#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004191.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_2004191
loop_
_publ_author_name
'Biswas, G.'
'Chandra, T.'
'Avasthi, K.'
'Maulik, P. R.'
_publ_section_title
1,3-Bis[4,6-bis(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]propane
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2453
_journal_page_last               2455
_journal_paper_doi               10.1107/S0108270195006524
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H20 N8 S4'
_chemical_formula_weight         464.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX93 (Sheldrick, 1993)'
_cell_angle_alpha                96.20(6)
_cell_angle_beta                 102.31(5)
_cell_angle_gamma                115.17(6)
_cell_formula_units_Z            2
_cell_length_a                   9.397(6)
_cell_length_b                   9.627(8)
_cell_length_c                   13.805(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1076.1(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4029
_diffrn_reflns_theta_max         24.98
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.782
_refine_ls_hydrogen_treatment    'H atoms riding on parent atoms'
_refine_ls_number_parameters     3770
_refine_ls_number_reflns         266
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~)^2^ + 10.0 + 0.45P + (0.047P)^2^ where
P = max(0.33F~o~^2^) + 0.667F~c~^2^
;
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          3364
_reflns_number_total             3776
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vj1023.cif
_cod_data_source_block           vj1023a
_cod_original_cell_volume        1076.1(13)
_cod_database_code               2004191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) -.2198(2) .3973(2) .5828(1) .052(1)
N(2) -.3518(2) .4263(2) .5537(1) .063(1)
C(3) -.2912(3) .5793(3) .5655(2) .061(1)
C(3A) -.1181(2) .6553(2) .6022(1) .050(1)
C(4) .0143(2) .8077(2) .6316(1) .052(1)
S(4) -.0266(1) .9665(1) .6251(1) .074(1)
C(S4) .1731(4) 1.1298(3) .6667(2) .095(1)
N(5) .1670(2) .8285(2) .6654(1) .054(1)
C(6) .1871(2) .6973(2) .6713(1) .049(1)
S(6) .3950(1) .7464(1) .7194(1) .065(1)
C(S6) .3849(3) .5562(3) .7172(2) .069(1)
N(7) .0743(2) .5481(2) .6465(1) .048(1)
C(7A) -.0780(2) .5332(2) .6122(1) .045(1)
C(8) -.2413(3) .2386(2) .5801(2) .057(1)
C(9) -.3672(3) .1468(2) .6317(2) .070(1)
C(10) -.3419(3) .2333(3) .7375(2) .077(1)
N(1') -.1751(3) .2977(2) .8019(1) .073(1)
N(2') -.1037(4) .2018(3) .8212(2) .097(1)
C(3') .0457(5) .2939(4) .8776(2) .094(1)
C(3'A) .0809(3) .4546(3) .8969(2) .066(1)
C(4') .2108(3) .6056(3) .9443(2) .062(1)
S(4') .4018(1) .6248(1) 1.0074(1) .101(1)
C(S4') .5287(3) .8342(5) 1.0370(3) .111(1)
N(5') .1881(2) .7315(2) .9415(1) .054(1)
C(6') .0357(2) .7084(2) .8917(1) .044(1)
S(6') .0253(1) .8858(1) .9001(1) .052(1)
C(S6') -.1887(2) .8208(2) .8450(2) .056(1)
N(7') -.0965(2) .5743(2) .8426(1) .048(1)
C(7'A) -.0671(3) .4499(2) .8464(1) .056(1)
H(3) -.3543(3) .6314(3) .5515(2) .074(2)
H1(CS4) .1643(4) 1.2258(3) .6692(16) .143
H2(CS4) .2337(10) 1.1230(14) .6200(9) .143
H3(CS4) .2292(10) 1.1288(15) .7332(7) .143
