#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004136.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_2004136
loop_
_publ_author_name
'Schaible, H.-G.'
'Bats, J. W.'
'Engels, J. W.'
_publ_section_title
;
 5'-Azido-2',5'-dideoxythymidine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2410
_journal_page_last               2412
_journal_paper_doi               10.1107/S0108270195009310
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H13 N5 O4'
_chemical_formula_weight         267.25
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90.61(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.381(1)
_cell_length_b                   24.265(2)
_cell_length_c                   8.988(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130
_cell_measurement_theta_max      69
_cell_measurement_theta_min      50
_cell_volume                     1173.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates, 1985)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4958
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   '\y scans of 6 reflections'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.12(10)
_refine_ls_extinction_coef       0.0069(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   2.39
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4448
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(F²)+(0.03F²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          4447
_reflns_number_total             4448
_reflns_observed_criterion       I>0\s(I)
_cod_data_source_file            jz1044.cif
_cod_data_source_block           jz1044a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F^2^)+(0.03F^2^)^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^2^)+(0.03F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1173.4(5)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004136
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
O(3') 0.2361(2) 0.75170 0.1735(1) 0.0200(3)
O(4') 0.1086(2) 0.85351(6) 0.4039(1) 0.0181(2)
O(2) 0.0637(2) 0.72872(6) 0.6883(1) 0.0190(2)
O(4) -0.5528(2) 0.81112(6) 0.9472(1) 0.0223(2)
O(3'A) 0.7473(2) 0.68407(6) 1.0343(1) 0.0200(2)
O(4'A) 0.6326(2) 0.58629(6) 0.7986(1) 0.0170(2)
O(2A) 0.5588(2) 0.70782(6) 0.5133(1) 0.0202(2)
O(4A) -0.0531(2) 0.61969(6) 0.2574(1) 0.0240(2)
N(5') -0.1802(3) 0.90726(8) 0.1620(2) 0.0320(3)
N(6') -0.2648(3) 0.93366(7) 0.2614(2) 0.0294(3)
N(7') -0.3722(3) 0.95798(8) 0.3504(2) 0.0380(4)
N(1) -0.1138(2) 0.80644(7) 0.5875(1) 0.0147(2)
N(3) -0.2364(2) 0.77307(7) 0.8184(1) 0.0159(2)
N(5'A) 0.3098(2) 0.53339(7) 1.0103(2) 0.0254(3)
N(6'A) 0.2109(2) 0.50112(7) 1.0940(2) 0.0226(3)
N(7'A) 0.0981(3) 0.47214(8) 1.1665(2) 0.0331(3)
N(1A) 0.3861(2) 0.63122(6) 0.6205(1) 0.0139(2)
N(3A) 0.2578(2) 0.66121(7) 0.3871(1) 0.0161(2)
C(1') 0.0303(3) 0.80008(7) 0.4524(2) 0.0153(3)
C(2') -0.1131(3) 0.77713(8) 0.3187(2) 0.0167(3)
C(3') 0.0548(3) 0.79402(7) 0.1917(2) 0.0164(3)
