#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/28/7012825.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_7012825
loop_
_publ_author_name
'Wu, Hai-Tao'
'Li, Song-Lin'
'Mak, Thomas C. W.'
_publ_section_title
;
 Pyridiniodithioacetate and its first stable metal complex
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1666
_journal_page_last               1668
_journal_paper_doi               10.1039/b301639k
_journal_year                    2003
_chemical_formula_sum            'C7 H7 N S2'
_chemical_formula_weight         169.26
_chemical_name_common            'α-pyridinium dithioacetate'
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.440(2)
_cell_length_b                   7.787(2)
_cell_length_c                   10.037(2)
_cell_measurement_temperature    293(2)
_cell_volume                     806.2(3)
_computing_cell_refinement       'BIOTEX Rigaku'
_computing_data_collection       'RAXIS Rigaku'
_computing_data_reduction        'BIOTEX Rigaku'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'IP Rigaku'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2380
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.216
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.10(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0648
_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)+(0.1135P)²+0.2381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                1320
_reflns_number_total             1430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301639k.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2080(3) -0.0529(4) 0.7955(3) 0.0659(8) Uani 1 1 d . . .
H1A H 0.2091 0.0582 0.8296 0.079 Uiso 1 1 calc R . .
C2 C 0.1233(3) -0.1704(4) 0.8318(3) 0.0720(9) Uani 1 1 d . . .
H2A H 0.0659 -0.1391 0.8897 0.086 Uiso 1 1 calc R . .
C3 C 0.1225(4) -0.3334(4) 0.7836(4) 0.0774(10) Uani 1 1 d . . .
H3A H 0.0658 -0.4145 0.8094 0.093 Uiso 1 1 calc R . .
C4 C 0.2065(4) -0.3776(5) 0.6962(4) 0.0829(10) Uani 1 1 d . . .
H4A H 0.2068 -0.4886 0.6620 0.099 Uiso 1 1 calc R . .
C5 C 0.2895(3) -0.2565(4) 0.6602(4) 0.0698(8) Uani 1 1 d . . .
H5A H 0.3459 -0.2851 0.6005 0.084 Uiso 1 1 calc R . .
N1 N 0.2903(2) -0.0972(3) 0.7100(2) 0.0573(7) Uani 1 1 d . . .
C6 C 0.3810(3) 0.0330(4) 0.6723(4) 0.0715(9) Uani 1 1 d . . .
H6B H 0.4480 -0.0253 0.6325 0.086 Uiso 1 1 calc R . .
H6A H 0.4227 0.0893 0.7538 0.086 Uiso 1 1 calc R . .
C7 C 0.3200(3) 0.1704(3) 0.5739(3) 0.0547(7) Uani 1 1 d . . .
S1 S 0.43094(8) 0.31161(11) 0.53718(9) 0.0720(4) Uani 1 1 d . . .
S2 S 0.16097(8) 0.17311(10) 0.51976(9) 0.0673(4) Uani 1 1 d . . .
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
C1 0.0755(19) 0.0589(17) 0.0661(18) -0.0040(13) 0.0197(15) -0.0013(14)
C2 0.0720(19) 0.086(2) 0.0614(18) 0.0070(15) 0.0205(15) -0.0056(15)
C3 0.076(2) 0.072(2) 0.085(2) 0.0205(17) 0.0123(17) -0.0147(15)
C4 0.098(3) 0.0495(17) 0.099(3) -0.0042(17) 0.010(2) -0.0048(16)
C5 0.0741(18) 0.0648(19) 0.073(2) -0.0014(15) 0.0203(15) 0.0081(15)
N1 0.0581(13) 0.0543(13) 0.0609(14) 0.0055(10) 0.0139(11) -0.0035(10)
C6 0.0602(16) 0.0709(19) 0.083(2) 0.0191(16) 0.0097(15) -0.0120(14)
C7 0.0654(16) 0.0478(14) 0.0539(15) -0.0018(10) 0.0184(13) -0.0026(11)
S1 0.0693(6) 0.0644(6) 0.0857(7) 0.0132(4) 0.0222(5) -0.0126(3)
S2 0.0620(6) 0.0628(6) 0.0774(7) 0.0070(3) 0.0119(4) -0.0036(3)
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'
S S 0.1246 0.1234 '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
N1 C1 C2 120.2(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 119.4(3) . . ?
C5 C4 C3 119.2(3) . . ?
N1 C5 C4 120.6(3) . . ?
C5 N1 C1 120.5(3) . . ?
C5 N1 C6 120.6(3) . . ?
C1 N1 C6 119.0(3) . . ?
N1 C6 C7 115.3(2) . . ?
C6 C7 S2 121.0(2) . . ?
C6 C7 S1 111.6(2) . . ?
S2 C7 S1 127.38(18) . . ?
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
C1 N1 1.349(3) . ?
C1 C2 1.361(4) . ?
C2 C3 1.358(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.366(5) . ?
C5 N1 1.338(4) . ?
N1 C6 1.476(4) . ?
C6 C7 1.527(4) . ?
C7 S2 1.665(3) . ?
C7 S1 1.679(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21146258
