#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009581.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_2009581
loop_
_publ_author_name
'Li, Hongjun'
'Du, Shaowu'
'Wu, Xintao'
_publ_section_title
;
 (Hexasulfanediyl)di(pyridine-N)zinc
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              498
_journal_page_last               500
_journal_paper_doi               10.1107/S0108270193010868
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H10 N2 S6 Zn'
_chemical_formula_weight         415.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 118.61(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.608(8)
_cell_length_b                   8.998(6)
_cell_length_c                   15.334(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      6
_cell_volume                     1648.3(18)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2664
_diffrn_reflns_theta_max         30.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_description       Prism
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1599
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(Fₒ)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1599
_reflns_number_total             2564
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al1062.cif
_cod_data_source_block           al1062_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1648(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H10 N2 S6 Zn1'
_cod_database_code               2009581
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn 1.0000 .18998(6) .75000
S(1) 1.12367(9) .07310(11) .71182(8)
S(2) 1.03522(10) -.10828(13) .63216(7)
S(3) 1.06481(11) -.27283(13) .73292(10)
N 1.0952(3) .3321(4) .8658(3)
C(1) 1.0786(5) .3434(6) .9444(4)
C(2) 1.1417(5) .4344(7) 1.0236(4)
C(3) 1.2233(4) .5198(7) 1.0219(4)
C(4) 1.2416(5) .5089(7) .9410(4)
C(5) 1.1763(4) .4143(6) .8659(4)
H(1) 1.0207 .2861 .9458
H(2) 1.1285 .4379 1.0790
H(3) 1.2671 .5863 1.0751
H(4) 1.2978 .5665 .9375
H(5) 1.1897 .4070 .8107
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 Zn N* 103.3(2) yes
N Zn S(1) 105.70(10) yes
N* Zn S(1)* 107.510(10) yes
S(1) Zn S(1)* 125.21(7) yes
S(2) S(1) Zn 102.99(7) yes
C(1) N Zn 121.1(3) yes
C(5) N Zn 121.7(2) yes
S(3) S(2) S(1) 106.30(8) yes
S(2) S(3) S(3)* 108.04(8) yes
C(5) N C(1) 117.2(3) yes
N C(1) C(2) 122.6(4) yes
N C(5) C(4) 123.5(4) yes
C(2) C(3) C(4) 118.0(4) yes
C(3) C(2) C(1) 119.6(4) yes
C(5) C(4) C(3) 119.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn S(1) . . 2.2860(10) yes
Zn N . . 2.064(3) yes
S(1) S(2) . . 2.049(2) yes
S(2) S(3) . . 2.036(2) yes
S(3) S(3)* . . 2.067(3) yes
C(4) C(5) . . 1.364(6) yes
N C(1) . . 1.335(4) yes
N C(5) . . 1.327(5) yes
C(1) C(2) . . 1.373(6) yes
C(2) C(3) . . 1.367(6) yes
C(3) C(4) . . 1.376(6) yes