C(4') 0.1743(3) 0.84822(7) 0.2497(2) 0.0168(3)
C(5') 0.0956(3) 0.90007(8) 0.1673(2) 0.0250(3)
C(2) -0.0835(3) 0.76638(7) 0.6968(2) 0.0140(3)
C(4) -0.4218(3) 0.81156(7) 0.8356(2) 0.0163(3)
C(5) -0.4461(3) 0.85149(7) 0.7161(2) 0.0168(3)
C(6) -0.2937(3) 0.84639(7) 0.5985(2) 0.0167(3)
C(7) -0.6355(3) 0.89622(8) 0.7294(2) 0.0216(3)
C(1'A) 0.5363(3) 0.63891(7) 0.7555(2) 0.0142(3)
C(2'A) 0.3928(3) 0.65886(7) 0.8900(2) 0.0152(3)
C(3'A) 0.5659(3) 0.64180(7) 1.0168(2) 0.0153(3)
C(4'A) 0.6826(2) 0.58803(7) 0.9567(2) 0.0149(3)
C(5'A) 0.5860(2) 0.53565(7) 1.0267(2) 0.0171(3)
C(2A) 0.4127(3) 0.66983(7) 0.5081(1) 0.0147(3)
C(4A) 0.0761(3) 0.62148(7) 0.3718(2) 0.0158(3)
C(5A) 0.0521(3) 0.58388(8) 0.4964(2) 0.0162(3)
C(6A) 0.2046(3) 0.59120(7) 0.6145(2) 0.0156(3)
C(7A) -0.1409(3) 0.53915(8) 0.4881(2) 0.0202(3)
H(03') 0.323(4) 0.762(1) 0.106(3) 0.031(6)
H(03'A) 0.847(4) 0.673(1) 1.109(3) 0.030(5)
H(03) -0.208(4) 0.748(1) 0.887(3) 0.035(6)
H(03A) 0.267(4) 0.687(1) 0.310(3) 0.034(6)
H(1') 0.178(4) 0.7768(8) 0.476(2) 0.018(4)
H(2'1) -0.266(4) 0.7977(8) 0.314(2) 0.019(4)
H(2'2) -0.141(4) 0.736(1) 0.324(2) 0.026(5)
H(3') -0.040(3) 0.8013(7) 0.103(2) 0.006(4)
H(4') 0.352(5) 0.844(1) 0.242(3) 0.040(6)
H(5'1) 0.169(4) 0.935(1) 0.217(2) 0.031(5)
H(5'2) 0.151(4) 0.8962(9) 0.065(2) 0.023(5)
H(6) -0.305(4) 0.8726(9) 0.513(2) 0.027(5)
H(71) -0.588(4) 0.921(1) 0.820(3) 0.030(5)
H(72) -0.797(4) 0.881(1) 0.738(2) 0.029(5)
H(73) -0.615(5) 0.919(1) 0.642(3) 0.045(7)
H(1'A) 0.674(3) 0.6631(7) 0.733(2) 0.004(3)
H(2'A1) 0.239(4) 0.6370(9) 0.898(2) 0.026(5)
H(2'A2) 0.349(4) 0.6979(9) 0.885(2) 0.020(5)
H(3'A) 0.475(3) 0.6354(7) 1.110(2) 0.007(4)
H(4'A) 0.854(4) 0.5886(9) 0.971(2) 0.021(5)
H(5'A1) 0.651(4) 0.5043(9) 0.978(2) 0.017(4)
H(5'A2) 0.637(4) 0.5336(9) 1.127(2) 0.026(5)
H(6A) 0.188(4) 0.5680(9) 0.700(2) 0.021(5)
H(7A1) -0.080(4) 0.514(1) 0.418(3) 0.030(5)
H(7A2) -0.301(4) 0.553(1) 0.456(3) 0.032(6)
H(7A3) -0.160(4) 0.524(1) 0.581(3) 0.040(6)
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') O(4') C(4') 106.80(10) yes
C(1'A) O(4'A) C(4'A) 107.70(10) yes
N(6') N(5') C(5') 115.20(10) yes
N(5') N(6') N(7') 172.3(2) yes
C(1') N(1) C(2) 117.10(10) yes
C(1') N(1) C(6) 121.10(10) yes
C(2) N(1) C(6) 121.30(10) yes
C(2) N(3) C(4) 127.30(10) yes
N(6'A) N(5'A) C(5'A) 113.90(10) yes
N(5'A) N(6'A) N(7'A) 173.8(2) yes
C(1'A) N(1A) C(2A) 117.30(10) yes
C(1'A) N(1A) C(6A) 120.50(10) yes
C(2A) N(1A) C(6A) 121.70(10) yes
C(2A) N(3A) C(4A) 127.30(10) yes
O(4') C(1') N(1) 108.60(10) yes
O(4') C(1') C(2') 103.80(10) yes
N(1) C(1') C(2') 115.20(10) yes
C(1') C(2') C(3') 101.10(10) yes
O(3') C(3') C(2') 107.70(10) yes
O(3') C(3') C(4') 111.50(10) yes
C(2') C(3') C(4') 102.90(10) yes
O(4') C(4') C(3') 107.10(10) yes
O(4') C(4') C(5') 109.00(10) yes
C(3') C(4') C(5') 115.20(10) yes
N(5') C(5') C(4') 112.60(10) yes
O(2) C(2) N(1) 123.70(10) yes
O(2) C(2) N(3) 122.20(10) yes
N(1) C(2) N(3) 114.20(10) yes
O(4) C(4) N(3) 120.50(10) yes
