#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005473.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_2005473
loop_
_publ_author_name
'Das, A. K.'
'Mukhopadhyay, A.'
'Das, N.'
'Mazumdar, S. K.'
'Bertolasi, V.'
'Van Aerschot, A.'
_publ_section_title
;
 3'-Deoxy-2',3'-difluorothymidine, a Nucleoside Analogue
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2615
_journal_page_last               2616
_journal_paper_doi               10.1107/S010827019600282X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H12 F2 N2 O4'
_chemical_formula_weight         262.21
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.837(1)
_cell_length_b                   13.296(1)
_cell_length_c                   18.240(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1173.1(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1996
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      1.478
_exptl_crystal_density_method    'flotation in an n-heptane/CCl~4~ solution'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.428
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1578
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.00074F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1578
_reflns_number_total             1996
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            bm1043.cif
_cod_data_source_block           bm1043a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00074F^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) +
0.00074F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005473
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .4235(4) .8200(1) .2153(1) .0339(5)
C2 .3391(5) .7596(1) .1585(1) .0354(6)
N3 .4672(5) .7787(1) .0930(1) .0412(5)
C4 .6710(6) .8491(1) .0798(1) .0385(6)
C5 .7367(5) .9152(2) .1405(1) .0349(6)
C6 .6120(5) .8974(1) .2047(1) .0329(5)
O2 .1645(4) .6937(1) .1653(1) .0518(5)
O4 .7810(6) .8543(1) .0191(1) .0612(7)
C7 .9387(6) .9991(2) .1295(2) .0488(8)
C1' .3098(4) .8026(2) .2882(1) .0329(6)
C2' .5261(5) .7829(2) .3468(1) .0369(6)
C3' .3839(6) .8192(2) .4155(1) .0427(7)
C4' .2196(5) .9091(2) .3888(1) .0386(6)
O4' .1690(3) .8907(1) .3113(1) .0372(4)
C5' .3568(5) 1.0090(2) .3988(1) .0469(7)
O5' .6309(4) 1.0021(1) .3711(1) .0514(5)
F1' .5969(4) .6826(1) .3492(1) .0656(6)
F2' .1991(5) .7442(1) .4376(1) .0721(6)
H3 .415(7) .743(2) .062(1) .048(7)
H6 .645(5) .938(2) .248(1) .035(6)
H71 1.116(9) .974(3) .111(2) .081(11)
H72 .848(10) 1.044(3) .095(2) .083(11)
H73 .975(12) 1.037(3) .177(2) .121(16)
H1' .193(7) .742(2) .287(2) .057(8)
H2' .685(6) .823(2) .338(1) .029(5)
H3' .509(7) .834(2) .454(2) .051(8)
H4' .024(7) .915(2) .414(1) .049(7)
H51' .238(8) 1.057(3) .368(2) .073(11)
H52' .353(7) 1.023(2) .455(2) .059(8)
H5' .688(9) 1.062(3) .368(2) .073(11)
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' 119.50(10) no
C2 N1 C1' 118.9(2) no
C2 N1 C6 121.6(2) no
N1 C2 O2 123.2(2) no
N1 C2 N3 114.50(10) no
N3 C2 O2 122.2(2) no
C2 N3 C4 126.9(2) no
N3 C4 O4 120.2(2) no
N3 C4 C5 115.8(2) no
C5 C4 O4 124.0(2) no
C4 C5 C7 119.5(2) no
C4 C5 C6 117.5(2) no
C6 C5 C7 122.9(2) no
N1 C6 C5 123.3(2) no
N1 C1' O4' 108.70(10) no
N1 C1' C2' 114.2(2) no
C3' C4' C5' 115.4(2) no
C3' C4' O4' 105.5(2) no
C2' C1' O4' 105.3(2) no
C1' C2' F1' 111.1(2) no
C1' C2' C3' 102.4(2) no
C3' C2' F1' 113.4(2) no
C2' C3' F2' 107.6(2) no
C2' C3' C4' 103.0(2) no
C4' C3' F2' 108.6(2) no
O4' C4' C5' 110.0(2) no
C1' O4' C4' 110.30(10) no
C4' C5' O5' 108.2(2) no
C2 N3 H3 112(2) no
C4 N3 H3 121(2) no
C5 C6 H6 123.0(10) no
N1 C6 H6 114.0(10) no
C5 C7 H73 111(2) no
C5 C7 H72 104(2) no
C5 C7 H71 112(2) no
H72 C7 H73 109(3) no
H71 C7 H73 108(3) no
H71 C7 H72 112(3) no
N1 C1' H1' 109(2) no
O4' C1' H1' 114(2) no
C2' C1' H1' 106(2) no
C1' C2' H2' 109.0(10) no
F1' C2' H2' 111(2) no
C3' C2' H2' 109(2) no
C2' C3' H3' 113(2) no
F2' C3' H3' 110(2) no
C4' C3' H3' 114(2) no
C3' C4' H4' 113(2) no
C5' C4' H4' 106(2) no
O4' C4' H4' 106(2) no
C4' C5' H52' 106(2) no
C4' C5' H51' 104(2) no
H51' C5' H52' 114(3) no
O5' C5' H52' 112(2) no
O5' C5' H51' 112(2) no
C5' O5' H5' 106(3) 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(2) no
N1 C6 1.388(2) no
N1 C1' 1.457(3) no
C2 N3 1.370(3) no
C2 O2 1.223(2) no
N3 C4 1.380(3) no
C4 C5 1.449(3) no
C4 O4 1.230(3) no
C5 C6 1.338(3) no
C5' O5' 1.422(3) no
C5 C7 1.496(4) no
C1' C2' 1.518(3) no
C1' O4' 1.419(3) no
C2' C3' 1.509(3) no
C2' F1' 1.378(3) no
C3' C4' 1.516(4) no
C3' F2' 1.398(3) no
C4' O4' 1.455(3) no
C4' C5' 1.496(4) no
N3 H3 .78(3) no
C6 H6 .97(2) no
C7 H71 .98(4) no
C7 H72 .97(4) no
C7 H73 1.02(4) no
C1' H1' .98(3) no
C2' H2' .95(3) no
C3' H3' .95(3) no
C4' H4' 1.05(3) no
C5' H51' 1.02(4) no
C5' H52' 1.04(3) no
O5' H5' .84(4) no
