#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339958.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_4339958
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         'Co Se17 U8'
_chemical_formula_sum            'Co Se17 U8'
_chemical_formula_weight         3305.49
_chemical_name_systematic
; 
 Cobalt(II) octauranium(IV) heptadecaselinide   
;
_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
_audit_update_record
;
2012-08-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.798(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8743(7)
_cell_length_b                   8.7194(4)
_cell_length_c                   10.8342(5)
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.522
_cell_measurement_theta_min      2.776
_cell_volume                     1282.98(11)
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008c)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008c)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14126
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    75.025
_exptl_absorpt_correction_T_max  0.0565
_exptl_absorpt_correction_T_min  0.0154
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed, SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.497
_refine_diff_density_min         -2.027
_refine_diff_density_rms         0.527
_refine_ls_extinction_coef       0.00093(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.812
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.812
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0290
_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+(0.0283P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2058
_reflns_number_total             2089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500721d_si_001.cif
_cod_data_source_block           CoU8Se17
_cod_depositor_comments
'Adding full bibliography for 4339953--4339960.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4339958
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 0.439955(19) 0.25646(3) 0.29538(2) 0.00819(11) Uani 1 1 d .
U2 U 0.20178(3) 0.0000 0.45596(3) 0.00802(12) Uani 1 2 d S
U3 U 0.68162(3) 0.0000 0.01742(3) 0.00824(12) Uani 1 2 d S
Co1 Co 0.0000 0.0000 0.0000 0.0105(4) Uani 1 4 d S
Se1 Se 0.12725(5) 0.30671(9) 0.46649(7) 0.00839(16) Uani 1 1 d .
Se2 Se 0.36552(5) 0.31017(9) 0.02770(7) 0.00819(16) Uani 1 1 d .
Se3 Se 0.05700(7) 0.0000 0.22605(10) 0.0092(2) Uani 1 2 d S
Se4 Se 0.21209(7) 0.0000 0.72211(9) 0.0081(2) Uani 1 2 d S
Se5 Se 0.30068(7) 0.0000 0.24591(9) 0.0081(2) Uani 1 2 d S
Se6 Se 0.52034(7) 0.0000 0.16897(9) 0.0080(2) Uani 1 2 d S
Se7 Se 0.0000 0.0000 0.5000 0.0090(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
Co Co 0.3494 0.9721 '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 Se2 73.99(3) 3 .
Se3 U1 Se1 80.08(3) 3 8
Se2 U1 Se1 138.72(2) . 8
Se3 U1 Se5 154.81(3) 3 .
Se2 U1 Se5 81.62(2) . .
Se1 U1 Se5 116.10(2) 8 .
Se3 U1 Se6 98.71(2) 3 .
Se2 U1 Se6 75.57(2) . .
Se1 U1 Se6 77.32(2) 8 .
Se5 U1 Se6 68.62(2) . .
Se3 U1 Se1 131.37(3) 3 7_556
Se2 U1 Se1 141.75(2) . 7_556
Se1 U1 Se1 79.05(2) 8 7_556
Se5 U1 Se1 72.84(2) . 7_556
Se6 U1 Se1 118.52(2) . 7_556
Se3 U1 Se4 83.49(2) 3 7_556
Se2 U1 Se4 73.67(2) . 7_556
Se1 U1 Se4 134.70(2) 8 7_556
Se5 U1 Se4 95.77(2) . 7_556
Se6 U1 Se4 147.23(3) . 7_556
Se1 U1 Se4 80.97(2) 7_556 7_556
Se3 U1 Se7 65.83(2) 3 3
Se2 U1 Se7 126.784(18) . 3
Se1 U1 Se7 66.153(16) 8 3
Se5 U1 Se7 137.16(2) . 3
Se6 U1 Se7 141.98(2) . 3
Se1 U1 Se7 65.573(16) 7_556 3
Se4 U1 Se7 68.584(18) 7_556 3
Se4 U2 Se3 139.42(3) . .
Se4 U2 Se1 84.506(18) . .
Se3 U2 Se1 80.828(17) . .
Se4 U2 Se1 84.506(18) . 6
Se3 U2 Se1 80.828(17) . 6
Se1 U2 Se1 136.64(3) . 6
Se4 U2 Se5 149.47(3) . .
Se3 U2 Se5 71.11(3) . .
Se1 U2 Se5 105.292(17) . .
Se1 U2 Se5 105.293(17) 6 .
