#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:12:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179317 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321403.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_4321403
loop_
_publ_author_name
'Berthold Nock'
'Theodosia Maina'
'Achilleas Tsortos'
'Maria Pelecanou'
'Catherine P. Raptopoulou'
'Minas Papadopoulos'
'Hans-Jürgen Pietzsch'
'Chariklia I. Stassinopoulou'
'Aris Terzis'
'Hartmut Spies'
'Georgios Nounesis'
'Efstratios Chiotellis'
_publ_section_title
;
 Glutathione Interaction with SNS/S Mixed-Ligand Complexes of
 Oxorhenium(V): Kinetic Aspects and Characterization of the Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4433
_journal_page_last               4441
_journal_paper_doi               10.1021/ic000350m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_analytical     ReO{[C2H5SCH2CH2N(CH2CH2S)2][SC6H5]}
_chemical_formula_sum            'C14 H22 N O Re S4'
_chemical_formula_weight         534.77
_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
_cell_angle_alpha                93.06(2)
_cell_angle_beta                 110.53(2)
_cell_angle_gamma                75.06(2)
_cell_formula_units_Z            2
_cell_length_a                   11.086(8)
_cell_length_b                   8.624(6)
_cell_length_c                   10.906(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.3
_cell_volume                     942.7(11)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta 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  0.0067
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3493
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.886
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      1.86
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_obs          0.0181
_refine_ls_shift/esd_max         -0.139
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.1516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0522
_refine_ls_wR_factor_obs         0.0517
_reflns_number_observed          3241
_reflns_number_total             3306
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000350m_1.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.1516P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.1516P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        943(1)
_cod_database_code               4321403
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re Re 0.602390(11) 0.076030(12) 0.795351(10) 0.03242(7) Uani 1 d . .
O O 0.6927(3) 0.0698(3) 0.6971(2) 0.0477(6) Uani 1 d . .
S1 S 0.37963(10) 0.19208(11) 0.71027(10) 0.0521(2) Uani 1 d . .
S2 S 0.70339(9) -0.06080(10) 0.99316(8) 0.0418(2) Uani 1 d . .
N1 N 0.5427(3) -0.1488(3) 0.7286(3) 0.0363(6) Uani 1 d . .
S4 S 0.61170(9) 0.31295(10) 0.90266(9) 0.0441(2) Uani 1 d . .
C1 C 0.3090(4) 0.0224(6) 0.6452(5) 0.0604(11) Uani 1 d . .
C2 C 0.4108(4) -0.1129(5) 0.6175(4) 0.0498(9) Uani 1 d . .
C3 C 0.5357(4) -0.2342(4) 0.8420(4) 0.0431(8) Uani 1 d . .
C4 C 0.6626(4) -0.2551(4) 0.9572(4) 0.0464(8) Uani 1 d . .
C5 C 0.6470(4) -0.2538(4) 0.6782(4) 0.0399(7) Uani 1 d . .
C6 C 0.6174(4) -0.4090(5) 0.6190(5) 0.0554(10) Uani 1 d . .
S3 S 0.74932(11) -0.52207(12) 0.56353(10) 0.0530(2) Uani 1 d . .
C7 C 0.8636(6) -0.6356(7) 0.7107(6) 0.0769(14) Uani 1 d . .
C8 C 0.9758(7) -0.7497(9) 0.6807(9) 0.122(3) Uani 1 d . .
H8A H 1.0484(24) -0.7876(56) 0.7609(10) 0.169(22) Uiso 1 calc R .
H8B H 1.0050(41) -0.6955(22) 0.6260(49) 0.169(22) Uiso 1 calc R .
H8C H 0.9459(18) -0.8391(37) 0.6359(53) 0.169(22) Uiso 1 calc R .
C9 C 0.7580(4) 0.2928(4) 1.0440(4) 0.0409(7) Uani 1 d . .
C10 C 0.7479(4) 0.3746(5) 1.1543(4) 0.0474(8) Uani 1 d . .
C11 C 0.8604(5) 0.3669(6) 1.2647(5) 0.0626(11) Uani 1 d . .
C12 C 0.9822(5) 0.2741(7) 1.2669(6) 0.0748(14) Uani 1 d . .
C13 C 0.9940(5) 0.1916(7) 1.1582(6) 0.0719(14) Uani 1 d . .
C14 C 0.8831(4) 0.2021(5) 1.0461(5) 0.0536(10) Uani 1 d . .
H1A H 0.2367(65) 0.0478(73) 0.5794(68) 0.092(20) Uiso 1 d . .
H1B H 0.2699(50) -0.0140(60) 0.7162(51) 0.065(14) Uiso 1 d . .
