#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004438.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_2004438
loop_
_publ_author_name
'Prayzner, P.'
'Ojadi, E. C. A.'
'Golen, J. A.'
'Williard, P. G.'
_publ_section_title
;
 N-Acetyliminodiacetate Dimethyl Ester
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              112
_journal_page_last               113
_journal_paper_doi               10.1107/S0108270195010225
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H13 N1 O5'
_chemical_formula_sum            'C8 H13 N O5'
_chemical_formula_weight         203.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.411(2)
_cell_length_b                   14.457(3)
_cell_length_c                   7.853(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.0
_cell_volume                     1027.3(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2061
_diffrn_reflns_theta_max         23.5
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       wedge
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment
' H atoms were refined as a riding model with fixed isotropic U'
_refine_ls_number_parameters     127
_refine_ls_number_reflns         925
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0603
_reflns_number_observed          925
_reflns_number_total             1519
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sz1021.cif
_cod_data_source_block           sz1021a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1027.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H13 N1 O5'
_cod_database_code               2004438
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+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(1) .4549(3) .2094(2) .1065(4) .077(1)
O(2) .2602(3) .2718(2) -.0838(4) .077(1)
O(3) .7418(3) .4752(2) -.1287(4) .070(1)
O(4) .9021(3) .3648(2) -.1442(4) .068(1)
O(5) .8259(3) .4024(2) .3067(4) .074(1)
N(1) .6253(3) .3650(2) .0926(4) .052(1)
C(1) .4676(4) .3647(3) .0059(5) .051(2)
C(2) .3963(4) .2733(3) .0190(6) .049(2)
C(3) .1762(5) .1878(3) -.0882(8) .098(3)
C(4) .7216(4) .3255(3) -.0066(6) .059(2)
C(5) .7871(4) .3984(3) -.0987(5) .050(2)
C(6) .9768(4) .4271(4) -.2367(6) .078(2)
C(7) .6906(4) .4020(3) .2524(5) .050(2)
C(8) .5968(4) .4405(3) .3607(6) .066(2)
H(1A) .4507 .3817 -.1162 .080
H(1B) .4224 .4108 .0620 .080
H(3A) .0797 .1970 -.1679 .080
H(3B) .2250 .1382 -.1308 .080
H(3C) .1671 .1726 .0273 .080
H(4A) .6652 .2831 -.0931 .080
H(4B) .7992 .2914 .0737 .080
H(6A) 1.0580 .3955 -.2630 .080
H(6B) .9081 .4470 -.3450 .080
H(6C) 1.0130 .4799 -.1636 .080
H(8A) .6537 .4657 .4717 .080
H(8B) .5361 .4882 .2923 .080
H(8C) .5353 .3914 .3823 .080
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(2) O(2) C(3) 117.6(3) yes
C(1) N(1) C(4) 116.9(3) yes
C(4) N(1) C(7) 117.4(3) yes
O(1) C(2) O(2) 124.1(4) yes
O(2) C(2) C(1) 110.6(3) yes
O(3) C(5) O(4) 124.4(4) yes
O(4) C(5) C(4) 110.3(4) yes
O(5) C(7) C(8) 121.3(4) yes
C(5) O(4) C(6) 116.9(3) yes
C(1) N(1) C(7) 125.7(4) yes
N(1) C(1) C(2) 112.9(3) yes
O(1) C(2) C(1) 125.3(3) yes
N(1) C(4) C(5) 112.3(3) yes
O(3) C(5) C(4) 125.3(4) yes
O(5) C(7) N(1) 119.3(4) yes
N(1) C(7) C(8) 119.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.193(5) yes
O(2) C(3) 1.444(6) yes
O(4) C(5) 1.322(5) yes
O(5) C(7) 1.227(4) yes
N(1) C(4) 1.463(6) yes
C(1) C(2) 1.499(6) yes
C(7) C(8) 1.492(7) yes
O(2) C(2) 1.313(4) yes
O(3) C(5) 1.190(6) yes
O(4) C(6) 1.453(6) yes
N(1) C(1) 1.453(4) yes
N(1) C(7) 1.347(5) yes
C(4) C(5) 1.502(7) yes