Se4 U2 Se1 80.67(2) . 7_556
Se3 U2 Se1 129.87(2) . 7_556
Se1 U2 Se1 74.15(2) . 7_556
Se1 U2 Se1 144.13(2) 6 7_556
Se5 U2 Se1 74.64(2) . 7_556
Se4 U2 Se1 80.67(2) . 4_546
Se3 U2 Se1 129.87(2) . 4_546
Se1 U2 Se1 144.12(2) . 4_546
Se1 U2 Se1 74.15(2) 6 4_546
Se5 U2 Se1 74.64(2) . 4_546
Se1 U2 Se1 71.32(3) 7_556 4_546
Se4 U2 Se7 71.85(2) . .
Se3 U2 Se7 67.57(2) . .
Se1 U2 Se7 68.352(16) . .
Se1 U2 Se7 68.351(16) 6 .
Se5 U2 Se7 138.68(2) . .
Se1 U2 Se7 134.919(17) 7_556 .
Se1 U2 Se7 134.919(17) 4_546 .
Se2 U3 Se2 149.70(3) 5_655 2_655
Se2 U3 Se4 102.919(16) 5_655 5_656
Se2 U3 Se4 102.919(16) 2_655 5_656
Se2 U3 Se5 83.830(17) 5_655 5_655
Se2 U3 Se5 83.830(17) 2_655 5_655
Se4 U3 Se5 145.47(3) 5_656 5_655
Se2 U3 Se2 134.41(2) 5_655 8
Se2 U3 Se2 69.10(2) 2_655 8
Se4 U3 Se2 72.98(2) 5_656 8
Se5 U3 Se2 78.27(2) 5_655 8
Se2 U3 Se2 69.10(2) 5_655 3_545
Se2 U3 Se2 134.41(2) 2_655 3_545
Se4 U3 Se2 72.98(2) 5_656 3_545
Se5 U3 Se2 78.27(2) 5_655 3_545
Se2 U3 Se2 66.37(3) 8 3_545
Se2 U3 Se6 85.568(17) 5_655 .
Se2 U3 Se6 85.568(17) 2_655 .
Se4 U3 Se6 76.02(3) 5_656 .
Se5 U3 Se6 138.52(3) 5_655 .
Se2 U3 Se6 133.64(2) 8 .
Se2 U3 Se6 133.64(2) 3_545 .
Se2 U3 Se6 74.854(16) 5_655 5_655
Se2 U3 Se6 74.855(16) 2_655 5_655
Se4 U3 Se6 147.61(3) 5_656 5_655
Se5 U3 Se6 66.93(3) 5_655 5_655
Se2 U3 Se6 131.85(2) 8 5_655
Se2 U3 Se6 131.85(2) 3_545 5_655
Se6 U3 Se6 71.59(3) . 5_655
Se3 Co1 Se3 180.0 . 5
Se3 Co1 Se2 88.65(2) . 3_445
Se3 Co1 Se2 91.35(2) 5 3_445
Se3 Co1 Se2 91.35(2) . 7
Se3 Co1 Se2 88.65(2) 5 7
Se2 Co1 Se2 180.00(4) 3_445 7
Se3 Co1 Se2 91.35(2) . 4_545
Se3 Co1 Se2 88.65(2) 5 4_545
Se2 Co1 Se2 99.33(3) 3_445 4_545
Se2 Co1 Se2 80.67(3) 7 4_545
Se3 Co1 Se2 88.65(2) . 8_455
Se3 Co1 Se2 91.35(2) 5 8_455
Se2 Co1 Se2 80.67(3) 3_445 8_455
Se2 Co1 Se2 99.33(3) 7 8_455
Se2 Co1 Se2 180.00(3) 4_545 8_455
U2 Se1 U2 105.85(2) . 7_556
U2 Se1 U1 94.58(2) . 8_455
U2 Se1 U1 149.93(3) 7_556 8_455
U2 Se1 U1 92.37(2) . 7_556
U2 Se1 U1 103.91(2) 7_556 7_556
U1 Se1 U1 96.89(2) 8_455 7_556
Co1 Se2 U3 138.95(3) 3 5_655
Co1 Se2 U1 95.87(2) 3 .
U3 Se2 U1 92.36(2) 5_655 .
Co1 Se2 U3 105.77(3) 3 3_455
U3 Se2 U3 110.90(2) 5_655 3_455
U1 Se2 U3 104.45(2) . 3_455
Co1 Se3 U2 155.31(4) . .
