#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001557.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_2001557
loop_
_publ_author_name
'Garcia, J. G.'
'Enas, J. D.'
'Chang, E.'
'Fronczek, F. R.'
_publ_section_title
;
 Structure of 2-ethyl-2-nitroindan-1,3-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1401
_journal_page_last               1402
_journal_paper_doi               10.1107/S0108270193000976
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H9 N O4'
_chemical_formula_weight         219.2
_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                 116.275(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.9862(5)
_cell_length_b                   6.4062(5)
_cell_length_c                   14.0857(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1050.75(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2445
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.86
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       'Lath fragment'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       86.E5(4)
_refine_ls_extinction_method     (1+gI)^-1^
_refine_ls_goodness_of_fit_obs   2.565
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1685
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1685
_reflns_number_total             2152
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1038.cif
_cod_data_source_block           hh1038a_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F^2^[\s^2^(I) +
(0.02F^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1050.7(3)
_cod_database_code               2001557
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .62610(10) .6607(2) .44720(10)
O2 .84130(10) .0411(2) .56066(9)
O3 .82330(10) .4696(3) .67620(10)
O4 .67310(10) .3341(4) .67240(10)
N .73280(10) .3784(3) .63100(10)
C1 .69080(10) .5212(3) .45630(10)
C2 .77410(10) .5042(3) .41180(10)
C3 .7933(2) .6440(3) .34620(10)
C4 .8762(2) .5912(4) .31420(10)
C5 .93740(10) .4071(4) .34600(10)
C6 .91920(10) .2695(3) .41130(10)
C7 .83600(10) .3201(3) .44420(10)
C8 .80090(10) .2010(3) .51420(10)
C9 .69810(10) .3162(3) .51760(10)
C10 .58810(10) .1902(3) .47210(10)
C11 .5439(2) .1452(3) .3559(2)
H3 .7500(10) .774(3) .3210(10)
H4 .890(2) .680(3) .2670(10)
H5 .996(2) .376(3) .3220(10)
H6 .9640(10) .147(3) .4340(10)
H10a .530(2) .274(3) .4830(10)
H10b .603(2) .064(3) .5130(10)
H11a .476(2) .049(4) .334(2)
H11b .522(2) .285(4) .318(2)
H11c .600(2) .075(4) .336(2)
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
O3 N O4 123.2(2) yes
C7 C8 C9 107.50(10) yes
C1 C9 C8 103.20(10) yes
C2 C1 C9 107.30(10) yes
N C9 C10 111.8(2) yes
C9 C10 C11 113.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.194(2) yes
O2 C8 1.204(2) yes
O3 N 1.211(2) yes
O4 N 1.194(3) yes
N C9 1.509(2) yes
C1 C2 1.475(3) yes
C1 C9 1.551(2) yes
C2 C3 1.387(3) yes
C2 C7 1.386(2) yes
C3 C4 1.380(3) yes
C4 C5 1.381(3) yes
C5 C6 1.369(3) yes
C6 C7 1.390(3) yes
C7 C8 1.469(3) yes
C8 C9 1.545(2) yes
C9 C10 1.514(2) yes
C10 C11 1.504(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 85847433