O(4) C(4) C(5) 124.10(10) yes
N(3) C(4) C(5) 115.50(10) yes
C(4) C(5) C(6) 117.80(10) yes
C(4) C(5) C(7) 118.80(10) yes
C(6) C(5) C(7) 123.30(10) yes
N(1) C(6) C(5) 123.70(10) yes
O(4'A) C(1'A) N(1A) 107.80(10) yes
O(4'A) C(1'A) C(2'A) 104.70(10) yes
N(1A) C(1'A) C(2'A) 114.80(10) yes
C(1'A) C(2'A) C(3'A) 101.40(10) yes
O(3'A) C(3'A) C(2'A) 107.50(10) yes
O(3'A) C(3'A) C(4'A) 111.40(10) yes
C(2'A) C(3'A) C(4'A) 102.40(10) yes
O(4'A) C(4'A) C(3'A) 107.20(10) yes
O(4'A) C(4'A) C(5'A) 108.90(10) yes
C(3'A) C(4'A) C(5'A) 114.90(10) yes
N(5'A) C(5'A) C(4'A) 109.60(10) yes
O(2A) C(2A) N(1A) 123.90(10) yes
O(2A) C(2A) N(3A) 122.20(10) yes
N(1A) C(2A) N(3A) 114.00(10) yes
O(4A) C(4A) N(3A) 120.00(10) yes
O(4A) C(4A) C(5A) 124.50(10) yes
N(3A) C(4A) C(5A) 115.50(10) yes
C(4A) C(5A) C(6A) 117.80(10) yes
C(4A) C(5A) C(7A) 118.80(10) yes
C(6A) C(5A) C(7A) 123.30(10) yes
N(1A) C(6A) C(5A) 123.30(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(3') C(3') 1.427(2) yes
O(4') C(1') 1.433(2) yes
O(4') C(4') 1.439(2) yes
O(2) C(2) 1.212(2) yes
O(4) C(4) 1.232(2) yes
O(3'A) C(3'A) 1.424(2) yes
O(4'A) C(1'A) 1.430(2) yes
O(4'A) C(4'A) 1.444(2) yes
O(2A) C(2A) 1.212(2) yes
O(4A) C(4A) 1.236(2) yes
N(5') N(6') 1.194(2) yes
N(5') C(5') 1.494(2) yes
N(6') N(7') 1.154(2) yes
N(1) C(1') 1.456(2) yes
N(1) C(2) 1.390(2) yes
N(1) C(6) 1.374(2) yes
N(3) C(2) 1.385(2) yes
N(3) C(4) 1.376(2) yes
N(5'A) N(6'A) 1.213(2) yes
N(5'A) C(5'A) 1.493(2) yes
N(6'A) N(7'A) 1.139(2) yes
N(1A) C(1'A) 1.462(2) yes
N(1A) C(2A) 1.387(2) yes
N(1A) C(6A) 1.378(2) yes
N(3A) C(2A) 1.379(2) yes
N(3A) C(4A) 1.379(2) yes
C(1') C(2') 1.526(3) yes
C(2') C(3') 1.520(2) yes
C(3') C(4') 1.552(2) yes
C(4') C(5') 1.518(2) yes
C(4) C(5) 1.451(2) yes
C(5) C(6) 1.351(2) yes
C(5) C(7) 1.494(2) yes
C(1'A) C(2'A) 1.521(2) yes
C(2'A) C(3'A) 1.521(2) yes
C(3'A) C(4'A) 1.548(2) yes
C(4'A) C(5'A) 1.513(2) yes
C(4A) C(5A) 1.452(2) yes
C(5A) C(6A) 1.346(2) yes
C(5A) C(7A) 1.503(2) yes
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
C(4') O(4') C(1') C(2') -38.10(10) yes
C(1') O(4') C(4') C(3') 17.80(10) yes
C(4'A) O(4'A) C(1'A) C(2'A) -32.40(10) yes
C(1'A) O(4'A) C(4'A) C(3'A) 10.40(10) yes
N(6') N(5') C(5') C(4') 91.6(2) yes
C(2) N(1) C(1') O(4') -142.60(10) yes
C(2) N(1) C(1') C(2') 101.6(2) yes
C(6) N(1) C(1') O(4') 45.2(2) yes
C(6) N(1) C(1') C(2') -70.6(2) yes
N(6'A) N(5'A) C(5'A) C(4'A) -162.1(2) yes
C(2A) N(1A) C(1'A) O(4'A) -137.20(10) yes
C(2A) N(1A) C(1'A) C(2'A) 106.5(2) yes
C(6A) N(1A) C(1'A) O(4'A) 50.7(2) yes
C(6A) N(1A) C(1'A) C(2'A) -65.6(2) yes
O(4') C(1') C(2') C(3') 42.9(2) yes
C(1') C(2') C(3') C(4') -30.8(2) yes
C(2') C(3') C(4') O(4') 9.5(2) yes
O(4') C(4') C(5') N(5') -65.7(2) yes
C(3') C(4') C(5') N(5') 54.6(2) yes
O(4'A) C(1'A) C(2'A) C(3'A) 41.20(10) yes
C(1'A) C(2'A) C(3'A) C(4'A) -33.30(10) yes
C(2'A) C(3'A) C(4'A) O(4'A) 15.40(10) yes
O(4'A) C(4'A) C(5'A) N(5'A) -64.6(2) yes
C(3'A) C(4'A) C(5'A) N(5'A) 55.6(2) yes
