#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000413.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_2000413
loop_
_publ_author_name
'Heinemann, F.'
'Dölling, W.'
'Hartung, H.'
_publ_section_title
;
 Structures of 1-cyano-2,2-bis(methylthio)vinyl
 N,N-dimethyldithiocarbamate (2) and
 1,2,2-tris(methylthio)vinyl N,N-dimethyldithiocarbamate
 (3)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2266
_journal_page_last               2268
_journal_paper_doi               10.1107/S0108270192007479
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C8 H15 N S5'
_chemical_formula_weight         285.54
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.203(2)
_cell_length_b                   9.042(2)
_cell_length_c                   13.693(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    291
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12
_cell_volume                     1362.3(4)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2025
_diffrn_reflns_theta_max         57.5
_diffrn_standards_decay_%        '4.2, 5.2 '
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.33
_exptl_absorpt_correction_T_max  1.391
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.405
_refine_ls_goodness_of_fit_obs   5.26
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1497
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.366
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1497
_reflns_number_total             1813
_reflns_observed_criterion       I>=3.92\s(I)
_cod_data_source_file            sh1007.cif
_cod_data_source_block           sh1007b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1362.2
_cod_original_formula_sum        'C8 H15 N1 S5'
_cod_database_code               2000413
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .6475(2) -.0362(2) .68660(10) .0471(6)
S2 .7944(2) .2159(2) .79300(10) .0546(6)
S3 .7595(2) -.2338(2) .97850(10) .0545(6)
S4 .8921(2) -.1860(2) .80690(10) .0514(6)
S5 .5417(2) -.0532(2) .87440(10) .0601(7)
N1 .7131(4) .1970(5) .5981(3) .043(2)
C1 .6653(5) -.0855(6) .8129(4) .037(2)
C2 .7617(5) -.1579(6) .8602(4) .038(2)
C3 .9099(6) -.2064(9) 1.0458(5) .070(3)
C4 .9172(7) -.3829(8) .8218(6) .069(3)
C5 .7225(5) .1402(6) .6886(4) .036(2)
C6 .6375(7) .1322(8) .5083(4) .064(3)
C7 .7704(6) .3405(7) .5844(5) .054(3)
C8 .4570(7) .0932(9) .8048(6) .077(3)
H31 .913 -.250 1.120 ?
H32 .930 -.089 1.050 ?
H33 .977 -.263 1.012 ?
H41 .985 -.417 .780 ?
H42 .833 -.439 .793 ?
H43 .947 -.412 .899 ?
H61 .655 .185 .442 ?
H62 .542 .138 .510 ?
H63 .665 .018 .509 ?
H71 .768 .357 .506 ?
H72 .864 .332 .622 ?
H73 .727 .433 .614 ?
H81 .392 .145 .843 ?
H82 .410 .034 .741 ?
H83 .514 .177 .781 ?
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
C1 S1 C5 104.1(3) yes
C2 S3 C3 104.2(3) yes
C2 S4 C4 102.6(3) yes
C1 S5 C8 104.5(3) yes
C5 N1 C6 123.8(4) yes
C5 N1 C7 120.0(4) yes
C6 N1 C7 115.9(4) yes
S1 C1 C2 122.5(4) yes
S1 C1 S5 118.1(3) yes
S5 C1 C2 119.1(4) yes
S3 C2 S4 118.6(3) yes
S3 C2 C1 119.4(4) yes
S4 C2 C1 122.0(4) yes
S1 C5 S2 122.0(3) yes
S1 C5 N1 112.0(4) yes
S2 C5 N1 126.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 1.760(5) yes
S1 C5 1.801(6) yes
S2 C5 1.652(6) yes
S3 C2 1.763(6) yes
S3 C3 1.780(7) yes
S4 C2 1.770(6) yes
S4 C4 1.808(7) yes
S5 C1 1.775(6) yes
S5 C8 1.794(8) yes
N1 C5 1.327(7) yes
N1 C6 1.477(8) yes
N1 C7 1.475(8) yes
C1 C2 1.324(8) yes
