#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:45:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180517 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/86/7218698.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_7218698
loop_
_publ_author_name
'Mironov, Yuri V.'
'Brylev, Konstantin A.'
'Smolentsev, Anton I.'
'Ermolaev, Andrey V.'
'Kitamura, N.'
'Fedorov, Vladimir E.'
_publ_section_title
;
 NEW MIXED-LIGAND CYANOHYDROXO OCTAHEDRAL CLUSTER COMPLEX
 trans-[Re6S8(CN)2(OH)4]4--, ITS LUMINESCENCE PROPERTIES AND CHEMICAL
 REACTIVITY
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10697K
_journal_year                    2014
_chemical_formula_moiety         'C2 H4 N2 O4 Re6 S8, 2(Cu H12 N4), 2(H2 O)'
_chemical_formula_sum            'C2 H32 Cu2 N10 O6 Re6 S8'
_chemical_formula_weight         1793.14
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.188(5)
_cell_angle_beta                 111.206(6)
_cell_angle_gamma                101.782(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5493(6)
_cell_length_b                   9.3230(6)
_cell_length_c                   11.1684(7)
_cell_measurement_temperature    173(2)
_cell_volume                     806.27(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7837
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.266
_exptl_absorpt_correction_T_max  0.2470
_exptl_absorpt_correction_T_min  0.0516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.217
_refine_diff_density_min         -3.626
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2585
_reflns_number_total             3531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10697k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        806.27(9)
_cod_database_code               7218698
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_calc_flag
_atom_site_refinement_flags
Re1 Re 0.55963(6) 0.58424(6) -0.12719(5) 0.01605(16) Uani 1 1 d .
Cu1 Cu 1.0000 1.0000 0.0000 0.0346(7) Uani 1 2 d S
S1 S 0.4406(4) 0.7868(4) -0.0874(4) 0.0218(8) Uani 1 1 d .
O1 O 0.6929(16) 0.8815(13) 0.2203(12) 0.045(3) Uani 1 1 d .
H1 H 0.6894 0.8708 0.2937 0.054 Uiso 1 1 calc R
N1 N 0.647(2) 0.707(2) -0.3734(19) 0.066(5) Uani 1 1 d U
C1 C 0.6248(18) 0.6792(17) -0.2774(15) 0.026(3) Uani 1 1 d U
Re2 Re 0.58724(6) 0.67828(6) 0.10227(5) 0.01624(16) Uani 1 1 d .
Cu2 Cu 1.0000 0.5000 0.5000 0.0268(6) Uani 1 2 d S
S2 S 0.7205(5) 0.5469(4) 0.2764(3) 0.0232(8) Uani 1 1 d .
O2 O 0.9454(11) 0.3994(11) 0.1488(9) 0.022(2) Uani 1 1 d .
H2 H 1.0108 0.4372 0.1117 0.026 Uiso 1 1 calc R
Re3 Re 0.71138(6) 0.45462(6) 0.06817(5) 0.01309(15) Uani 1 1 d .
S3 S 0.6706(4) 0.3722(4) -0.1506(3) 0.0180(7) Uani 1 1 d .
S4 S 0.8346(4) 0.7023(4) 0.0395(4) 0.0213(8) Uani 1 1 d .
N11 N 1.2195(18) 0.9631(16) 0.1250(17) 0.048(4) Uani 1 1 d .
H11A H 1.2619 0.9047 0.0833 0.071 Uiso 1 1 calc R
H11B H 1.1986 0.9173 0.1900 0.071 Uiso 1 1 calc R
H11C H 1.2981 1.0507 0.1587 0.071 Uiso 1 1 calc R
N12 N 0.9617(19) 1.0919(15) 0.1454(14) 0.039(4) Uani 1 1 d .
