#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004742.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_2004742
loop_
_publ_author_name
'Feeder, N.'
'Jones, W.'
_publ_section_title
;
 Structures of Five \w-Phthalimidoaliphatic Carboxylic Acids
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               919
_journal_paper_doi               10.1107/S010827019501626X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H7 N O4'
_chemical_formula_weight         205.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.573(2)
_cell_length_b                   21.152(5)
_cell_length_c                   11.756(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1883.1(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3150
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       Rod
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.949
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     142
_refine_ls_number_reflns         907
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.696
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          907
_reflns_number_total             3150
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1020.cif
_cod_data_source_block           hu1020a
_cod_original_cell_volume        1883.0(10)
_cod_original_formula_sum        'C10 H7 N1 O4'
_cod_database_code               2004742
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
C(1) .029(3) .031(3) .034(4) -.001(3) .003(3) .007(3)
C(2) .041(4) .031(3) .045(4) .007(3) -.003(4) .011(3)
C(3) .053(4) .025(3) .056(5) .009(3) .015(4) .009(3)
C(4) .051(5) .033(3) .052(4) -.004(3) .012(4) -.005(3)
C(5) .046(4) .031(3) .039(3) .003(3) .005(3) .001(3)
C(6) .034(4) .020(3) .044(4) -.001(2) .002(3) .006(3)
C(7) .031(3) .026(3) .041(4) .004(3) .006(3) .001(3)
C(8) .035(4) .031(3) .049(4) -.004(3) .004(4) .006(3)
C(9) .044(4) .020(2) .050(4) .001(3) .007(4) -.001(3)
C(10) .048(4) .027(3) .070(5) -.001(3) .010(4) .001(3)
N(1) .034(3) .017(2) .049(3) -.003(2) -.002(3) .004(2)
0(7) .065(3) .036(2) .040(3) .019(2) -.015(3) .007(2)
0(8) .062(3) .042(3) .056(3) -.003(2) -.025(3) -.001(2)
0(100) .109(5) .031(3) .178(8) -.012(3) .098(6) -.007(4)
0(101) .073(4) .030(2) .072(4) -.014(2) .019(3) -.007(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .1722(7) .3691(2) .8743(5) .033(3)
O(7) .3301(7) .3796(2) 1.0414(4) .047(3)
O(8) .0274(7) .3915(2) .7065(4) .053(3)
O(100) -.0713(9) .2837(2) .9588(6) .106(5)
O(101) .0488(8) .2057(2) .8624(5) .058(3)
C(1) .1202(8) .4741(3) .8380(5) .031(3)
C(2) .0675(8) .5318(3) .7946(6) .039(4)
C(3) .1160(9) .5852(3) .8547(6) .045(4)
C(4) .2120(9) .5813(3) .9543(6) .045(4)
C(5) .2635(9) .5235(3) .9995(6) .039(3)
C(6) .2145(8) .4706(3) .9385(5) .033(4)
C(7) .2508(9) .4021(3) .9641(6) .033(3)
C(8) .0953(9) .4089(3) .7937(7) .038(4)
C(9) .1944(9) .3021(2) .8544(6) .038(3)
C(10) .0419(10) .2646(3) .8991(7) .048(4)
H(2) -.0083(8) .5351(3) .7170(6) ?
H(3) .0778(9) .6312(3) .8231(6) ?
H(4) .2482(9) .6243(3) .9980(6) ?
H(5) .3373(9) .5202(3) 1.0779(6) ?
H(91) .2054(9) .2942(2) .7639(6) ?
H(92) .3138(9) .2865(2) .8960(6) ?
H(101) -.0416(128) .1849(41) .8915(77) ?
