#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:16:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179835 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013168.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_7013168
loop_
_publ_author_name
'David Martín'
'Carlos Piera'
'Ulderico Mazzi'
'Raffaella Rossin'
'Xavier Solans'
'Mercè Font-Bardia'
'Joan Suades'
_publ_section_title
;
 Rhenium and technetium-99m complexes with coenzyme M (MESNA)
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3041
_journal_page_last               3045
_journal_paper_doi               10.1039/b305042d
_journal_year                    2003
_chemical_formula_sum            'C6 H16 Na O6 Re S5'
_chemical_formula_weight         553.68
_chemical_name_common            'C6 H16 Na1 O6 Re1 S5'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7020(10)
_cell_length_b                   10.0090(10)
_cell_length_c                   20.6250(10)
_cell_measurement_reflns_used    4211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1587.6(3)
_computing_cell_refinement       marxds
_computing_data_collection       marxds
_computing_data_reduction        marxds
_computing_molecular_graphics    ORTEP
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.226
_diffrn_measured_fraction_theta_max 0.226
_diffrn_measurement_device_type  mar340
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6276
_diffrn_reflns_theta_full        99.12
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    8.352
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   'phi scan'
_exptl_crystal_colour            browm
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0408P)²+15.2188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                1173
_reflns_number_total             3321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305042d.txt
_cod_data_source_block           suem13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+15.2188P] 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^)+(0.0408P)^2^+15.2188P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7013168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.46501(6) 0.97837(9) 0.340737(18) 0.0258(5) Uani 1 d . . .
Na Na -0.0852(6) 0.6709(9) 0.0220(2) 0.035(3) Uani 1 d . . .
S1 S 0.5644(5) 1.0275(7) 0.24065(15) 0.036(2) Uani 1 d . . .
S2 S 0.7127(4) 1.0988(7) 0.37960(14) 0.036(2) Uani 1 d . . .
S3 S 0.5507(5) 0.8301(7) 0.42220(15) 0.039(2) Uani 1 d . . .
S4 S 0.3336(4) 0.7918(6) 0.29565(13) 0.034(2) Uani 1 d . . .
S5 S 0.0738(4) 0.9625(7) 0.11809(13) 0.027(2) Uani 1 d . . .
O1 O 0.2957(12) 1.0751(17) 0.3633(4) 0.032(5) Uani 1 d . . .
O2 O -0.0274(13) 1.0898(18) 0.1219(4) 0.044(6) Uani 1 d . . .
O3 O 0.2318(13) 0.9735(14) 0.0829(4) 0.039(6) Uani 1 d . . .
O4 O -0.0208(13) 0.8509(17) 0.0939(4) 0.042(6) Uani 1 d . . .
O5 O 0.1120(15) 0.5077(13) 0.0716(4) 0.033(6) Uani 1 d . . .
O6 O -0.3190(12) 0.7623(16) -0.0367(4) 0.044(6) Uani 1 d . . .
C1 C 0.7263(19) 1.151(3) 0.2529(6) 0.060(11) Uani 1 d . . .
H1 H 0.7952 1.1557 0.2149 0.072 Uiso 1 calc R . .
H1A H 0.6721 1.2370 0.2586 0.072 Uiso 1 calc R . .
C2 C 0.8367(17) 1.120(2) 0.3088(6) 0.041(9) Uani 1 d . . .
H2 H 0.9202 1.1917 0.3164 0.050 Uiso 1 calc R . .
H2A H 0.9007 1.0387 0.3010 0.050 Uiso 1 calc R . .
C3 C 0.8396(14) 0.9869(19) 0.4313(5) 0.046(9) Uani 1 d . . .
H3 H 0.9001 0.9230 0.4053 0.044 Uiso 1 calc R . .
H3A H 0.9251 1.0366 0.4578 0.044 Uiso 1 calc R . .
