#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003197
loop_
_publ_author_name
'Lynch, Vincent M.'
'Hulme, Christopher'
'Magnus, Philip'
'Davis, Brian E.'
_publ_section_title
;
 Novel N-Acyl α-Azidopyrrolidines (N-Acyliminium-Ion Precursors)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              262
_journal_page_last               265
_journal_paper_doi               10.1107/S0108270194005676
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H17 N7 O4'
_chemical_formula_sum            'C14 H17 N7 O4'
_chemical_formula_weight         347.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 119.77(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.198(2)
_cell_length_b                   18.087(3)
_cell_length_c                   10.232(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      6.0
_cell_volume                     1638.2(6)
_computing_data_collection
;
Siemens P3/V Data Collection System (1989)
;
_computing_data_reduction
;
Siemens P3/V Data Collection System
;
_computing_structure_solution
'MPLN (Cordes, 1983); FUER (Larson, 1982); PLATON92 (Spek, 1992)'
_diffrn_measurement_device       'Nicolet R3 diffractometer'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3051
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .1002
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       3.0(4)x10^-6^
_refine_ls_extinction_method
'modified Larson, SHELXTL-Plus (Sheldrick, 1991)'
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   1.213
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     295
_refine_ls_number_reflns         1914
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(F)+0.0004F²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0473
_refine_ls_wR_factor_obs         0.0411
_reflns_number_observed          1914
_reflns_number_total             2879
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               2003197
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 0.3893(2) 0.71746(10) 0.3038(2) 0.0276(9)
C2 0.4041(3) 0.64083(13) 0.2673(3) 0.0286(12)
C3 0.5411(3) 0.6431(2) 0.2474(3) 0.0352(13)
C4 0.6375(3) 0.7036(2) 0.3548(3) 0.0393(13)
C5 0.5221(3) 0.76169(13) 0.3378(3) 0.0307(11)
N6 0.4335(2) 0.59211(11) 0.3964(3) 0.0385(11)
N7 0.3308(3) 0.54766(12) 0.3696(3) 0.0478(14)
N8 0.2449(3) 0.50520(14) 0.3581(4) 0.077(2)
N9 0.4863(2) 0.80972(11) 0.2061(2) 0.0371(11)
N10 0.4728(2) 0.87591(13) 0.2250(2) 0.0363(11)
N11 0.4587(3) 0.93755(13) 0.2284(3) 0.0581(14)
C12 0.2740(3) 0.74558(13) 0.3192(3) 0.0270(11)
O13 0.2785(2) 0.80767(9) 0.3685(2) 0.0394(9)
C14 0.1358(3) 0.69782(12) 0.2620(3) 0.0249(10)
C15 0.0934(3) 0.66871(13) 0.3608(3) 0.0263(11)
C16 -0.0381(3) 0.62663(12) 0.3041(3) 0.0256(11)
C17 -0.1281(3) 0.61689(12) 0.1495(3) 0.0261(11)
C18 -0.0834(3) 0.64571(12) 0.0513(3) 0.0261(11)
C19 0.0494(3) 0.68584(13) 0.1086(3) 0.0277(11)
O20 -0.0882(2) 0.59303(9) 0.3901(2) 0.0333(8)
C21 0.0088(4) 0.5947(2) 0.5487(3) 0.0402(15)
O22 -0.2641(2) 0.57972(9) 0.0921(2) 0.0347(8)
C23 -0.2556(4) 0.5029(2) 0.0659(4) 0.048(2)
O24 -0.1776(2) 0.63160(9) -0.0969(2) 0.0340(8)
C25 -0.1268(4) 0.6531(2) -0.1991(3) 0.0367(14)
H2 0.312(3) 0.6240(12) 0.179(3) 0.030(6)
H3A 0.511(3) 0.6577(14) 0.141(3) 0.047(8)
H3B 0.592(2) 0.5964(13) 0.268(2) 0.029(6)
H4A 0.707(3) 0.7231(14) 0.328(3) 0.046(8)
H4B 0.690(3) 0.687(2) 0.465(3) 0.063(9)
H5 0.551(2) 0.7927(12) 0.429(2) 0.027(6)
H15 0.152(2) 0.6754(11) 0.463(3) 0.021(6)
H19 0.084(2) 0.7043(11) 0.043(2) 0.026(6)
H21A -0.041(3) 0.5664(13) 0.591(3) 0.033(7)
H21B 0.023(3) 0.6464(15) 0.588(3) 0.039(7)
H21C 0.110(3) 0.575(2) 0.578(3) 0.061(9)
H23A -0.186(4) 0.478(2) 0.159(4) 0.092(12)
H23B -0.218(4) 0.495(2) -0.005(4) 0.090(12)
H23C -0.357(4) 0.481(2) 0.029(3) 0.067(9)
H25A -0.206(3) 0.6395(14) -0.293(3) 0.043(8)
H25B -0.034(3) 0.6284(15) -0.174(3) 0.047(8)
H25C -0.118(3) 0.7090(15) -0.204(3) 0.041(7)
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C ' International Tables Vol.IV' .002 .002
H 'International Tables Vol.IV ' 0 0
O ' International Tables Vol.IV' .008 .006
N 'International Tables Vol.IV' .004 .003
