#------------------------------------------------------------------------------
#$Date: 2017-07-05 19:28:08 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/38/2003845.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_2003845
loop_
_publ_author_name
'Das, A. K.'
'Mazumdar, S. K.'
_publ_section_title
;
 3'-Isocyano-2',3'-dideoxyuridine (NCddUrd): a Nucleoside Analogue
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1652
_journal_page_last               1654
_journal_paper_doi               10.1107/S0108270195000114
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C10 H11 N3 O4'
_chemical_formula_weight         237.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 101.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.169(2)
_cell_length_b                   6.894(2)
_cell_length_c                   12.797(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.5
_cell_measurement_theta_min      12
_cell_volume                     532.4(3)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1155
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1045
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.001|F|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1045
_reflns_number_total             1109
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            vj1016.cif
_cod_data_source_block           vj1016a
_cod_depositor_comments
;
 Changing the space group from 'P 2c' to 'P 2yb' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001|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)+0.001|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003845
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 -.0367(4) .3480 .8295(2) .045(1)
C2 -.1425(5) .1846(5) .8547(2) .045(1)
N3 -.2879(4) .2161(5) .9216(2) .045(1)
C4 -.3344(5) .3917(5) .9637(2) .044(1)
C5 -.2248(5) .5565(6) .9296(3) .049(1)
C6 -.0819(5) .5300(5) .8651(2) .048(1)
O2 -.1106(4) .0230(5) .8217(2) .061(1)
O4 -.4607(4) .3970(5) 1.0272(2) .056(1)
C1' .1237(5) .3262(6) .7587(2) .047(1)
C2' .0202(6) .3549(7) .6412(3) .056(1)
C3' .2094(5) .4423(6) .5982(3) .051(1)
C4' .3338(5) .5608(6) .6912(2) .049(1)
O4' .2853(3) .4723(5) .7858(2) .050(1)
N6' .3531(5) .2907(6) .5726(2) .061(1)
C6' .4662(8) .1749(7) .5504(4) .089(2)
C5' .2766(9) .7744(6) .6883(4) .076(2)
O5' .0418(7) .8026(6) .6598(3) .095(1)
H3 -.363(5) .105(6) .936(3) .05(1)
H5 -.270(5) .678(6) .950(3) .05(1)
H6 -.001(6) .636(7) .838(3) .06(1)
H1' .200(6) .201(6) .778(3) .05(1)
H12' -.098(7) .474(7) .631(3) .08(1)
H22' -.032(8) .249(9) .607(4) .10(2)
H3' .173(6) .505(8) .528(4) .08(1)
H4' .502(5) .549(6) .695(3) .05(1)
H15' .335(7) .826(9) .760(4) .10(2)
H25' .338(7) .839(8) .626(4) .09(1)
H5' .002(10) .862(14) .718(6) .15(2)
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
C6 N1 C1' 120.0(2) no
C2 N1 C1' 118.1(2) no
C2 N1 C6 121.9(2) no
N1 C2 O2 123.3(3) no
N1 C2 N3 114.7(3) no
N3 C2 O2 122.0(3) no
C2 N3 C4 126.5(3) no
N3 C4 O4 119.5(3) no
N3 C4 C5 115.3(3) no
C5 C4 O4 125.2(3) no
C4 C5 C6 119.4(3) no
N1 C6 C5 122.0(3) no
N1 C1' O4' 107.8(2) no
N1 C1' C2' 113.3(3) no
C2' C1' O4' 106.3(3) no
C1' C2' C3' 102.4(3) no
C2' C3' N6' 110.4(3) yes
C2' C3' C4' 103.4(3) no
C4' C3' N6' 109.4(3) no
C3' C4' C5' 115.4(3) no
C3' C4' O4' 105.8(3) no
O4' C4' C5' 110.2(3) no
C1' O4' C4' 110.8(2) yes
C3' N6' C6' 178.2(4) yes
C4' C5' O5' 110.9(3) no
C2 N3 H3 114(2) no
C4 N3 H3 120(2) no
C4 C5 H5 116(2) no
C6 C5 H5 124(2) no
C5 C6 H6 124(2) no
N1 C6 H6 114(3) no
N1 C1' H1' 106(2) no
O4' C1' H1' 107(2) no
C2' C1' H1' 116(2) no
C1' C2' H22' 115(4) no
C1' C2' H12' 111(2) no
H12' C2' H22' 114(4) no
C3' C2' H22' 113(3) no
C3' C2' H12' 102(2) no
C2' C3' H3' 117(3) no
N6' C3' H3' 98(3) no
C4' C3' H3' 118(3) no
C3' C4' H4' 110(2) no
C5' C4' H4' 108(2) no
O4' C4' H4' 108(2) no
C4' C5' H25' 108(3) no
C4' C5' H15' 107(3) no
H15' C5' H25' 116(4) no
O5' C5' H25' 105(3) no
O5' C5' H15' 110(3) no
C5' O5' H5' 106(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 1.373(4) no
N1 C6 1.383(4) no
N1 C1' 1.482(4) yes
C2 N3 1.380(4) no
C2 O2 1.222(5) yes
N3 C4 1.379(5) no
C4 C5 1.436(5) no
C4 O4 1.238(4) yes
C5 C6 1.339(5) no
C1' C2' 1.520(4) no
C1' O4' 1.409(5) yes
C2' C3' 1.515(6) no
C3' C4' 1.514(5) no
C3' N6' 1.451(5) yes
C4' O4' 1.441(4) yes
C4' C5' 1.513(6) no
N6' C6' 1.135(6) yes
C5' O5' 1.432(7) yes
N3 H3 .93(4) no
C5 H5 .94(4) no
C6 H6 .99(4) no
C1' H1' .99(4) no
C2' H12' 1.09(4) no
C2' H22' .87(6) no
C3' H3' .98(5) no
C4' H4' 1.03(3) no
C5' H15' .98(5) no
C5' H25' 1.05(5) no
O5' H5' .93(8) 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
C2 N1 C1' O4' -150.5(3) yes
O4' C4' C5' O5' -75.0(4) yes
C3' C4' C5' O5' 44.6(5) yes
C1' C2' C3' N6' 84.0(4) yes