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) 112.8(5) no
C(9) N(1) C(7) 124.3(6) no
C(9) N(1) C(8) 122.0(7) no
C(8) C(1) C(6) 108.5(6) no
C(2) C(1) C(6) 120.8(7) no
C(2) C(1) C(8) 130.8(7) no
C(3) C(2) C(1) 117.1(7) no
C(2) C(3) C(4) 121.6(7) no
C(3) C(4) C(5) 121.7(7) no
C(4) C(5) C(6) 116.0(7) no
C(1) C(6) C(7) 108.4(6) no
C(5) C(6) C(7) 128.8(7) no
C(5) C(6) C(1) 122.7(6) no
C(6) C(7) N(1) 104.6(6) no
O(7) C(7) N(1) 126.2(6) no
O(7) C(7) C(6) 129.1(7) no
C(1) C(8) N(1) 105.6(7) no
O(8) C(8) N(1) 124.9(7) no
O(8) C(8) C(1) 129.5(7) no
C(10) C(9) N(1) 111.9(6) no
C(9) C(10) O(101) 110.8(7) no
O(100) C(10) C(9) 126.1(7) no
O(100) C(10) O(101) 123.1(8) no
H(101) O(101) C(10) 108.(6) no
H(2) C(2) C(1) 121.5(5) no
C(3) C(2) H(2) 121.4(5) no
C(5) C(4) H(4) 119.2(5) no
C(3) C(4) H(4) 119.1(5) no
H(5) C(5) C(6) 122.0(4) no
H(5) C(5) C(4) 122.0(5) no
H(91) C(9) N(1) 108.7(4) no
H(92) C(9) N(1) 108.9(5) no
H(92) C(9) H(91) 109.5 no
C(10) C(9) H(91) 108.8(5) no
C(10) C(9) H(92) 108.9(5) no
H(3) C(3) C(2) 119.2(5) no
H(3) C(3) C(4) 119.2(5) no
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(9) no
C(2) C(3) 1.382(9) no
C(3) C(4) 1.380(11) no
C(4) C(5) 1.389(9) no
C(5) C(6) 1.379(8) no
C(6) C(1) 1.382(8) no
C(7) C(6) 1.505(9) no
C(7) N(1) 1.399(10) no
C(7) O(7) 1.189(9) no
C(8) C(1) 1.485(8) no
C(8) N(1) 1.396(10) no
C(8) O(8) 1.204(9) no
C(9) N(1) 1.445(8) no
C(9) C(10) 1.497(11) no
C(10) O(100) 1.179(10) no
C(10) O(101) 1.320(9) no
O(101) H(101) 0.88(9) no
H(2) C(2) 1.080 no
H(4) C(4) 1.080 no
H(91) C(9) 1.080 no
H(3) C(3) 1.080 no
H(5) C(5) 1.080 no
H(92) C(9) 1.080 no
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
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.4 no
C1 C2 C3 H3 179.6 no
C1 C6 C5 C4 0.1 no
C1 C6 C5 H5 -179.9 no
C1 C6 C7 N1 -0.3 no
C1 C6 C7 O7 178.8 no
C2 C1 C8 N1 -178.5 no
C2 C1 C8 O8 2.8 no
C3 C4 C5 C6 0.7 no
C3 C4 C5 H5 -179.3 no
C5 C4 C3 C2 -0.5 no
C5 C4 C3 H3 179.4 no
C5 C6 C1 C2 -1.1 no
C5 C6 C1 C8 178.3 no
C5 C6 C7 N1 -179.7 no
C5 C6 C7 O7 -0.7 no
C6 C1 C2 C3 1.2 no
C6 C1 C2 H2 -178.9 no
C6 C1 C8 N1 2.2 no
C6 C1 C8 O8 -176.4 no
C7 C6 C1 C2 179.5 no
C7 C6 C1 C8 -1.2 no
C7 C6 C5 C4 179.5 no
C7 C6 C5 H5 -0.6 no
C7 N1 C8 C1 -2.5 no
C7 N1 C8 O8 176.3 no
C7 N1 C9 C10 98.9 no
C7 N1 C9 H91 -140.8 no
C7 N1 C9 H92 -21.6 no
C8 C1 C2 C3 -178.0 no
C8 C1 C2 H2 2.0 no
C8 N1 C7 C6 1.8 no
C8 N1 C7 O7 -177.3 no
C8 N1 C9 C10 -92.8 no
C8 N1 C9 H91 27.4 no
C8 N1 C9 H92 146.6 no
C9 N1 C7 C6 171.0 no
C9 N1 C7 O7 -8.1 no
C9 N1 C8 C1 -172.0 no
C9 N1 C8 O8 6.8 no
H2 C2 C3 C4 179.6 no
H2 C2 C3 H3 -0.3 no
H4 C4 C3 C2 179.4 no
H4 C4 C3 H3 -0.7 no
H4 C4 C5 C6 -179.3 no
H4 C4 C5 H5 0.8 no
H91 C9 C10 O100 -131.4 no
H91 C9 C10 O101 48.5 no
H92 C9 C10 O100 109.3 no
H92 C9 C10 O101 -70.8 no
H101 O101 C10 C9 178.9 no
H101 O101 C10 O100 -1.2 no
N1 C9 C10 O100 -11.2 no
N1 C9 C10 O101 168.7 no