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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/97/2009705.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_2009705
loop_
_publ_author_name
'Feeder, N.'
'Jones, W.'
_publ_section_title
;
 Trimellitimide (C₉H₅NO₄) and N-ethyltrimellitimide
 (C₁₁H₉NO₄)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              824
_journal_page_last               827
_journal_paper_doi               10.1107/S0108270193010893
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C11 H9 N1 O4'
_chemical_formula_sum            'C11 H9 N O4'
_chemical_formula_weight         219.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.59(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.0780(10)
_cell_length_b                   37.909(7)
_cell_length_c                   5.1840(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     993.2(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4 four circle'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2152
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3234
_diffrn_reflns_theta_max         30
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'White, transparent'
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1102
_refine_ls_R_factor_obs          0.099
_refine_ls_shift/esd_max         0.256
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          1102
_reflns_number_total             2890
_reflns_observed_criterion       'F >6\sF'
_cod_data_source_file            hu1019.cif
_cod_data_source_block           hu1019_structure_2_of_2
_cod_original_cell_volume        993
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H9 N1 O4'
_cod_database_code               2009705
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-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
N(1) .333(2) .1654(2) .395(2) .052
O(7) .003(2) .1431(2) .6191(18) .070
O(8) .655(2) .1710(2) .109(2) .070
O(90) .2876(18) .0063(2) -.2769(17) .059
O(91) .6206(17) .0402(2) -.3719(17) .055
C(1) .346(2) .0619(3) -.060(2) .036
C(2) .147(2) .0532(3) .097(2) .048
C(3) .073(3) .0774(3) .275(2) .048
C(4) .195(2) .1105(3) .289(2) .041
C(5) .393(2) .1182(3) .136(2) .041
C(6) .484(2) .0940(3) -.041(2) .041
C(7) .154(3) .1396(3) .457(2) .045
C(8) .491(3) .1540(3) .199(2) .048
C(9) .422(2) .0344(3) -.248(2) .040
C(10) .354(3) .1998(3) .516(3) .066
C(11) .205(4) .2276(4) .355(3) .088
H(2) .051(2) .0278(3) .078(2) ?
H(6) .646(2) .0999(3) -.155(2) ?
H(3) -.077(3) .0710(3) .402(2) ?
H(101) .276(3) .1983(3) .702(3) ?
H(102) .560(3) .2072(3) .542(3) ?
H(111) .227(4) .2527(4) .453(3) ?
H(112) -.002(4) .2205(4) .328(3) ?
H(113) .282(4) .2294(4) .169(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(6) C(1) C(2) 123.2(11) yes
C(9) C(1) C(2) 117.3(11) yes
C(9) C(1) C(6) 119.4(11) yes
C(3) C(2) C(1) 119.5(12) yes
C(4) C(3) C(2) 118.9(12) yes
C(7) C(4) C(5) 110.4(12) yes
C(3) C(4) C(5) 120.4(11) yes
C(3) C(4) C(7) 129.2(12) yes
C(6) C(5) C(4) 123.2(12) yes
C(8) C(5) C(4) 108.5(11) yes
C(8) C(5) C(6) 128.3(12) yes
C(5) C(6) C(1) 114.6(12) yes
N(1) C(7) C(4) 105.2(11) yes
N(1) C(7) O(7) 124.0(12) yes
O(7) C(7) C(4) 130.7(13) yes
N(1) C(8) C(5) 103.8(12) yes
N(1) C(8) O(8) 125.6(13) yes
O(8) C(8) C(5) 130.5(13) yes
O(90) C(9) C(1) 119.4(12) yes
O(91) C(9) C(1) 118.2(11) yes
O(91) C(9) O(90) 122.4(12) yes
C(11) C(10) N(1) 112.4(13) yes
C(7) N(1) C(8) 112.1(11) yes
C(10) N(1) C(8) 124.1(13) yes
C(10) N(1) C(7) 123.8(12) yes
C(1) C(2) H(2) 120.2(6) no
H(6) C(6) C(1) 122.7(6) no
H(3) C(3) C(2) 120.8(7) no
H(102) C(10) N(1) 108.8(8) no
C(11) C(10) H(101) 108.8(9) no
C(11) C(10) H(102) 108.6(10) no
H(112) C(11) C(10) 109.4(10) no
H(113) C(11) C(10) 109.5(9) no
H(113) C(11) H(102) 109.5 no
C(3) C(2) H(2) 120.2(7) no
C(5) C(6) H(6) 122.7(7) no
H(3) C(3) C(4) 120.3(7) no
H(102) C(10) H(101) 109.5 no
H(101) C(10) N(1) 108.7(8) no
H(111) C(11) C(10) 109.6(8) no
H(112) C(11) H(111) 109.5 no
H(113) C(11) H(111) 109.5 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) 1.399(15) yes
C(2) C(3) 1.378(16) yes
C(3) C(4) 1.398(16) yes
C(4) C(5) 1.370(16) yes
C(5) C(6) 1.406(15) yes
C(6) C(1) 1.403(15) yes
C(7) C(4) 1.435(15) yes
C(7) N(1) 1.394(15) yes
C(7) O(7) 1.198(14) yes
C(8) C(5) 1.473(16) yes
C(8) N(1) 1.423(15) yes
C(8) O(8) 1.185(15) yes
C(9) C(1) 1.503(15) yes
C(9) O(90) 1.264(13) yes
C(9) O(91) 1.266(16) yes
N(1) C(10) 1.444(14) yes
C(10) C(11) 1.50(2) yes
H(2) C(2) 1.080 no
H(6) C(6) 1.080 no
H(101) C(10) 1.080 no
H(111) C(11) 1.080 no
H(113) C(11) 1.080 no
H(3) C(3) 1.080 no
H(102) C(10) 1.080 no
H(112) C(11) 1.080 no