H2A H 0.3835(37) -0.1995(47) 0.6021(38) 0.037(9) Uiso 1 d . .
H2B H 0.4339(57) -0.0711(67) 0.5248(59) 0.087(17) Uiso 1 d . .
H3A H 0.5194(35) -0.3358(45) 0.8164(36) 0.034(9) Uiso 1 d . .
H3B H 0.4683(40) -0.1572(49) 0.8766(40) 0.044(10) Uiso 1 d . .
H4A H 0.7370(45) -0.3414(56) 0.9483(44) 0.060(12) Uiso 1 d . .
H4B H 0.6368(55) -0.2686(66) 1.0300(59) 0.087(17) Uiso 1 d . .
H5A H 0.7303(35) -0.2831(39) 0.7520(35) 0.030(8) Uiso 1 d . .
H5B H 0.6507(34) -0.1913(42) 0.6116(37) 0.033(9) Uiso 1 d . .
H6A H 0.5350(43) -0.3876(47) 0.5387(43) 0.047(11) Uiso 1 d . .
H6B H 0.5941(52) -0.4785(66) 0.6744(55) 0.078(15) Uiso 1 d . .
H7A H 0.8896(50) -0.5550(63) 0.7756(54) 0.071(15) Uiso 1 d . .
H7B H 0.8184(61) -0.6987(77) 0.7429(62) 0.093(19) Uiso 1 d . .
H10 H 0.6691(42) 0.4233(48) 1.1563(40) 0.045(10) Uiso 1 d . .
H11 H 0.8560(62) 0.4143(72) 1.3345(67) 0.096(19) Uiso 1 d . .
H12 H 1.0593(68) 0.2624(79) 1.3472(71) 0.111(21) Uiso 1 d . .
H13 H 1.0627(51) 0.1310(61) 1.1543(51) 0.068(15) Uiso 1 d . .
H14 H 0.8902(52) 0.1424(64) 0.9788(55) 0.068(15) Uiso 1 d . .
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'
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
_geom_angle_publ_flag
O Re N1 95.74(12) . . ?
O Re S1 117.61(11) . . ?
N1 Re S1 83.95(9) . . ?
O Re S2 118.53(10) . . ?
N1 Re S2 83.39(9) . . ?
S1 Re S2 123.31(4) . . ?
O Re S4 104.61(9) . . ?
N1 Re S4 159.49(9) . . ?
S1 Re S4 84.37(5) . . ?
S2 Re S4 89.03(6) . . ?
C1 S1 Re 103.2(2) . . ?
C4 S2 Re 103.03(13) . . ?
C2 N1 C3 110.9(3) . . ?
C2 N1 C5 108.1(3) . . ?
C3 N1 C5 109.9(3) . . ?
C2 N1 Re 110.4(2) . . ?
C3 N1 Re 109.4(2) . . ?
C5 N1 Re 108.0(2) . . ?
C9 S4 Re 112.75(12) . . ?
C2 C1 S1 110.9(3) . . ?
C1 C2 N1 112.4(3) . . ?
C4 C3 N1 110.7(3) . . ?
C3 C4 S2 109.4(3) . . ?
C6 C5 N1 115.5(3) . . ?
C5 C6 S3 110.9(3) . . ?
C7 S3 C6 101.5(3) . . ?
C8 C7 S3 109.3(5) . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 S4 118.6(3) . . ?
C14 C9 S4 122.4(3) . . ?
C9 C10 C11 120.4(4) . . ?
C12 C11 C10 120.1(4) . . ?
C11 C12 C13 120.2(5) . . ?
C12 C13 C14 120.1(4) . . ?
C13 C14 C9 120.1(4) . . ?
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
Re O 1.695(3) . ?
Re N1 2.214(3) . ?
Re S1 2.276(2) . ?
Re S2 2.279(2) . ?
Re S4 2.307(2) . ?
S1 C1 1.830(5) . ?
S2 C4 1.833(4) . ?
N1 C2 1.505(5) . ?
N1 C3 1.507(5) . ?
N1 C5 1.521(4) . ?
S4 C9 1.779(4) . ?
C1 C2 1.499(6) . ?
C3 C4 1.498(6) . ?
C5 C6 1.517(5) . ?
C6 S3 1.811(4) . ?
S3 C7 1.800(6) . ?
C7 C8 1.497(9) . ?
C9 C10 1.385(5) . ?
C9 C14 1.398(5) . ?
C10 C11 1.386(6) . ?
C11 C12 1.374(7) . ?
C12 C13 1.378(8) . ?
C13 C14 1.384(7) . ?
