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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010233.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_2010233
loop_
_publ_author_name
'Smolander, K.'
'Ahlgrèn, M.'
'Melník, M.'
'Skorsepa, J.'
'Györyovà, K.'
_publ_section_title
;
 Monomeric (dipropionato-O)(dithiourea-S)zinc(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1900
_journal_page_last               1902
_journal_paper_doi               10.1107/S0108270194004397
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H18 N4 O4 S2 Zn1'
_chemical_formula_sum            'C8 H18 N4 O4 S2 Zn'
_chemical_formula_weight         363.8
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            18
_cell_length_a                   25.058(4)
_cell_length_b                   25.058(4)
_cell_length_c                   13.585(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     7387(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11365
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.95
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3031
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.005(F)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0343
_reflns_number_observed          3031
_reflns_number_total             3784
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1149.cif
_cod_data_source_block           ab1149a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.005(F)^2^]'
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) +
0.005(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C8 H18 N4 O4 S2 Zn1'
_cod_database_code               2010233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3+y-x,1/3-x,1/3+z
2/3-y,1/3-x,5/6+z
2/3+y-x,1/3+y,5/6+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3+y-x,2/3-x,2/3+z
1/3-y,2/3-x,1/6+z
1/3+y-x,2/3+y,1/6+z
1/3+x,2/3+x-y,1/6+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn .38800(10) .17300(10) .2500 .0360(10)
S(1) .40080(10) .22240(10) .10020(10) .0370(10)
S(2) .40850(10) .09310(10) .21790(10) .0630(10)
O(11) .45330(10) .23010(10) .3422(2) .0410(10)
O(12) .40890(10) .28730(10) .3620(2) .0450(10)
O(21) .31420(10) .13980(10) .3327(2) .0480(10)
O(22) .25920(10) .10120(10) .1978(2) .0600(10)
N(11) .3143(2) .2378(2) .0199(3) .052(2)
N(12) .3314(2) .2635(2) .1816(3) .051(2)
N(21) .4422(2) .0324(2) .3356(3) .052(2)
N(22) .4642(2) .1261(2) .3940(3) .059(2)
C(1) .3442(3) .2427(2) .1019(3) .0360(10)
C(2) .4408(2) .0844(2) .3244(3) .043(2)
C(11) .4519(2) .27620(10) .3781(2) .0370(10)
C(12) .5050(2) .3184(2) .4426(3) .057(2)
C(13) .5582(3) .3083(3) .4440(6) .115(4)
C(21) .2629(2) .1075(2) .2882(3) .046(2)
C(22) .2063(2) .0752(3) .3522(4) .093(3)
C(23) .1489(3) .0478(4) .3107(6) .112(4)
H(1) .321(2) .223(3) -.033(4) .080
H(2) .284(2) .245(2) -.016(4) .080
H(3) .308(3) .277(2) .181(4) .080
H(4) .349(3) .266(3) .229(4) .080
H(5) .457(3) .032(2) .385(4) .080
H(6) .429(3) .011(3) .283(4) .080
H(7) .464(3) .164(3) .388(4) .080
H(8) .482(2) .115(2) .441(4) .080
H(12A) .4898 .3140 .5087 .080
H(12B) .5195 .3599 .4205 .080
H(13A) .5893 .3377 .4872 .080
H(13B) .5747 .3133 .3788 .080
H(13C) .5451 .2674 .4670 .080
H(22A) .2083 .1054 .3979 .080
H(22B) .2094 .0436 .3875 .080
H(23A) .1183 .0297 .3614 .080
H(23B) .1446 .0164 .2656 .080
H(23C) .1435 .0782 .2760 .080
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
S(1) Zn S(2) 105.20(10) yes
S(1) Zn O(11) 108.90(10) yes
S(1) Zn O(21) 125.40(10) yes
Zn S(1) C(1) 103.30(10) yes
Zn O(11) C(11) 120.7(3) yes
S(1) C(1) N(11) 118.3(3) yes
N(11) C(1) N(12) 119.9(5) yes
S(2) C(2) N(21) 117.7(3) yes
O(11) C(11) O(12) 123.3(3) yes
O(11) C(11) C(12) 116.7(4) yes
O(12) C(11) C(12) 120.0(4) yes
C(11) C(12) C(13) 116.3(5) yes
O(11) Zn O(21) 101.90(10) yes
S(2) Zn O(11) 106.20(10) yes
S(2) Zn O(21) 107.90(10) yes
Zn S(2) C(2) 105.6(2) yes
Zn O(21) C(21) 115.7(2) yes
S(1) C(1) N(12) 121.8(3) yes
N(21) C(2) N(22) 118.4(4) yes
S(2) C(2) N(22) 123.9(4) yes
O(21) C(21) O(22) 122.6(3) yes
O(21) C(21) C(22) 116.4(3) yes
O(22) C(21) C(22) 120.9(3) yes
C(21) C(22) C(23) 120.2(5) 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) . . 2.3200(10) yes
Zn O(11) . . 1.988(2) yes
S(1) C(1) . . 1.731(5) yes
O(11) C(11) . . 1.269(5) yes
O(21) C(21) . . 1.278(4) yes
N(11) C(1) . . 1.312(5) yes
N(21) C(2) . . 1.331(7) yes
C(11) C(12) . . 1.499(5) yes
C(21) C(22) . . 1.508(6) yes
Zn S(2) . . 2.341(2) yes
Zn O(21) . . 1.959(3) yes
S(2) C(2) . . 1.723(4) yes
O(12) C(11) . . 1.260(6) yes
O(22) C(21) . . 1.236(5) yes
N(12) C(1) . . 1.309(6) yes
N(22) C(2) . . 1.310(5) yes
C(12) C(13) . . 1.477(10) yes
C(22) C(23) . . 1.369(8) yes