H12A H 0.9193 1.0202 0.1861 0.058 Uiso 1 1 calc R
H12B H 0.8847 1.1491 0.1150 0.058 Uiso 1 1 calc R
H12C H 1.0635 1.1489 0.2023 0.058 Uiso 1 1 calc R
N21 N 1.041(2) 0.6993(16) 0.5893(14) 0.048(4) Uani 1 1 d .
H21A H 1.0215 0.6912 0.6641 0.072 Uiso 1 1 calc R
H21B H 0.9676 0.7497 0.5372 0.072 Uiso 1 1 calc R
H21C H 1.1517 0.7488 0.6079 0.072 Uiso 1 1 calc R
N22 N 1.1587(16) 0.5797(18) 0.4077(13) 0.043(4) Uani 1 1 d .
H22A H 1.1774 0.6798 0.4140 0.065 Uiso 1 1 calc R
H22B H 1.1088 0.5412 0.3228 0.065 Uiso 1 1 calc R
H22C H 1.2611 0.5537 0.4448 0.065 Uiso 1 1 calc R
O1W O 0.773(3) 0.872(3) 0.462(2) 0.051(7) Uani 0.50 1 d PU
O2W O 1.091(3) 0.885(3) 0.357(2) 0.046(7) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C1 Re1 S2 92.1(4) . 2_665
C1 Re1 S3 92.5(5) . .
S2 Re1 S3 89.43(12) 2_665 .
C1 Re1 S4 93.7(4) . .
S2 Re1 S4 174.14(12) 2_665 .
S3 Re1 S4 89.62(12) . .
C1 Re1 S1 93.1(5) . .
S2 Re1 S1 90.30(13) 2_665 .
S3 Re1 S1 174.48(11) . .
S4 Re1 S1 90.09(12) . .
C1 Re1 Re2 134.0(4) . 2_665
S2 Re1 Re2 57.21(9) 2_665 2_665
S3 Re1 Re2 57.71(8) . 2_665
S4 Re1 Re2 117.65(9) . 2_665
S1 Re1 Re2 117.81(8) . 2_665
C1 Re1 Re3 135.4(4) . .
S2 Re1 Re3 117.16(9) 2_665 .
S3 Re1 Re3 57.60(8) . .
S4 Re1 Re3 57.71(9) . .
S1 Re1 Re3 117.87(9) . .
Re2 Re1 Re3 59.97(2) 2_665 .
C1 Re1 Re2 135.8(4) . .
S2 Re1 Re2 117.64(9) 2_665 .
S3 Re1 Re2 117.86(8) . .
S4 Re1 Re2 58.00(9) . .
S1 Re1 Re2 57.61(9) . .
Re2 Re1 Re2 90.14(2) 2_665 .
Re3 Re1 Re2 60.28(2) . .
C1 Re1 Re3 134.4(4) . 2_665
S2 Re1 Re3 57.77(9) 2_665 2_665
S3 Re1 Re3 117.93(8) . 2_665
S4 Re1 Re3 117.88(9) . 2_665
S1 Re1 Re3 57.59(8) . 2_665
Re2 Re1 Re3 60.25(2) 2_665 2_665
Re3 Re1 Re3 90.22(2) . 2_665
Re2 Re1 Re3 59.92(2) . 2_665
N12 Cu1 N12 179.999(3) 2_775 .
N12 Cu1 N11 90.7(7) 2_775 .
N12 Cu1 N11 89.3(6) . .
N12 Cu1 N11 89.3(6) 2_775 2_775
N12 Cu1 N11 90.7(7) . 2_775
N11 Cu1 N11 179.999(2) . 2_775
Re2 S1 Re3 64.69(9) . 2_665
Re2 S1 Re1 64.73(9) . .
Re3 S1 Re1 64.80(9) 2_665 .
Re2 O1 H1 109.5 . .
N1 C1 Re1 167.8(16) . .
O1 Re2 S2 92.3(4) . .
O1 Re2 S3 94.2(4) . 2_665
S2 Re2 S3 89.38(12) . 2_665
O1 Re2 S1 93.6(4) . .