H1(CS6) .4939(3) .5674(3) .7402(12) .104
H2(CS6) .3330(19) .4931(7) .6490(3) .104
H3(CS6) .3223(16) .5059(8) .7611(10) .104
H(8A) -.1368(3) .2436(2) .6133(2) .069
H(8B) -.2752(3) .1830(2) .5098(2) .069
H(9A) -.3639(3) .0483(2) .6364(2) .084
H(9B) -.4756(3) .1214(2) .5896(2) .084
H(10A) -.3707(3) .3182(3) .7316(2) .093
H(10B) -.4154(3) .1612(3) .7694(2) .093
H(3') .1212(5) .2584(4) .9025(2) .112
H1(CS4') .6376(9) .8594(5) 1.0760(17) .166
H2(CS4') .4834(18) .8848(5) 1.0757(17) .166
H3(CS4') .5329(25) .8704(6) .9750(3) .166
H1(CS6') -.2101(4) .9099(3) .8489(10) .085
H2(CS6') -.2504(2) .7495(13) .8815(7) .085
H3(CS6') -.2206(4) .7680(15) .7751(3) .085
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(2) N(1) C(7A) 110.64(17) no
N(2) N(1) C(8) 121.38(17) no
C(7A) N(1) C(8) 127.98(18) no
N(1) N(2) C(3) 106.17(18) no
N(2) C(3) C(3A) 111.5(2) no
C(3) C(3A) C(4) 139.8(2) no
C(3) C(3A) C(7A) 104.26(19) no
C(4) C(3A) C(7A) 115.95(18) no
C(3A) C(4) S(4) 118.57(17) no
C(3A) C(4) N(5) 120.11(19) no
S(4) C(4) N(5) 121.30(16) no
C(4) S(4) C(S4) 102.57(14) no
C(4) N(5) C(6) 117.26(18) no
N(5) C(6) S(6) 111.20(15) no
N(5) C(6) N(7) 128.83(19) no
S(6) C(6) N(7) 119.96(17) no
C(6) S(6) C(S6) 101.56(13) no
C(6) N(7) C(7A) 111.66(18) no
N(1) C(7A) C(3A) 107.45(17) no
N(1) C(7A) N(7) 126.37(18) no
C(3A) C(7A) N(7) 126.17(18) no
N(1) C(8) C(9) 112.92(18) no
C(8) C(9) C(10) 114.09(19) no
C(9) C(10) N(1') 113.1(2) no
C(10) N(1') N(2') 120.6(2) no
C(10) N(1') C(7'A) 128.7(2) no
N(2') N(1') C(7'A) 110.6(2) no
N(1') N(2') C(3') 106.0(2) no
N(2') C(3') C(3'A) 112.5(3) no
C(3') C(3'A) C(4') 141.1(3) no
C(3') C(3'A) C(7'A) 103.2(3) no
C(4') C(3'A) C(7'A) 115.65(19) no
C(3'A) C(4') S(4') 119.30(18) no
C(3'A) C(4') N(5') 120.4(2) no
S(4') C(4') N(5') 120.3(2) no
C(4') S(4') C(S4') 102.19(15) no
C(4') N(5') C(6') 117.4(2) no
N(5') C(6') S(6') 111.30(16) no
N(5') C(6') N(7') 128.76(18) no
S(6') C(6') N(7') 119.94(15) no
C(6') S(6') C(S6') 102.15(12) no
C(6') N(7') C(7'A) 111.72(18) no
N(1') C(7'A) C(3'A) 107.7(2) no
N(1') C(7'A) N(7') 126.2(2) no
C(3'A) C(7'A) N(7') 126.1(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) N(2) 1.372(2) no
N(1) C(7A) 1.350(3) no
N(1) C(8) 1.449(3) no
N(2) C(3) 1.310(3) no
C(3) C(3A) 1.413(3) no
C(3A) C(4) 1.403(3) no
C(3A) C(7A) 1.390(3) no
C(4) S(4) 1.734(2) no
C(4) N(5) 1.329(3) no
S(4) C(S4) 1.778(4) no
N(5) C(6) 1.362(3) no
C(6) S(6) 1.753(2) no
C(6) N(7) 1.322(3) no
S(6) C(S6) 1.789(3) no
N(7) C(7A) 1.347(3) no
C(8) C(9) 1.515(3) no
C(9) C(10) 1.517(3) no
C(10) N(1') 1.446(4) no
N(1') N(2') 1.371(3) no
N(1') C(7'A) 1.352(3) no
N(2') C(3') 1.300(4) no
C(3') C(3'A) 1.419(4) no
C(3'A) C(4') 1.405(4) no
C(3'A) C(7'A) 1.396(3) no
C(4') S(4') 1.741(3) no
C(4') N(5') 1.321(3) no
S(4') C(S4') 1.795(4) no
N(5') C(6') 1.360(3) no
C(6') S(6') 1.745(2) no
C(6') N(7') 1.326(3) no
S(6') C(S6') 1.785(2) no
N(7') C(7'A) 1.343(3) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C7A N1 C8 C9 130.1(2) yes
N2 N1 C8 C9 -49.7(3) yes
N1 C8 C9 C10 -50.0(3) yes
C8 C9 C10 N1' -49.5(3) yes
C9 C10 N1' N2' -57.7(3) yes
C9 C10 N1' C7'A 119.0(2) yes
