#------------------------------------------------------------------------------
#$Date: 2019-06-20 14:21:33 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551624.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_1551624
loop_
_publ_author_name
'MIKURIYA, Masahiro'
'WATANABE, Tetsuji'
'SUYAMA, Aiko'
'YOSHIOKA, Daisuke'
_publ_section_title
;
 Rhenium Complex with 2-[(2-Pyridylmethyl)amino]ethanethiol
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              3
_journal_paper_doi               10.2116/xraystruct.31.3
_journal_volume                  31
_journal_year                    2015
_chemical_formula_sum            'C8 H11 N2 O3 Re S'
_chemical_formula_weight         401.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.552(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.054(5)
_cell_length_b                   8.466(4)
_cell_length_c                   12.924(7)
_cell_measurement_temperature    123(2)
_cell_volume                     1042.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'psi and omega 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    11.839
_exptl_absorpt_correction_T_max  0.2381
_exptl_absorpt_correction_T_min  0.1804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0195
_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)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                2320
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            31_3_1.txt
_cod_data_source_block           re3tetu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/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 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        1043.0(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1551624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.729475(13) 0.238642(14) 0.408906(10) 0.01233(7) Uani 1 1 d .
S1 S 0.60861(8) 0.47503(9) 0.30384(6) 0.01352(16) Uani 1 1 d .
N1 N 0.4999(3) 0.2044(3) 0.3954(2) 0.0147(5) Uani 1 1 d .
N2 N 0.6229(3) 0.1347(3) 0.2434(2) 0.0132(5) Uani 1 1 d .
H2B H 0.6861 0.0612 0.2328 0.016 Uiso 1 1 calc R
O1 O 0.8795(3) 0.2747(3) 0.3751(2) 0.0190(5) Uani 1 1 d .
O2 O 0.7444(2) 0.0419(3) 0.44661(18) 0.0196(5) Uani 1 1 d .
O3 O 0.7469(2) 0.3450(3) 0.52675(17) 0.0199(5) Uani 1 1 d .
C1 C 0.4196(3) 0.1219(4) 0.3098(2) 0.0147(6) Uani 1 1 d .
C2 C 0.2758(3) 0.1128(4) 0.2862(3) 0.0162(6) Uani 1 1 d .
H2A H 0.2206 0.0537 0.2252 0.019 Uiso 1 1 calc R
C3 C 0.2129(4) 0.1912(4) 0.3528(3) 0.0184(7) Uani 1 1 d .
H3A H 0.1142 0.1871 0.3381 0.022 Uiso 1 1 calc R
C4 C 0.2971(4) 0.2753(4) 0.4411(3) 0.0192(8) Uani 1 1 d .
H4A H 0.2568 0.3299 0.4880 0.023 Uiso 1 1 calc R
C5 C 0.4391(4) 0.2792(4) 0.4603(3) 0.0177(7) Uani 1 1 d .
H5A H 0.4964 0.3366 0.5215 0.021 Uiso 1 1 calc R
C6 C 0.4978(3) 0.0409(4) 0.2435(2) 0.0144(6) Uani 1 1 d .
H6A H 0.5279 -0.0652 0.2742 0.017 Uiso 1 1 calc R
H6B H 0.4350 0.0274 0.1676 0.017 Uiso 1 1 calc R
C7 C 0.5981(4) 0.2480(3) 0.1513(3) 0.0152(7) Uani 1 1 d .
H7A H 0.5434 0.1956 0.0824 0.018 Uiso 1 1 calc R
H7B H 0.6891 0.2815 0.1442 0.018 Uiso 1 1 calc R
C8 C 0.5193(3) 0.3907(4) 0.1702(2) 0.0149(6) Uani 1 1 d .