C4 C 0.715(2) 0.915(3) 0.4743(6) 0.059(9) Uani 1 d . . .
H4 H 0.6597 0.9784 0.5021 0.071 Uiso 1 calc R . .
H4A H 0.7778 0.8502 0.5016 0.071 Uiso 1 calc R . .
C5 C 0.2604(15) 0.821(2) 0.2087(5) 0.030(7) Uani 1 d . . .
H5 H 0.3605 0.8434 0.1842 0.025 Uiso 1 calc R . .
H5A H 0.2106 0.7390 0.1907 0.025 Uiso 1 calc R . .
C6 C 0.1371(15) 0.924(2) 0.2013(5) 0.026(7) Uani 1 d . . .
H6 H 0.1843 1.0034 0.2223 0.032 Uiso 1 calc R . .
H6A H 0.0344 0.8980 0.2235 0.032 Uiso 1 calc R . .
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'
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'
Na Na 0.0362 0.0249 '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
O1 Re S1 114.9(4) . . ?
O1 Re S4 104.2(5) . . ?
S1 Re S4 88.33(16) . . ?
O1 Re S3 111.0(4) . . ?
S1 Re S3 134.10(17) . . ?
S4 Re S3 82.79(17) . . ?
O1 Re S2 103.5(5) . . ?
S1 Re S2 83.86(14) . . ?
S4 Re S2 152.03(17) . . ?
S3 Re S2 83.54(18) . . ?
O6 Na O4 99.1(5) . . ?
O6 Na O3 92.8(4) . 4_575 ?
O4 Na O3 103.8(4) . 4_575 ?
O6 Na O5 160.9(6) . . ?
O4 Na O5 98.3(4) . . ?
O3 Na O5 75.3(4) 4_575 . ?
O6 Na O6 105.9(4) . 4_675 ?
O4 Na O6 87.2(4) . 4_675 ?
O3 Na O6 156.6(6) 4_575 4_675 ?
O5 Na O6 82.8(4) . 4_675 ?
O6 Na O5 81.7(4) . 3_565 ?
O4 Na O5 168.9(4) . 3_565 ?
O3 Na O5 87.2(5) 4_575 3_565 ?
O5 Na O5 82.7(4) . 3_565 ?
O6 Na O5 82.0(4) 4_675 3_565 ?
O6 Na Na 120.2(4) . 3_565 ?
O4 Na Na 140.6(4) . 3_565 ?
O3 Na Na 78.7(4) 4_575 3_565 ?
O5 Na Na 43.5(3) . 3_565 ?
O6 Na Na 79.8(4) 4_675 3_565 ?
O5 Na Na 39.2(3) 3_565 3_565 ?
O6 Na Na 123.1(5) . 4_675 ?
O4 Na Na 63.2(3) . 4_675 ?
O3 Na Na 142.4(3) 4_575 4_675 ?
O5 Na Na 72.4(3) . 4_675 ?
O6 Na Na 29.0(2) 4_675 4_675 ?
O5 Na Na 107.1(3) 3_565 4_675 ?
Na Na Na 90.62(18) 3_565 4_675 ?
O6 Na Na 32.1(3) . 4_575 ?
O4 Na Na 82.7(4) . 4_575 ?
O3 Na Na 70.2(3) 4_575 4_575 ?
O5 Na Na 144.7(4) . 4_575 ?
O6 Na Na 132.4(5) 4_675 4_575 ?
O5 Na Na 102.9(3) 3_565 4_575 ?
Na Na Na 132.5(3) 3_565 4_575 ?
Na Na Na 135.3(5) 4_675 4_575 ?
C1 S1 Re 106.8(5) . . ?
C3 S2 C2 105.0(7) . . ?
C3 S2 Re 106.6(6) . . ?
C2 S2 Re 103.9(5) . . ?
C4 S3 Re 107.0(8) . . ?
C5 S4 Re 111.4(7) . . ?
O4 S5 O3 108.3(7) . . ?
