#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009707.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_2009707
loop_
_publ_author_name
'Feeder, N.'
'Jones, W.'
_publ_section_title
;
 2-Phthalimidoethanoic acid monohydrate (I) and 6-phthalimidohexanoic
 acid monohydrate (II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              820
_journal_page_last               823
_journal_paper_doi               10.1107/S010827019301090X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H15 N O4, H2 O'
_chemical_formula_sum            'C14 H17 N O5'
_chemical_formula_weight         279.1
_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                90.0
_cell_angle_beta                 99.33(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.771(3)
_cell_length_b                   22.553(5)
_cell_length_c                   7.257(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1416.5(7)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4362
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'White transparent'
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       Rod-like
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1734
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1734
_reflns_number_total             4126
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1031.cif
_cod_data_source_block           hu1031_structure_2_of_2
_cod_original_cell_volume        1417
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009707
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .4831(3) .31200(10) .6665(4) .048
O(1) .1219(4) .5530(2) .4847(4) .080
O(7) .3648(3) .22050(10) .6499(4) .073
O(8) .6633(3) .38580(10) .6764(4) .069
O(140) .0923(3) .45560(10) -.1605(4) .079
O(141) .2629(3) .52550(10) -.1839(4) .081
C(1) .7288(4) .2819(2) .6400(4) .048
C(2) .8844(4) .2785(2) .6287(5) .061
C(3) .9458(4) .2222(2) .6148(5) .071
C(4) .8559(5) .1723(2) .6115(5) .070
C(5) .6995(4) .1757(2) .6229(5) .057
C(6) .6387(4) .23160(10) .6358(4) .047
C(7) .4783(4) .2504(2) .6503(4) .049
C(8) .6292(4) .3338(2) .6615(4) .049
C(9) .3494(4) .3484(2) .6894(5) .059
C(10) .2522(4) .3651(2) .5033(5) .056
C(11) .3303(4) .4088(2) .3893(5) .052
C(12) .2279(4) .42370(10) .2050(5) .050
C(13) .2988(4) .4701(2) .0943(5) .055
C(14) .2060(4) .4824(2) -.0944(5) .053
H(1O1) .212(8) .586(3) .421(9) ?
H(2) .9550(4) .3178(2) .6305(5) ?
H(2O1) .044(7) .540(3) .386(8) ?
H(3) 1.0670(4) .2176(2) .6064(5) ?
H(4) .9079(5) .1293(2) .5998(5) ?
H(5) .6290(4) .1364(2) .6216(5) ?
H(91) .2781(4) .3238(2) .7707(5) ?
H(92) .3898(4) .3885(2) .7626(5) ?
H(101) .1457(4) .3846(2) .5307(5) ?
H(102) .2269(4) .3251(2) .4219(5) ?
H(111) .3553(4) .4491(2) .4691(5) ?
H(112) .4368(4) .3896(2) .3607(5) ?
H(121) .1185(4) .44010(10) .2340(5) ?
H(122) .2089(4) .38380(10) .1222(5) ?
H(131) .4121(4) .4550(2) .0753(5) ?
H(132) .3097(4) .5109(2) .1734(5) ?
H(141) .183(4) .5321(15) -.341(5) ?
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(7) N(1) C(8) 111.6(4) yes
C(9) N(1) C(8) 124.7(4) yes
C(9) N(1) C(7) 123.7(4) yes
C(6) C(1) C(8) 107.9(4) yes
C(2) C(1) C(8) 130.8(4) yes
C(2) C(1) C(6) 121.3(4) yes
C(3) C(2) C(1) 116.9(5) yes
C(4) C(3) C(2) 121.5(4) yes
C(3) C(4) C(5) 121.5(5) yes
C(4) C(5) C(6) 116.9(5) yes
C(1) C(6) C(7) 107.9(4) yes
C(5) C(6) C(7) 130.3(4) yes
C(5) C(6) C(1) 121.8(4) yes
C(6) C(7) N(1) 105.9(4) yes
O(7) C(7) N(1) 124.9(4) yes
O(7) C(7) C(6) 129.2(4) yes
C(1) C(8) N(1) 106.7(4) yes
O(8) C(8) N(1) 124.0(4) yes
O(8) C(8) C(1) 129.3(4) yes
C(10) C(9) N(1) 112.4(4) yes
C(9) C(10) C(11) 114.0(4) yes
C(10) C(11) C(12) 111.6(4) yes
C(13) C(12) C(11) 112.6(4) yes
C(14) C(13) C(12) 113.7(4) yes
O(141) C(14) C(13) 113.2(4) yes
O(140) C(14) C(13) 124.5(4) yes
O(140) C(14) O(141) 122.3(4) yes
H(141) O(141) C(14) 109.9(17) yes
H(2O1) O(1) H(1O1) 109.(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.383(6) yes
C(2) C(3) 1.389(7) yes
C(3) C(4) 1.372(7) yes
C(4) C(5) 1.389(7) yes
C(5) C(6) 1.377(6) yes
C(6) C(1) 1.380(6) yes
C(6) C(7) 1.489(6) yes
C(7) N(1) 1.395(6) yes
C(7) O(7) 1.202(6) yes
C(8) C(1) 1.484(6) yes
C(8) N(1) 1.379(6) yes
C(8) O(8) 1.211(6) yes
C(9) N(1) 1.462(6) yes
C(9) C(10) 1.522(6) yes
C(10) C(11) 1.520(6) yes
C(11) C(12) 1.523(6) yes
C(12) C(13) 1.514(6) yes
C(13) C(14) 1.501(6) yes
C(14) O(140) 1.198(6) yes
C(14) O(141) 1.312(6) yes
O(141) H(141) 1.25(4) yes
H(1O1) O(1) 1.23(7) yes
H(2O1) O(1) 0.95(6) yes
H(4) C(4) 1.080 no
H(5) C(5) 1.080 no
H(91) C(9) 1.080 no
H(101) C(10) 1.080 no
H(111) C(11) 1.080 no
H(121) C(12) 1.080 no
H(131) C(13) 1.080 no
H(3) C(3) 1.080 no
H(92) C(9) 1.080 no
H(102) C(10) 1.080 no
H(112) C(11) 1.080 no
H(122) C(12) 1.080 no
H(132) C(13) 1.080 no
H(2) C(2) 1.080 no