S2 Re2 S1 174.12(13) . .
S3 Re2 S1 90.23(12) 2_665 .
O1 Re2 S4 92.1(4) . .
S2 Re2 S4 90.00(13) . .
S3 Re2 S4 173.63(11) 2_665 .
S1 Re2 S4 89.74(12) . .
O1 Re2 Re3 136.1(4) . 2_665
S2 Re2 Re3 117.50(9) . 2_665
S3 Re2 Re3 57.52(8) 2_665 2_665
S1 Re2 Re3 57.67(8) . 2_665
S4 Re2 Re3 117.47(9) . 2_665
O1 Re2 Re1 135.3(4) . 2_665
S2 Re2 Re1 57.49(9) . 2_665
S3 Re2 Re1 57.34(9) 2_665 2_665
S1 Re2 Re1 117.66(8) . 2_665
S4 Re2 Re1 117.29(9) . 2_665
Re3 Re2 Re1 60.03(2) 2_665 2_665
O1 Re2 Re1 134.8(4) . .
S2 Re2 Re1 117.57(10) . .
S3 Re2 Re1 117.57(8) 2_665 .
S1 Re2 Re1 57.66(9) . .
S4 Re2 Re1 57.39(9) . .
Re3 Re2 Re1 60.10(2) 2_665 .
Re1 Re2 Re1 89.86(2) 2_665 .
O1 Re2 Re3 133.8(4) . .
S2 Re2 Re3 57.74(9) . .
S3 Re2 Re3 117.27(9) 2_665 .
S1 Re2 Re3 117.50(10) . .
S4 Re2 Re3 57.38(8) . .
Re3 Re2 Re3 90.08(2) 2_665 .
Re1 Re2 Re3 59.95(2) 2_665 .
Re1 Re2 Re3 59.86(2) . .
N21 Cu2 N21 180.0(8) 2_766 .
N21 Cu2 N22 89.2(7) 2_766 .
N21 Cu2 N22 90.8(7) . .
N21 Cu2 N22 90.8(7) 2_766 2_766
N21 Cu2 N22 89.2(7) . 2_766
N22 Cu2 N22 179.999(2) . 2_766
Re2 S2 Re1 65.30(9) . 2_665
Re2 S2 Re3 65.39(9) . .
Re1 S2 Re3 65.05(9) 2_665 .
Re3 O2 H2 109.5 . .
O2 Re3 S3 94.2(3) . .
O2 Re3 S1 91.3(3) . 2_665
S3 Re3 S1 90.30(13) . 2_665
O2 Re3 S2 92.6(3) . .
S3 Re3 S2 173.14(12) . .
S1 Re3 S2 89.94(13) 2_665 .
O2 Re3 S4 94.6(3) . .
S3 Re3 S4 89.35(12) . .
S1 Re3 S4 174.06(12) 2_665 .
S2 Re3 S4 89.70(13) . .
O2 Re3 Re2 134.5(3) . 2_665
S3 Re3 Re2 57.65(8) . 2_665
S1 Re3 Re2 57.65(9) 2_665 2_665
S2 Re3 Re2 117.11(9) . 2_665
S4 Re3 Re2 117.50(9) . 2_665
O2 Re3 Re1 137.0(3) . .
S3 Re3 Re1 57.37(9) . .
S1 Re3 Re1 117.61(9) 2_665 .
S2 Re3 Re1 116.70(9) . .
S4 Re3 Re1 57.52(9) . .
Re2 Re3 Re1 60.00(2) 2_665 .
O2 Re3 Re1 133.2(3) . 2_665
S3 Re3 Re1 117.58(8) . 2_665
S1 Re3 Re1 57.61(9) 2_665 2_665
S2 Re3 Re1 57.18(9) . 2_665
S4 Re3 Re1 117.55(9) . 2_665
Re2 Re3 Re1 59.98(2) 2_665 2_665
Re1 Re3 Re1 89.78(2) . 2_665
O2 Re3 Re2 135.5(3) . .
