#------------------------------------------------------------------------------
#$Date: 2017-03-24 12:00:48 +0200 (Fri, 24 Mar 2017) $
#$Revision: 194474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009629.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_2009629
loop_
_publ_author_name
'Nigam, G. D.'
'Karak, S.'
'Saha, C.R.'
'Srinivasan, S.'
_publ_section_title
;
 A triazine derivative
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              613
_journal_page_last               614
_journal_paper_doi               10.1107/S0108270193009461
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H19 N5 O6 S'
_chemical_formula_weight         349.4
_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 Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   31.3460(10)
_cell_length_b                   26.838(6)
_cell_length_c                   7.293(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      28
_cell_measurement_theta_min      16
_cell_volume                     6135(4)
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1675
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1191
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.296
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[[σ²(F) + 0.005533F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1191
_reflns_number_total             1675
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1054.cif
_cod_data_source_block           li1054_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[[\s^2^(F) + 0.005533F^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) +
0.005533F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6135.3(3)
_cod_original_formula_sum        'C11 H19 N5 O6 S1'
_cod_database_code               2009629
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
S S .06666(2) .08686(3) .68920 .0318(5) 0
O(1) O .07870(10) .13710(10) .6372(6) .0469(18) 0
O(2) O .06450(10) .08310(10) .8916(6) .050(2) 0
O(3) O .02420(10) .07480(10) .6155(6) .0461(17) 0
O(4) O .09750(10) .05070(10) .6223(7) .058(2) 0
O(5) O .20120(10) .14570(10) .9913(6) .0446(19) 0
Ow O .0000 .0000 1.3925(6) .0358(19) 2
N(2) N .11080(10) .14910(10) 1.1003(6) .0347(17) 0
N(4) N .14530(10) .22440(10) 1.1245(6) .0333(16) 0
N(6) N .16060(10) .16480(10) 1.3447(6) .0323(17) 0
N(7) N .10000(10) .2100(2) .8846(7) .048(2) 0
N(8) N .19200(10) .24340(10) 1.3522(6) .0387(18) 0
C(1) C .13630(10) .12580(10) 1.2424(6) .0308(18) 0
C(3) C .11850(10) .19350(10) 1.0333(6) .0327(19) 0
C(5) C .16670(10) .21000(10) 1.2767(6) .0312(18) 0
C(9) C .18290(10) .1481(2) 1.5112(8) .041(2) 0
C(10) C .2288(2) .1320(2) 1.4743(8) .051(3) 0
C(11) C .16540(10) .08600(10) 1.1671(6) .033(2) 0
C(12) C .19770(10) .09730(10) 1.0434(7) .038(2) 0
C(13) C .22500(10) .0605(2) .9802(8) .047(3) 0
C(14) C .2192(2) .0110(2) 1.0402(9) .053(3) 0
C(15) C .18710(10) -.0008(2) 1.1609(9) .051(3) 0
C(16) C .16020(10) .03650(10) 1.2238(7) .041(2) 0
HO5 H .213(3) .149(3) 1.074(16) ? 0
H1 H .1180(12) .1134(15) 1.334(7) ? 0
HN2 H .0950(13) .1310(15) 1.043(7) ? 0
HN71 H .1022(17) .243(2) .863(11) ? 0
HN72 H .084(2) .185(2) .819(11) ? 0
HN81 H .2151(18) .238(2) 1.461(10) ? 0
HN82 H .185(4) .259(5) 1.30(3) ? 0
H91 H .161(2) .122(3) 1.586(13) ? 0
H92 H .1773(14) .1727(18) 1.590(9) ? 0
H101 H .2448(14) .1327(16) 1.602(8) ? 0
H102 H .2419(17) .1602(19) 1.431(10) ? 0
H13 H .251(2) .063(3) .877(14) ? 0
H14 H .2338(16) -.021(2) .985(10) ? 0
H15 H .1885(18) -.043(2) 1.188(11) ? 0
H16 H .1346(17) .027(2) 1.310(9) ? 0
HN4 H .1497 .2615 1.0741 ? 0
H103 H .2232 .0985 1.4085 ? 0
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
O(1) S O(2) 109.8(2) yes
O(1) S O(3) 110.0(2) yes
O(1) S O(4) 110.9(2) yes
O(2) S O(3) 107.9(2) yes
O(2) S O(4) 108.7(2) no
O(3) S O(4) 109.4(2) yes
O(5) C(12) C(11) 116.7(3) yes
O(5) C(12) C(13) 122.6(3) yes
N(6) C(5) N(4) 119.9(3) yes
N(6) C(5) N(8) 123.5(3) yes
C(5) N(6) C(1) 121.8(3) yes
N(6) C(1) N(2) 109.7(3) yes
N(6) C(1) C(11) 111.6(3) yes
C(5) N(6) C(9) 121.4(4) yes
C(1) N(6) C(9) 116.1(4) yes
N(6) C(9) C(10) 112.9(4) yes
C(5) N(4) C(3) 122.4(3) yes
N(4) C(5) N(8) 116.6(3) yes
N(4) C(3) N(2) 119.2(3) yes
N(4) C(3) N(7) 118.3(3) yes
C(3) N(2) C(1) 123.8(3) yes
N(2) C(3) C(7) 122.4(3) yes
N(2) C(1) C(11) 112.2(3) yes
C(1) C(11) C(16) 119.5(3) yes
C(1) C(11) C(12) 121.5(3) yes
C(11) C(16) C(15) 121.0(3) yes
C(16) C(11) C(12) 119.0(3) yes
C(11) C(12) C(13) 120.7(3) yes
C(12) C(13) C(14) 119.2(4) yes
C(13) C(14) C(15) 120.7(4) yes
C(14) C(15) C(16) 119.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S O(1) 1.453(2) yes
S O(2) 1.481(4) yes
S O(3) 1.471(3) yes
S O(4) 1.453(4) yes
O(5) C(12) 1.358(4) yes
N(6) C(5) 1.324(4) yes
N(6) C(1) 1.496(4) yes
N(6) C(9) 1.471(6) yes
C(5) N(4) 1.353(5) yes
C(5) N(8) 1.318(4) yes
N(4) C(3) 1.355(4) yes
C(3) N(2) 1.311(4) yes
C(3) N(7) 1.307(6) yes
N(2) C(1) 1.450(5) yes
C(1) C(11) 1.508(4) yes
C(11) C(12) 1.389(5) yes
C(12) C(13) 1.386(5) yes
C(13) C(14) 1.410(7) yes
C(14) C(15) 1.374(8) yes
(15) C(16) 1.388(5) yes
C(16) C(11) 1.40(4) yes
C(9) C(10) 1.526(7) yes
HO5 O(5) 0.71(11) no
HN2 N(2) 0.81(4) no
HN4 N(4) 1.069 no
HN2 N(2) 0.81(4) no
HN81 N(8) 1.08(7) no
HN82 N(8) 0.62(18) no
HN71 N(7) 0.89(6) no
HN72 N(7) 0.96(7) no
H91 C(9) 1.13(8) no
H92 C(9) 0.89(6) no
H101 C(10) 1.06(6) no
H102 C(10) 0.92(6) no
H103 C(10) 1.034 no
H13 C(13) 1.11(8) no
H14 C(14) 1.04(6) no
H15 C(15) 1.16(7) no
H16 C(16) 1.05(6) no
