103.22(2) . 2_655
S2 U3 U1 86.325(18) 8 2_655
S2 U3 U1 122.023(19) 3_545 2_655
S6 U3 U1 45.153(17) 5_655 2_655
U1 U3 U1 64.284(5) 5_655 2_655
S3 Sc1 S3 180.0 . 5
S3 Sc1 S2 87.90(3) . 3_445
S3 Sc1 S2 92.10(3) 5 3_445
S3 Sc1 S2 92.10(3) . 7
S3 Sc1 S2 87.90(3) 5 7
S2 Sc1 S2 180.00(4) 3_445 7
S3 Sc1 S2 92.10(3) . 4_545
S3 Sc1 S2 87.90(3) 5 4_545
S2 Sc1 S2 99.26(4) 3_445 4_545
S2 Sc1 S2 80.74(4) 7 4_545
S3 Sc1 S2 87.90(3) . 8_455
S3 Sc1 S2 92.10(3) 5 8_455
S2 Sc1 S2 80.74(4) 3_445 8_455
S2 Sc1 S2 99.26(4) 7 8_455
S2 Sc1 S2 180.00(3) 4_545 8_455
U2 S1 U2 105.98(3) 7_556 .
U2 S1 U1 148.51(4) 7_556 8_455
U2 S1 U1 96.03(3) . 8_455
U2 S1 U1 104.20(3) 7_556 7_556
U2 S1 U1 92.99(3) . 7_556
U1 S1 U1 96.70(3) 8_455 7_556
Sc1 S2 U3 136.81(4) 3 5_655
Sc1 S2 U1 96.16(3) 3 .
U3 S2 U1 94.67(3) 5_655 .
Sc1 S2 U3 104.62(3) 3 3_455
U3 S2 U3 112.34(3) 5_655 3_455
U1 S2 U3 105.70(3) . 3_455
Sc1 S3 U2 155.51(6) . .
Sc1 S3 U1 99.16(4) . 3_445
U2 S3 U1 97.18(4) . 3_445
Sc1 S3 U1 99.16(4) . 8_455
U2 S3 U1 97.18(4) . 8_455
U1 S3 U1 95.84(4) 3_445 8_455
U2 S4 U3 150.62(6) . 5_656
U2 S4 U1 92.83(3) . 4_546
U3 S4 U1 107.23(3) 5_656 4_546
U2 S4 U1 92.83(3) . 7_556
U3 S4 U1 107.23(3) 5_656 7_556
U1 S4 U1 92.23(4) 4_546 7_556
U2 S5 U1 103.28(3) . .
U2 S5 U1 103.28(3) . 6
U1 S5 U1 99.85(4) . 6
U2 S5 U3 157.27(6) . 5_655
U1 S5 U3 91.18(3) . 5_655
U1 S5 U3 91.18(3) 6 5_655
U1 S6 U1 97.11(4) . 6
U1 S6 U3 129.98(2) . .
U1 S6 U3 129.98(2) 6 .
U1 S6 U3 87.33(3) . 5_655
U1 S6 U3 87.33(3) 6 5_655
U3 S6 U3 107.94(4) . 5_655
U2 S7 U2 180.0 . 5_556
U2 S7 U1 90.989(4) . 3_445
U2 S7 U1 89.011(4) 5_556 3_445
U2 S7 U1 89.011(4) . 7_556
U2 S7 U1 90.989(4) 5_556 7_556
U1 S7 U1 180.0 3_445 7_556
U2 S7 U1 89.011(4) . 4_546
U2 S7 U1 90.989(4) 5_556 4_546
U1 S7 U1 91.099(5) 3_445 4_546
U1 S7 U1 88.901(5) 7_556 4_546
U2 S7 U1 90.989(4) . 8_455
U2 S7 U1 89.011(4) 5_556 8_455
U1 S7 U1 88.901(5) 3_445 8_455
U1 S7 U1 91.099(5) 7_556 8_455
U1 S7 U1 180.0 4_546 8_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 S3 2.7837(10) 3
U1 S1 2.7982(10) 8
U1 S5 2.8193(9) .
U1 S2 2.8206(9) .
U1 S1 2.8387(9) 7_556
U1 S4 2.8667(10) 7_556
U1 S6 2.8781(9) .
U1 S7 2.95030(14) 3
U1 U3 4.0550(2) 5_655
U1 U2 4.0785(2) 7_556
U2 S3 2.7490(14) .
U2 S1 2.7556(10) 7_556
U2 S1 2.7556(10) 4_546
U2 S4 2.7630(13) .
U2 S1 2.7842(9) 6
U2 S1 2.7842(9) .
U2 S5 2.8108(14) .
U2 S7 2.8674(2) .
U2 U1 4.0785(2) 7_556
U2 U1 4.0785(2) 4_546
U3 S2 2.6925(9) 5_655
U3 S2 2.6925(9) 2_655
U3 S4 2.8194(14) 5_656
U3 S5 2.8570(14) 5_655
U3 S6 2.8880(14) .
U3 S2 2.9221(10) 8
U3 S2 2.9221(10) 3_545
U3 S6 2.9936(14) 5_655
U3 U1 4.0550(2) 5_655
U3 U1 4.0550(2) 2_655
Sc1 S3 2.4341(14) .
Sc1 S3 2.4341(14) 5
Sc1 S2 2.5200(9) 3_445
Sc1 S2 2.5200(9) 7
Sc1 S2 2.5200(9) 4_545
Sc1 S2 2.5200(9) 8_455
S1 U2 2.7556(10) 7_556
S1 U1 2.7982(10) 8_455
S1 U1 2.8387(9) 7_556
S2 Sc1 2.5200(9) 3
S2 U3 2.6925(9) 5_655
S2 U3 2.9221(10) 3_455
S3 U1 2.7837(9) 3_445
S3 U1 2.7837(9) 8_455
S4 U3 2.8194(14) 5_656
S4 U1 2.8666(10) 4_546
S4 U1 2.8666(10) 7_556
S5 U1 2.8194(9) 6
S5 U3 2.8570(14) 5_655
S6 U1 2.8781(9) 6
S6 U3 2.9936(14) 5_655
S7 U2 2.8674(2) 5_556
S7 U1 2.95027(14) 3_445
S7 U1 2.95027(14) 7_556
S7 U1 2.95027(14) 4_546
S7 U1 2.95027(14) 8_455
