#------------------------------------------------------------------------------
#$Date: 2022-09-28 17:08:17 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009704.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_2009704
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_sum            'C9 H5 N O4'
_chemical_formula_weight         191.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                70.44(2)
_cell_angle_beta                 73.90(2)
_cell_angle_gamma                76.42(3)
_cell_formula_units_Z            2
_cell_length_a                   6.537(4)
_cell_length_b                   8.161(3)
_cell_length_c                   8.450(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     403.1(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4 four circle'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2107
_diffrn_reflns_theta_max         28
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'White, transparent'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1083
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1083
_reflns_observed_criterion       'F >3\sF'
_cod_data_source_file            hu1019.cif
_cod_data_source_block           hu1019_structure_1_of_2
_cod_original_cell_volume        403
_cod_original_formula_sum        'C9 H5 N1 O4'
_cod_database_code               2009704
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) -.2752(5) .1016(5) .8728(4) .039
O(7) -.5096(4) .0167(4) .7674(3) .048
O(8) .0048(5) .2167(5) .8906(4) .059
O(90) .4093(5) .4601(4) .2126(3) .049
O(91) .2815(5) .3917(4) .0273(3) .051
C(1) .1039(6) .3155(5) .3211(4) .020
C(2) -.0558(6) .2589(5) .2822(5) .037
C(3) -.2182(6) .1824(5) .4133(5) .037
C(4) -.2122(6) .1652(5) .5789(4) .032
C(5) -.0530(6) .2237(5) .6162(4) .034
C(6) .1103(6) .2993(5) .4890(5) .035
C(7) -.3559(6) .0852(5) .7460(5) .034
C(8) -.0931(6) .1843(5) .8060(5) .037
C(9) .2790(6) .3953(5) .1790(5) .034
H(6) .2355(6) .3432(5) .5181(5) ?
H(3) -.3442(6) .1379(5) .3860(5) ?
H(1N) -.3447(5) .0559(5) 1.0086(4) ?
H(2) -.0535(6) .2747(5) .1497(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(6) C(1) C(2) 122.6(4) yes
C(9) C(1) C(2) 119.6(3) yes
C(9) C(1) C(6) 117.8(3) yes
C(3) C(2) C(1) 120.3(4) yes
C(4) C(3) C(2) 117.5(3) yes
C(7) C(4) C(5) 107.5(3) yes
C(3) C(4) C(5) 121.8(3) yes
C(3) C(4) C(7) 130.6(3) yes
C(6) C(5) C(4) 121.9(3) yes
C(8) C(5) C(4) 107.9(3) yes
C(8) C(5) C(6) 130.1(4) yes
C(5) C(6) C(1) 116.0(3) yes
N(1) C(7) C(4) 106.3(3) yes
N(1) C(7) O(7) 126.2(3) yes
O(7) C(7) C(4) 127.5(5) yes
N(1) C(8) C(5) 106.0(3) yes
N(1) C(8) O(8) 124.9(3) yes
O(8) C(8) C(5) 129.0(4) yes
O(91) C(9) O(90) 124.4(3) yes
O(90) C(9) C(1) 119.3(3) yes
O(91) C(9) C(1) 116.2(3) yes
C(7) N(1) C(8) 112.2(3) yes
H(6) C(6) C(1) 122.1(2) no
H(3) C(3) C(4) 121.0(2) no
H(1N) N(1) C(7) 124.0(2) no
H(2) C(2) C(1) 119.6(2) no
C(5) C(6) H(6) 122.0(2) no
C(2) C(3) H(3) 121.5(2) no
C(8) N(1) H(1N) 123.8(2) no
H(2) C(2) C(3) 120.1(2) 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) 1.389(5) yes
C(2) C(3) 1.393(5) yes
C(3) C(4) 1.369(5) yes
C(4) C(5) 1.388(5) yes
C(5) C(6) 1.380(5) yes
C(6) C(1) 1.392(5) yes
C(7) C(4) 1.496(5) yes
C(7) N(1) 1.373(7) yes
C(7) O(7) 1.204(4) yes
C(8) C(5) 1.485(5) yes
C(8) N(1) 1.393(5) yes
C(8) O(8) 1.204(5) yes
C(9) C(1) 1.497(5) yes
C(9) O(90) 1.237(5) yes
C(9) O(91) 1.288(5) yes
H(6) C(6) 1.080 no
H(1N) N(1) 1.080 no
H(3) C(3) 1.080 no
H(2) C(2) 1.080 no
