#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003911.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_2003911
loop_
_publ_author_name
'Kettmann, V.'
'Bozóová, A.'
'Rybár, A.'
_publ_section_title
9,9'-Thiobis(1,2,3,4,7,8-hexahydro-7-methyl-6H-pyrimido[1,6-a]pyrimidine-6,8-dione)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1861
_journal_page_last               1864
_journal_paper_doi               10.1107/S0108270194000090
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallization from ethanol/water'
_chemical_formula_sum            'C16 H20 N6 O4 S'
_chemical_formula_weight         392.4
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.875(11)
_cell_length_b                   22.954(10)
_cell_length_c                   11.877(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     6509(5)
_computing_cell_refinement       'Syntex P2₁ Diffractometer Software'
_computing_data_collection       'Syntex P2₁ Diffractometer Software'
_computing_data_reduction        'XP21 (Pavelčík, 1987)'
_computing_structure_refinement  NRC
_computing_structure_solution    'NRC (Ahmed & Singh, 1973)'
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3288
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-4
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      1.60(1)
_exptl_crystal_density_method    'pycnometry and flotation in brom./c-hex'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1222
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.0009|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1222
_reflns_number_total             1515
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1042.cif
_cod_data_source_block           ka1042a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)+0.0009|F~o~|^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~o~)+0.0009|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6509(3)
_cod_database_code               2003911
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4+x,1/4-y,1/4+z
1/4-x,1/4+y,1/4+z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/4+x,3/4-y,3/4+z
1/4-x,3/4+y,3/4+z
1/2+x,y,1/2+z
1/2-x,-y,1/2+z
3/4+x,1/4-y,3/4+z
3/4-x,1/4+y,3/4+z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
3/4+x,3/4-y,1/4+z
3/4-x,3/4+y,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S(1) -.2395 .4898 .5855(1) 3.85(2)
O(1) -.3423(1) .5620(1) .6324(2) 5.32(7)
O(2) -.3878(1) .4753(1) .9586(2) 4.68(6)
N(1) -.3645(1) .5196(1) .7977(2) 3.81(7)
N(2) -.3210(1) .4333(1) .8548(2) 3.14(6)
N(3) -.2482(1) .3934(1) .7517(2) 3.93(7)
C(1) -.2896(1) .4816(1) .6897(2) 2.94(8)
C(2) -.3315(1) .5225(1) .6991(3) 3.71(9)
C(3) -.3595(1) .4765(1) .8723(3) 3.59(9)
C(4) -.3213(1) .3847(1) .9312(3) 4.03(10)
C(51) -.2665(3) .3586(3) .9405(6) 3.86(17)
C(52) -.2879(3) .3340(3) .8858(6) 5.01(23)
C(6) -.2406(2) .3455(2) .8252(3) 5.58(12)
C(7) -.2858(1) .4361(1) .7632(3) 3.16(8)
C(8) -.4055(2) .5639(1) .8198(3) 5.26(11)
O(3) -.1880(1) .3735(1) .5366(2) 5.42(8)
O(4) -.2779(1) .3407(1) .2124(2) 4.86(7)
N(4) -.2313(1) .3584(1) .3717(3) 4.05(8)
N(5) -.3074(1) .4152(1) .3168(2) 3.09(6)
N(6) -.3299(1) .4986(1) .4157(2) 3.72(7)
C(9) -.2556(1) .4403(1) .4807(3) 3.69(8)
C(10) -.2225(1) .3910(1) .4698(3) 3.75(9)
C(11) -.2720(1) .3699(1) .2946(3) 3.69(9)
C(12) -.3543(1) .4210(1) .2408(3) 3.61(9)
C(13) -.3980(1) .4588(2) .2911(3) 4.91(10)
C(14) -.3731(1) .5145(1) .3379(3) 4.51(10)
C(15) -.2973(1) .4519(1) .4048(3) 3.08(8)
C(16) -.1941(1) .3091(2) .3496(4) 5.74(12)
H(N3) -.2337 .3963 .6857 4.7
H1(C8) -.4385 .5490 .8258 5.6
H2(C8) -.4017 .6010 .7590 5.6
H3(C8) -.4170 .5702 .9024 5.6
H(N6) -.3262 .5258 .4864 4.5
H1(C12) -.3407 .4430 .1770 4.3
H2(C12) -.3620 .3775 .2110 4.3
H1(C13) -.4187 .4308 .3576 5.6
H2(C13) -.4268 .4593 .2386 5.6
H1(C14) -.3587 .5455 .2677 5.0
H2(C14) -.4060 .5400 .3780 5.0
H1(C16) -.2041 .2823 .2775 5.9
H2(C16) -.2088 .2858 .4116 5.9
H3(C16) -.1532 .3280 .3450 5.9
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
C(1) S(1) C(9) 106.7(2) yes
C(2) N(1) C(3) 122.5(3) yes
C(2) N(1) C(8) 119.9(3) yes
C(3) N(1) C(8) 117.3(3) yes
C(3) N(2) C(4) 117.6(3) yes
C(3) N(2) C(7) 119.8(3) yes
C(4) N(2) C(7) 122.5(3) yes
C(6) N(3) C(7) 126.4(3) yes
C(10) N(4) C(11) 124.2(3) yes
C(10) N(4) C(16) 118.1(3) yes
C(11) N(4) C(16) 117.6(3) yes
C(11) N(5) C(12) 115.5(3) yes
C(11) N(5) C(15) 120.6(3) yes
C(12) N(5) C(15) 123.9(3) yes
C(14) N(6) C(15) 124.3(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.732(3) yes
C(1) C(2) 1.376(4) yes
C(2) O(1) 1.233(4) yes
C(2) N(1) 1.413(5) yes
N(1) C(3) 1.332(4) yes
C(3) O(2) 1.227(4) yes
C(3) N(2) 1.368(4) yes
N(2) C(7) 1.376(4) yes
C(7) C(1) 1.363(4) yes
N(2) C(4) 1.438(4) yes
N(3) C(6) 1.415(5) yes
N(3) C(7) 1.337(4) yes
S(1) C(9) 1.729(3) yes
C(9) C(10) 1.385(4) yes
C(10) O(3) 1.212(4) yes
C(10) N(4) 1.402(5) yes
N(4) C(11) 1.360(4) yes
C(11) O(4) 1.192(4) yes
C(11) N(5) 1.366(4) yes
N(5) C(15) 1.365(4) yes
C(15) C(9) 1.370(5) yes
N(5) C(12) 1.445(4) yes
N(6) C(14) 1.433(5) yes
N(6) C(15) 1.329(4) yes
N(1) C(8) 1.435(5) no
C(4) C(51) 1.442(7) no
C(4) C(52) 1.511(8) no
C(51) C(6) 1.532(8) no
C(52) C(6) 1.365(8) no
N(4) C(16) 1.461(5) no
C(12) C(13) 1.482(5) no
C(13) C(14) 1.517(5) no
