#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/30/7213026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7213026
loop_
_publ_author_name
'Momotake, Atsuya'
'Togo, Hideo'
'Yokoyama, Masataka'
_publ_section_title
;
 Convenient synthesis of C-aza-2,3-dideoxynucleosides
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1193
_journal_paper_doi               10.1039/a900689c
_journal_year                    1999
_chemical_formula_sum            'C9 H14 Cl N3 O3'
_chemical_formula_weight         247.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Mon Feb  1 13:15:38 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 109.322(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.741(1)
_cell_length_b                   7.2000(7)
_cell_length_c                   24.483(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      19.2
_cell_volume                     2285.8(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.01444
_diffrn_orient_matrix_UB_12      0.13607
_diffrn_orient_matrix_UB_13      -0.00027
_diffrn_orient_matrix_UB_21      0.00053
_diffrn_orient_matrix_UB_22      0.01005
_diffrn_orient_matrix_UB_23      0.04084
_diffrn_orient_matrix_UB_31      0.07575
_diffrn_orient_matrix_UB_32      -0.02596
_diffrn_orient_matrix_UB_33      0.01434
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3859
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         67.57
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        -0.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.318
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.4980
_refine_ls_shift/su_mean         0.0770
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                3578
_reflns_number_total             1848
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            900689csup1.cif
_cod_data_source_block           9808mmt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C9 H14 Cl N3 O3 '
_cod_database_code               7213026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cl(1) Cl -0.83608(5) -0.27832(9) -0.16366(2) 0.0390(2) Uani 1.00 d .
O(1) O -0.8975(1) -0.0915(2) 0.05063(7) 0.0364(5) Uani 1.00 d .
O(2) O -0.5866(1) -0.0211(3) 0.02624(7) 0.0419(6) Uani 1.00 d .
O(3) O -0.5343(2) -0.2772(3) -0.17218(8) 0.0560(7) Uani 1.00 d .
O(4) O -1.0000 -0.0256(3) -0.2500 0.0406(7) Uani 1.00 d S
N(1) N -0.8920(2) 0.0308(3) -0.03381(8) 0.0304(5) Uani 1.00 d .
N(2) N -0.7429(2) -0.0582(3) 0.03716(7) 0.0265(5) Uani 1.00 d .
N(3) N -0.6219(2) -0.0408(3) -0.10721(8) 0.0292(5) Uani 1.00 d .
C(1) C -0.8476(2) -0.0428(3) 0.01981(9) 0.0271(6) Uani 1.00 d .
C(2) C -0.6799(2) -0.0051(3) 0.00572(9) 0.0267(6) Uani 1.00 d .
C(3) C -0.7341(2) 0.0679(3) -0.05160(9) 0.0247(6) Uani 1.00 d .
C(4) C -0.8368(2) 0.0838(3) -0.06837(9) 0.0290(6) Uani 1.00 d .
C(5) C -0.6708(2) 0.1250(3) -0.08804(9) 0.0270(6) Uani 1.00 d .
C(6) C -0.7245(2) 0.2190(3) -0.1463(1) 0.0384(7) Uani 1.00 d .
C(7) C -0.6460(3) 0.2037(4) -0.1779(1) 0.0506(9) Uani 1.00 d .
C(8) C -0.5832(2) 0.0275(3) -0.15492(10) 0.0332(7) Uani 1.00 d .
C(9) C -0.5933(2) -0.1206(4) -0.19927(10) 0.0410(7) Uani 1.00 d .
H(1) H -0.9659 0.0456 -0.0482 0.0368 Uiso 1.00 calc .
H(2) H -0.7086 -0.1098 0.0749 0.0316 Uiso 1.00 calc .
H(3) H -0.8733 0.1340 -0.1064 0.0338 Uiso 1.00 calc .
H(4) H -0.6160 0.2040 -0.0658 0.0313 Uiso 1.00 calc .
H(5) H -0.6722 -0.1359 -0.1221 0.0343 Uiso 1.00 calc .
H(6) H -0.5668 -0.0896 -0.0758 0.0343 Uiso 1.00 calc .
H(7) H -0.7395 0.3457 -0.1410 0.0466 Uiso 1.00 calc .
H(8) H -0.7859 0.1563 -0.1672 0.0466 Uiso 1.00 calc .
H(9) H -0.6012 0.3110 -0.1685 0.0598 Uiso 1.00 calc .
H(10) H -0.6787 0.1974 -0.2176 0.0598 Uiso 1.00 calc .
H(11) H -0.6641 -0.1541 -0.2155 0.0488 Uiso 1.00 calc .
H(12) H -0.5693 -0.0749 -0.2287 0.0488 Uiso 1.00 calc .
H(13) H -0.5116 0.0598 -0.1378 0.0383 Uiso 1.00 calc .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl(1) 0.0392(5) 0.0449(4) 0.0271(3) -0.0033(3) 0.0033(3) 0.0046(2)
O(1) 0.027(1) 0.0464(10) 0.0391(9) 0.0045(8) 0.0156(8) 0.0105(8)
O(2) 0.020(1) 0.070(1) 0.0329(9) 0.0045(9) 0.0053(8) 0.0119(8)
O(3) 0.066(2) 0.059(1) 0.038(1) 0.026(1) 0.0109(10) -0.0011(9)
O(4) 0.047(2) 0.037(1) 0.037(1) 0.0000 0.012(1) 0.0000
N(1) 0.018(1) 0.042(1) 0.0304(10) 0.0026(9) 0.0068(8) 0.0030(8)
N(2) 0.020(1) 0.0349(10) 0.0238(9) 0.0029(8) 0.0058(8) 0.0042(7)
N(3) 0.030(1) 0.0320(9) 0.0277(9) 0.0057(9) 0.0130(8) 0.0048(8)
C(1) 0.026(2) 0.028(1) 0.029(1) 0.0001(10) 0.0097(10) -0.0013(9)
C(2) 0.025(2) 0.031(1) 0.023(1) 0.0008(9) 0.0067(10) -0.0023(8)
C(3) 0.024(2) 0.0277(10) 0.0216(10) 0.0012(9) 0.0062(9) -0.0014(8)
C(4) 0.027(2) 0.034(1) 0.023(1) 0.0030(10) 0.0046(9) 0.0018(9)
C(5) 0.028(1) 0.027(1) 0.025(1) 0.0004(9) 0.0080(9) -0.0002(8)
C(6) 0.046(2) 0.037(1) 0.033(1) 0.012(1) 0.015(1) 0.0122(10)
C(7) 0.068(2) 0.049(2) 0.046(2) 0.016(1) 0.033(2) 0.017(1)
C(8) 0.032(2) 0.044(1) 0.028(1) 0.001(1) 0.016(1) 0.0038(10)
C(9) 0.039(2) 0.059(2) 0.025(1) 0.009(1) 0.010(1) -0.002(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.364 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
6 0 -4
5 1 2
3 1 7