Co1 Se3 U1 100.38(3) . 3_445
U2 Se3 U1 96.11(3) . 3_445
Co1 Se3 U1 100.38(3) . 8_455
U2 Se3 U1 96.11(3) . 8_455
U1 Se3 U1 95.66(3) 3_445 8_455
U2 Se4 U3 153.01(4) . 5_656
U2 Se4 U1 92.71(2) . 4_546
U3 Se4 U1 105.95(3) 5_656 4_546
U2 Se4 U1 92.71(2) . 7_556
U3 Se4 U1 105.95(3) 5_656 7_556
U1 Se4 U1 91.21(3) 4_546 7_556
U2 Se5 U3 157.01(4) . 5_655
U2 Se5 U1 104.92(2) . 6
U3 Se5 U1 89.69(2) 5_655 6
U2 Se5 U1 104.92(2) . .
U3 Se5 U1 89.69(2) 5_655 .
U1 Se5 U1 99.39(3) 6 .
U1 Se6 U1 98.26(3) 6 .
U1 Se6 U3 129.818(16) 6 .
U1 Se6 U3 129.818(16) . .
U1 Se6 U3 85.73(2) 6 5_655
U1 Se6 U3 85.73(2) . 5_655
U3 Se6 U3 108.41(3) . 5_655
U2 Se7 U2 180.0 5_556 .
U2 Se7 U1 89.447(7) 5_556 3_445
U2 Se7 U1 90.553(7) . 3_445
U2 Se7 U1 90.553(7) 5_556 7_556
U2 Se7 U1 89.447(7) . 7_556
U1 Se7 U1 180.0 3_445 7_556
U2 Se7 U1 90.553(7) 5_556 4_546
U2 Se7 U1 89.447(7) . 4_546
U1 Se7 U1 92.105(11) 3_445 4_546
U1 Se7 U1 87.895(11) 7_556 4_546
U2 Se7 U1 89.447(7) 5_556 8_455
U2 Se7 U1 90.553(7) . 8_455
U1 Se7 U1 87.895(11) 3_445 8_455
U1 Se7 U1 92.105(11) 7_556 8_455
U1 Se7 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 Se3 2.8653(7) 3
U1 Se2 2.9106(8) .
U1 Se1 2.9193(7) 8
U1 Se5 2.9322(7) .
U1 Se6 2.9571(7) .
U1 Se1 2.9686(8) 7_556
U1 Se4 2.9719(7) 7_556
U1 Se7 3.0599(3) 3
U2 Se4 2.8578(10) .
U2 Se3 2.8624(11) .
U2 Se1 2.8779(8) .
U2 Se1 2.8780(8) 6
U2 Se5 2.8877(11) .
U2 Se1 2.8912(8) 7_556
U2 Se1 2.8912(8) 4_546
U2 Se7 2.9345(4) .
U3 Se2 2.8018(8) 5_655
U3 Se2 2.8018(8) 2_655
U3 Se4 2.9045(10) 5_656
U3 Se5 2.9132(10) 5_655
U3 Se2 3.0243(8) 8
U3 Se2 3.0243(8) 3_545
U3 Se6 3.0340(10) .
U3 Se6 3.1009(10) 5_655
Co1 Se3 2.4148(10) .
Co1 Se3 2.4149(10) 5
Co1 Se2 2.5573(7) 3_445
Co1 Se2 2.5573(7) 7
Co1 Se2 2.5573(7) 4_545
Co1 Se2 2.5573(7) 8_455
Se1 U2 2.8912(8) 7_556
Se1 U1 2.9193(7) 8_455
Se1 U1 2.9686(8) 7_556
Se2 Co1 2.5574(7) 3
Se2 U3 2.8018(8) 5_655
Se2 U3 3.0243(8) 3_455
Se3 U1 2.8653(7) 3_445
Se3 U1 2.8653(7) 8_455
Se4 U3 2.9045(10) 5_656
Se4 U1 2.9719(7) 4_546
Se4 U1 2.9719(7) 7_556
Se5 U3 2.9132(10) 5_655
Se5 U1 2.9322(7) 6
Se6 U1 2.9571(7) 6
Se6 U3 3.1009(10) 5_655
Se7 U2 2.9345(4) 5_556
Se7 U1 3.0599(3) 3_445
Se7 U1 3.0599(3) 7_556
Se7 U1 3.0599(3) 4_546
Se7 U1 3.0599(3) 8_455
