#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001628
loop_
_publ_author_name
'Hu, N.-H.'
'Zhang, S.-L.'
_publ_section_title
;
 Interactions of thiamine with anions. Structure of thiamine
 dithiocyanate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1178
_journal_page_last               1180
_journal_paper_doi               10.1107/S0108270192012630
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H18 N4 O S 2+,2S C N 1-'
_chemical_formula_sum            'C14 H18 N6 O S3'
_chemical_formula_weight         382.52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0290(10)
_cell_length_b                   23.091(5)
_cell_length_c                   20.110(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      9.7
_cell_measurement_theta_min      3.8
_cell_volume                     3728.3(13)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2992
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.40
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      1.361
_exptl_crystal_density_method    'flotation in cyclohexane and chloroform'
_exptl_crystal_description       Tabular
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1963
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1963
_reflns_number_total             2925
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            oh1007.cif
_cod_data_source_block           oh1007_structure_1_of_1
_cod_original_cell_volume        3728.0(10)
_cod_database_code               2001628
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1') .7985(4) .0979(2) .1052(2) .0540(10)
C(2') .7009(6) .0729(2) .1520(2) .052(2)
N(3') .5504(4) .0552(2) .1390(2) .0500(10)
C(4') .4886(5) .0630(2) .0767(2) .0440(10)
C(5') .5880(6) .0875(2) .0253(2) .046(2)
C(6') .7437(6) .1042(2) .0423(2) .053(2)
C(21') .7732(7) .0660(2) .2195(3) .073(2)
N(41') .3335(4) .0455(2) .0667(2) .0550(10)
C(35') .5338(6) .0898(2) -.0458(2) .053(2)
S(1) .2359(2) .22470(10) -.05460(10) .0590(10)
C(2) .3664(6) .1770(2) -.0195(2) .050(2)
N(3) .4194(4) .13790(10) -.0622(2) .0440(10)
C(4) .3585(6) .1451(2) -.1263(2) .0450(10)
C(5) .2559(6) .1910(2) -.1311(2) .0470(10)
C(41) .4084(7) .1043(2) -.1802(2) .064(2)
C(51) .1639(7) .2116(2) -.1918(2) .060(2)
C(52) .1524(7) .2768(2) -.1977(2) .069(2)
O(53) .0652(4) .30170(10) -.1433(2) .0690(10)
S(11) 1.2310(2) .27150(10) .11480(10) .0730(10)
C(11) 1.1388(6) .2079(2) .1220(2) .066(2)
N(11) 1.0801(6) .1638(2) .1270(2) .092(2)
S(12) -.0936(2) .05380(10) -.15160(10) .0820(10)
C(12) .0439(6) .0505(2) -.0918(2) .059(2)
N(12) .1406(6) .0477(2) -.0512(2) .101(2)
H(N1') .919 .116 .117 ?
H(C6') .810 .125 .006 ?
H1(C21') .885 .049 .220 ?
H2(C21') .704 .041 .247 ?
H3(C21') .782 .103 .242 ?
H1(N41') .277 .050 .017 ?
H2(N41') .270 .035 .112 ?
H1(C35') .480 .049 -.061 ?
H2(C35') .636 .090 -.073 ?
H(C2) .397 .175 .032 ?
H1(C41) .386 .063 -.173 ?
H2(C41) .525 .108 -.189 ?
H3(C41) .348 .114 -.221 ?
H1(C51) .223 .199 -.234 ?
H2(C51) .054 .194 -.188 ?
H1(C52) .098 .283 -.245 ?
H2(C52) .270 .300 -.197 ?
H(O53) -.033 .278 -.126 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1') C(2') N(3') 122.1(4) yes
C(2') N(3') C(4') 118.7(4) yes
N(3') C(4') C(5') 121.2(4) yes
C(4') C(5') C(6') 116.6(4) yes
C(5') C(6') N(1') 120.6(4) yes
C(6') N(1') C(2') 120.7(4) yes
N(1') C(2') C(21') 117.2(4) yes
N(3') C(2') C(21') 120.7(4) yes
N(3') C(4') N(41') 116.2(4) yes
C(5') C(4') N(41') 122.6(4) yes
C(4') C(5') C(35') 123.0(4) yes
C(6') C(5') C(35') 120.0(4) yes
C(5') C(35') N(3) 114.8(3) yes
C(35') N(3) C(2) 124.8(3) yes
C(35') N(3) C(4) 121.0(3) yes
S(1) C(2) N(3) 112.2(3) yes
C(2) N(3) C(4) 114.1(3) yes
N(3) C(4) C(5) 112.1(3) yes
C(4) C(5) S(1) 110.3(3) yes
C(5) S(1) C(2) 91.2(2) yes
N(3) C(4) C(41) 120.3(4) yes
C(5) C(4) C(41) 127.5(4) yes
S(1) C(5) C(51) 122.2(3) yes
C(4) C(5) C(51) 127.5(4) yes
C(5) C(51) C(52) 114.1(4) yes
C(51) C(52) O(53) 111.8(4) yes
S(11) C(11) N(11) 178.1(5) yes
S(12) C(12) N(12) 178.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1') C(2') 1.354(6) yes
C(2') N(3') 1.303(6) yes
N(3') C(4') 1.361(5) yes
C(4') C(5') 1.423(6) yes
C(5') C(6') 1.351(7) yes
C(6') N(1') 1.347(6) yes
C(2') C(21') 1.485(7) yes
C(4') N(41') 1.325(6) yes
C(5') C(35') 1.496(6) yes
C(35') N(3) 1.479(6) yes
S(1) C(2) 1.675(5) yes
C(2) N(3) 1.316(5) yes
N(3) C(4) 1.388(5) yes
C(4) C(5) 1.345(6) yes
C(5) S(1) 1.731(4) yes
C(4) C(41) 1.493(6) yes
C(5) C(51) 1.505(6) yes
C(51) C(52) 1.513(7) yes
C(52) O(53) 1.420(6) yes
S(11) C(11) 1.651(6) yes
C(11) N(11) 1.128(7) yes
S(12) C(12) 1.635(5) yes
C(12) N(12) 1.127(7) yes