H8A H 0.4227 0.3598 0.1659 0.018 Uiso 1 1 calc R
H8B H 0.5132 0.4705 0.1129 0.018 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.00991(10) 0.01373(9) 0.01180(10) -0.00016(4) 0.00126(6) -0.00022(4)
S1 0.0119(4) 0.0128(4) 0.0152(4) -0.0003(3) 0.0036(3) -0.0003(3)
N1 0.0153(14) 0.0126(13) 0.0163(14) -0.0002(11) 0.0052(11) -0.0023(11)
N2 0.0109(13) 0.0147(13) 0.0139(12) -0.0008(10) 0.0042(10) 0.0022(10)
O1 0.0117(13) 0.0251(13) 0.0188(13) 0.0006(9) 0.0027(10) 0.0010(9)
O2 0.0206(13) 0.0174(12) 0.0186(11) 0.0024(10) 0.0032(9) 0.0021(9)
O3 0.0202(13) 0.0228(13) 0.0138(11) -0.0033(9) 0.0015(9) -0.0014(10)
C1 0.0181(17) 0.0114(15) 0.0151(15) 0.0010(12) 0.0062(12) 0.0000(12)
C2 0.0158(16) 0.0137(15) 0.0198(16) 0.0008(12) 0.0066(12) -0.0032(12)
C3 0.0146(16) 0.0158(16) 0.0277(19) 0.0039(14) 0.0110(14) -0.0003(13)
C4 0.023(2) 0.0169(17) 0.023(2) 0.0029(13) 0.0143(16) 0.0002(13)
C5 0.024(2) 0.0172(16) 0.0130(17) -0.0001(12) 0.0077(14) -0.0043(14)
C6 0.0120(15) 0.0145(15) 0.0165(14) -0.0027(12) 0.0043(12) -0.0023(12)
C7 0.0167(19) 0.0186(18) 0.0102(17) 0.0002(10) 0.0040(14) 0.0005(11)
C8 0.0128(15) 0.0173(16) 0.0124(14) 0.0000(12) 0.0009(11) 0.0005(12)
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
O1 Re1 O2 103.71(11)
O1 Re1 O3 106.21(12)
O2 Re1 O3 106.14(11)
O1 Re1 N2 91.10(11)
O2 Re1 N2 82.12(10)
O3 Re1 N2 157.97(10)
O1 Re1 N1 161.70(12)
O2 Re1 N1 83.91(10)
O3 Re1 N1 87.13(10)
N2 Re1 N1 73.26(10)
O1 Re1 S1 91.95(9)
O2 Re1 S1 155.00(8)
O3 Re1 S1 87.54(9)
N2 Re1 S1 78.15(7)
N1 Re1 S1 75.83(8)
C8 S1 Re1 102.04(11)
C1 N1 C5 119.2(3)
C1 N1 Re1 117.4(2)
C5 N1 Re1 122.9(2)
C6 N2 C7 114.7(3)
C6 N2 Re1 110.89(17)
C7 N2 Re1 114.67(19)
C6 N2 H2B 105.1
C7 N2 H2B 105.1
Re1 N2 H2B 105.1
N1 C1 C2 121.6(3)
N1 C1 C6 115.0(3)
C2 C1 C6 123.4(3)
C1 C2 C3 119.2(3)
C1 C2 H2A 120.4
C3 C2 H2A 120.4
C4 C3 C2 118.5(3)
C4 C3 H3A 120.8
C2 C3 H3A 120.8
C5 C4 C3 119.5(3)
C5 C4 H4A 120.3
C3 C4 H4A 120.3
N1 C5 C4 122.0(3)
N1 C5 H5A 119.0
C4 C5 H5A 119.0
N2 C6 C1 110.7(2)
N2 C6 H6A 109.5
C1 C6 H6A 109.5
N2 C6 H6B 109.5
C1 C6 H6B 109.5
H6A C6 H6B 108.1
N2 C7 C8 110.5(3)
N2 C7 H7A 109.6
C8 C7 H7A 109.6
N2 C7 H7B 109.6
C8 C7 H7B 109.6
H7A C7 H7B 108.1
C7 C8 S1 110.0(2)
C7 C8 H8A 109.7
S1 C8 H8A 109.7
C7 C8 H8B 109.7
S1 C8 H8B 109.7
H8A C8 H8B 108.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Re1 O1 1.726(3)
Re1 O2 1.729(2)
Re1 O3 1.730(2)
Re1 N2 2.245(3)
Re1 N1 2.277(3)
Re1 S1 2.5052(12)
S1 C8 1.820(3)
N1 C1 1.340(4)
N1 C5 1.344(5)
N2 C6 1.487(4)
N2 C7 1.488(4)
N2 H2B 0.9300
C1 C2 1.382(4)
C1 C6 1.501(4)
C2 C3 1.388(4)
C2 H2A 0.9500
C3 C4 1.382(5)
C3 H3A 0.9500
C4 C5 1.369(6)
C4 H4A 0.9500
C5 H5A 0.9500
C6 H6A 0.9900
C6 H6B 0.9900
C7 C8 1.507(4)
C7 H7A 0.9900
C7 H7B 0.9900
C8 H8A 0.9900
C8 H8B 0.9900
