#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001630.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_2001630
loop_
_publ_author_name
'Kettmann, V.'
'Lokaj, J.'
'Ducamp-Sanguesa, C.'
'Figlarz, M.'
'Touboul, M.'
_publ_section_title
;
 Structure of N-(2-hydroxyethyl)ethylenediaminetriacetic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1182
_journal_page_last               1184
_journal_paper_doi               10.1107/S010827019201309X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H18 N2 O7'
_chemical_formula_weight         278.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.20(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.076(5)
_cell_length_b                   8.218(7)
_cell_length_c                   10.353(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     581.0(8)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1466
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      1.580(10)
_exptl_crystal_density_method    'flotation in bromoform-cyclohexane'
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.86
_refine_ls_number_parameters     228
_refine_ls_number_reflns         1218
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1 if |Fₒ| < 10, w = 10/|Fₒ| if |Fₒ| >= 10'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1218
_reflns_number_total             1351
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1016.cif
_cod_data_source_block           ka1016_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1 if |F~o~| < 10, w =
10/|F~o~| if |F~o~| >= 10' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1 if |F~o~| < 10, w = 10/|F~o~| if |F~o~| >= 10'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        581(2)
_cod_database_code               2001630
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .4238(2) .6198(2) .55290(10)
C(2) .3881(2) .5536(2) .41250(10)
C(3) .7682(2) .5342(2) .61520(10)
C(4) .9244(2) .5696(2) .54360(10)
C(5) .6550(2) .7705(2) .72780(10)
C(6) .8578(2) .8351(2) .78390(10)
C(7) .7899(2) 1.1065(2) .67190(10)
C(8) .6319(2) 1.0863(2) .54160(10)
C(9) 1.1259(2) 1.0139(2) .78110(10)
C(10) 1.2228(2) 1.1247(2) .70480(10)
N(1) .6303 .67390(10) .6021
N(2) .9241(2) .96450(10) .70370(10)
O(1) .2195(2) .48750(10) .36390(10)
O(2) .5092(2) .56910(10) .35050(10)
O(3) .9990(2) .44420(10) .50790(10)
O(4) .9671(2) .71090(10) .52670(10)
O(5) .5150(2) 1.20120(10) .51380(10)
O(6) .6342(2) .96220(10) .47430(10)
O(7) 1.2129(2) 1.0526(2) .58080(10)
H1(C1) .409(4) .537(3) .610(3)
H2(C1) .342(3) .717(3) .549(2)
H1(C3) .690(4) .437(3) .576(2)
H2(C3) .836(4) .511(3) .707(3)
H1(C5) .622(3) .702(3) .792(2)
H2(C5) .557(3) .856(3) .711(2)
H1(C6) .962(4) .751(3) .800(2)
H2(C6) .866(4) .880(3) .868(2)
H1(C7) .730(3) 1.124(3) .742(2)
H2(C7) .871(4) 1.191(3) .663(2)
H1(C9) 1.214(4) .917(3) .805(3)
H2(C9) 1.112(4) 1.069(3) .868(2)
H1(C10) 1.358(4) 1.139(3) .752(3)
H2(C10) 1.161(4) 1.233(3) .696(2)
H(N1) .656(3) .740(3) .539(2)
H(N2) .940(3) .918(3) .635(2)
H(O1) .123(4) .474(3) .443(3)
H(O7) 1.291(4) 1.112(4) .541(3)
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) C(2) O(1) 115.60(10) yes
C(1) C(2) O(2) 120.8(2) yes
O(1) C(2) O(2) 123.50(10) yes
C(3) C(4) O(3) 113.80(10) yes
C(3) C(4) O(4) 119.50(10) yes
O(3) C(4) O(4) 126.70(10) yes
C(7) C(8) O(5) 114.60(10) yes
C(7) C(8) O(6) 118.30(10) yes
O(5) C(8) O(6) 127.10(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(1) 1.484(2) no
C(1) C(2) 1.510(2) no
C(2) O(1) 1.288(2) yes
C(2) O(2) 1.205(2) yes
N(1) C(3) 1.489(2) no
C(3) C(4) 1.513(2) no
C(4) O(3) 1.257(2) yes
C(4) O(4) 1.224(2) yes
N(1) C(5) 1.496(2) no
C(5) C(6) 1.497(2) no
C(6) N(2) 1.498(2) no
N(2) C(7) 1.486(2) no
C(7) C(8) 1.519(2) no
C(8) O(5) 1.239(2) yes
C(8) O(6) 1.239(2) yes
N(2) C(9) 1.498(2) no
C(9) C(10) 1.486(3) no
C(10) O(7) 1.399(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
N(1) C(5) C(6) N(2) 68.1(2)
O(2) C(2) C(1) N(1) -9.6(2)
O(4) C(4) C(3) N(1) 25.1(2)
O(6) C(8) C(7) N(2) -2.7(2)
N(2) C(9) C(10) O(7) -52.1(2)