O4 S5 O2 115.6(8) . . ?
O3 S5 O2 114.4(9) . . ?
O4 S5 C6 105.9(9) . . ?
O3 S5 C6 107.5(6) . . ?
O2 S5 C6 104.4(7) . . ?
S5 O3 Na 137.8(9) . 4_675 ?
S5 O4 Na 155.6(6) . . ?
Na O5 Na 97.3(4) . 3_565 ?
Na O6 Na 119.0(4) . 4_575 ?
C2 C1 S1 110.5(16) . . ?
C2 C1 H1 109.5 . . ?
S1 C1 H1 109.5 . . ?
C2 C1 H1A 109.5 . . ?
S1 C1 H1A 109.5 . . ?
H1 C1 H1A 108.1 . . ?
C1 C2 S2 111.2(10) . . ?
C1 C2 H2 109.4 . . ?
S2 C2 H2 109.4 . . ?
C1 C2 H2A 109.4 . . ?
S2 C2 H2A 109.4 . . ?
H2 C2 H2A 108.0 . . ?
C4 C3 S2 107.5(10) . . ?
C4 C3 H3 110.2 . . ?
S2 C3 H3 110.2 . . ?
C4 C3 H3A 110.2 . . ?
S2 C3 H3A 110.2 . . ?
H3 C3 H3A 108.5 . . ?
C3 C4 S3 108.4(9) . . ?
C3 C4 H4 110.0 . . ?
S3 C4 H4 110.0 . . ?
C3 C4 H4A 110.0 . . ?
S3 C4 H4A 110.0 . . ?
H4 C4 H4A 108.4 . . ?
C6 C5 S4 112.6(9) . . ?
C6 C5 H5 109.1 . . ?
S4 C5 H5 109.1 . . ?
C6 C5 H5A 109.1 . . ?
S4 C5 H5A 109.1 . . ?
H5 C5 H5A 107.8 . . ?
C5 C6 S5 114.1(9) . . ?
C5 C6 H6 108.7 . . ?
S5 C6 H6 108.7 . . ?
C5 C6 H6A 108.7 . . ?
S5 C6 H6A 108.7 . . ?
H6 C6 H6A 107.6 . . ?
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 O1 1.709(12) . ?
Re S1 2.294(3) . ?
Re S4 2.296(5) . ?
Re S3 2.311(5) . ?
Re S2 2.360(5) . ?
Na O6 2.304(11) . ?
Na O4 2.369(15) . ?
Na O3 2.418(13) 4_575 ?
Na O5 2.419(14) . ?
Na O6 2.527(11) 4_675 ?
Na O5 2.632(13) 3_565 ?
Na Na 3.793(16) 3_565 ?
Na Na 4.164(7) 4_675 ?
Na Na 4.164(7) 4_575 ?
S1 C1 1.76(2) . ?
S2 C3 1.797(15) . ?
S2 C2 1.800(13) . ?
S3 C4 1.822(18) . ?
S4 C5 1.874(10) . ?
S5 O4 1.409(15) . ?
S5 O3 1.454(10) . ?
S5 O2 1.498(17) . ?
S5 C6 1.802(11) . ?
O3 Na 2.418(13) 4_675 ?
O5 Na 2.632(13) 3_565 ?
O6 Na 2.527(11) 4_575 ?
C1 C2 1.429(19) . ?
C1 H1 0.9700 . ?
C1 H1A 0.9700 . ?
C2 H2 0.9700 . ?
C2 H2A 0.9700 . ?
C3 C4 1.53(2) . ?
C3 H3 0.9700 . ?
C3 H3A 0.9700 . ?
C4 H4 0.9700 . ?
C4 H4A 0.9700 . ?
C5 C6 1.40(2) . ?
C5 H5 0.9700 . ?
C5 H5A 0.9700 . ?
C6 H6 0.9700 . ?
C6 H6A 0.9700 . ?