S3 Re3 Re2 117.21(9) . .
S1 Re3 Re2 117.39(9) 2_665 .
S2 Re3 Re2 56.87(9) . .
S4 Re3 Re2 57.78(9) . .
Re2 Re3 Re2 89.92(2) 2_665 .
Re1 Re3 Re2 59.86(2) . .
Re1 Re3 Re2 59.80(2) 2_665 .
Re1 S3 Re3 65.02(9) . .
Re1 S3 Re2 64.95(9) . 2_665
Re3 S3 Re2 64.83(9) . 2_665
Re1 S4 Re3 64.77(8) . .
Re1 S4 Re2 64.61(8) . .
Re3 S4 Re2 64.84(8) . .
Cu1 N11 H11A 109.5 . .
Cu1 N11 H11B 109.5 . .
H11A N11 H11B 109.5 . .
Cu1 N11 H11C 109.5 . .
H11A N11 H11C 109.5 . .
H11B N11 H11C 109.5 . .
Cu1 N12 H12A 109.5 . .
Cu1 N12 H12B 109.5 . .
H12A N12 H12B 109.5 . .
Cu1 N12 H12C 109.5 . .
H12A N12 H12C 109.5 . .
H12B N12 H12C 109.5 . .
Cu2 N21 H21A 109.5 . .
Cu2 N21 H21B 109.5 . .
H21A N21 H21B 109.5 . .
Cu2 N21 H21C 109.5 . .
H21A N21 H21C 109.5 . .
H21B N21 H21C 109.5 . .
Cu2 N22 H22A 109.5 . .
Cu2 N22 H22B 109.5 . .
H22A N22 H22B 109.5 . .
Cu2 N22 H22C 109.5 . .
H22A N22 H22C 109.5 . .
H22B N22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 2.121(14) .
Re1 S2 2.402(4) 2_665
Re1 S3 2.404(4) .
Re1 S4 2.413(3) .
Re1 S1 2.418(4) .
Re1 Re2 2.5873(7) 2_665
Re1 Re3 2.5881(8) .
Re1 Re2 2.5881(8) .
Re1 Re3 2.5912(7) 2_665
Cu1 N12 1.967(14) 2_775
Cu1 N12 1.967(14) .
Cu1 N11 1.999(15) .
Cu1 N11 1.999(15) 2_775
S1 Re2 2.417(4) .
S1 Re3 2.417(3) 2_665
O1 Re2 2.095(11) .
O1 H1 0.8400 .
N1 C1 1.18(2) .
Re2 S2 2.394(4) .
Re2 S3 2.414(3) 2_665
Re2 S4 2.429(3) .
Re2 Re3 2.5863(7) 2_665
Re2 Re1 2.5873(7) 2_665
Re2 Re3 2.5991(8) .
Cu2 N21 1.978(15) 2_766
Cu2 N21 1.978(15) .
Cu2 N22 2.029(13) .
Cu2 N22 2.029(13) 2_766
S2 Re1 2.402(4) 2_665
S2 Re3 2.418(4) .
O2 Re3 2.057(9) .
O2 H2 0.8400 .
Re3 S3 2.411(3) .
Re3 S1 2.417(3) 2_665
Re3 S4 2.418(3) .
Re3 Re2 2.5863(7) 2_665
Re3 Re1 2.5912(7) 2_665
S3 Re2 2.414(3) 2_665
N11 H11A 0.9100 .
N11 H11B 0.9100 .
N11 H11C 0.9100 .
N12 H12A 0.9100 .
N12 H12B 0.9100 .
N12 H12C 0.9100 .
N21 H21A 0.9100 .
N21 H21B 0.9100 .
N21 H21C 0.9100 .
N22 H22A 0.9100 .
N22 H22B 0.9100 .
N22 H22C 0.9100 .
