#------------------------------------------------------------------------------
#$Date: 2022-09-28 17:08:17 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003728.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_2003728
loop_
_publ_author_name
'Pomés Hernández, R.'
'Duque Rodriguez, J.'
'Villena Rodriguez, R.'
'Soriano Garcia, M.'
_publ_section_title
;
 Two Cyanacrylamides
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1575
_journal_page_last               1577
_journal_paper_doi               10.1107/S0108270194000442
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Recrystallized from ethanol'
_chemical_formula_sum            'C8 H6 N2 O2'
_chemical_formula_weight         162
_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                93.86(2)
_cell_angle_beta                 97.61(2)
_cell_angle_gamma                103.52(3)
_cell_formula_units_Z            2
_cell_length_a                   9.876(3)
_cell_length_b                   10.325(4)
_cell_length_c                   3.870(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      0
_cell_volume                     378.3(8)
_diffrn_measurement_device       'Nicolet R3 four-circle'
_diffrn_measurement_method       2θ/θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            949
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       'Transparent, prismatic'
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.0
_refine_diff_density_min         -1.5
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     144
_refine_ls_number_reflns         804
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²F + 0.0001F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1020
_reflns_number_total             804
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1059.cif
_cod_data_source_block           ab1060a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^F + 0.0001F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^F +
0.0001F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        378.3(4)
_cod_database_code               2003728
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_B_iso_or_equiv
O(1) .1344(2) -.0618(2) .8938(5) 4.66(5)
O(2) .0177(2) .3532(2) .6722(7) 5.03(5)
N(1) .4865(3) .3479(3) .5816(8) 6.56(9)
N(2) .2009(3) .5009(2) .5247(6) 4.89(8)
C(1) .2227(2) .0467(2) .7854(6) 3.56(5)
C(2) .3412(3) .0121(3) .7218(7) 4.42(1)
C(3) .3283(3) -.1211(3) .7964(7) 4.70(9)
C(4) .2034(3) -.1607(3) .8969(7) 4.50(1)
C(5) .1657(3) .1606(3) .7498(6) 3.69(7)
C(6) .2272(2) .2831(3) .6709(6) 3.62(7)
C(7) .1407(3) .3833(3) .6227(6) 3.80(9)
C(8) .3702(3) .3182(3) .6196(7) 4.39(1)
H(1) .289(3) .517(3) .481(7) ?
H(2) .417(3) .061(3) .648(7) ?
H(3) .394(3) -.172(3) .758(8) ?
H(4) .152(3) -.242(4) .970(1) ?
H(5) .072(3) .146(2) .787(6) ?
H(6) .147(3) .560(3) .492(7) ?
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(1) O(1) C(4) 106.1(2) yes
O(1) C(1) C(2) 108.5(2) yes
C(1) C(2) C(3) 107.6(2) yes
O(1) C(4) C(3) 111.4(3) yes
C(7) C(6) C(8) 119.2(2) yes
O(2) C(7) C(6) 118.9(2) yes
N(1) C(8) C(6) 179.1(3) yes
O(1) C(1) C(5) 114.7(2) yes
C(2) C(1) C(5) 136.5(2) yes
C(2) C(3) C(4) 106.2(2) yes
C(1) C(5) C(6) 129.2(2) yes
C(5) C(6) C(8) 121.9(3) yes
N(2) C(7) C(6) 118.0(2) yes
O(2) C(7) N(2) 122.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.377(3) yes
O(1) C(4) 1.353(3) yes
O(2) C(7) 1.226(3) yes
N(1) C(8) 1.150(3) yes
N(2) C(7) 1.325(3) yes
C(1) C(2) 1.348(3) yes
C(1) C(5) 1.425(4) yes
C(2) C(3) 1.405(4) yes
C(3) C(4) 1.324(4) yes
C(5) C(6) 1.343(4) yes
C(6) C(7) 1.494(4) yes
C(6) C(8) 1.418(4) yes
N(2) H(1) .89(3) no
C(2) H(2) .89(3) no
C(3) H(3) .95(3) no
C(4) H(4) .96(4) no
C(5) H(5) .93(3) no
N(2) H(6) .90(3) 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
O(1) C(1) C(2) C(3) -0.8(3) yes
O(1) C(1) C(5) C(6) 175.5(2) yes
O(1) C(4) C(3) C(2) -0.2(3) yes
O(2) C(7) N(2) H(1) -177(2) no
O(2) C(7) C(6) C(5) 3.3(4) yes
N(1) C(8) C(6) C(5) -121.9(3) yes
N(2) C(7) C(6) C(5) -176.1(2) yes
C(1) O(1) C(4) H(4) 179(2) no
C(1) C(2) C(3) H(3) 175(2) no
C(1) C(5) C(6) C(8) -2.2(4) yes
C(2) C(1) C(5) H(5) 171(2) no
C(3) C(2) C(1) C(5) -176.4(3) yes
O(1) C(1) C(2) H(2) 180(2) no
O(1) C(1) C(5) H(5) -5(2) no
O(1) C(4) C(3) H(3) -175(2) no
O(2) C(7) N(2) H(6) 0(2) no
O(2) C(7) C(6) C(8) -179.0(2) yes
N(1) C(8) C(6) C(7) 61(17) yes
N(2) C(7) C(6) C(8) 1.6(3) yes
C(1) C(2) C(3) C(4) 0.6(3) yes
C(1) C(5) C(6) C(7) 175.5(2) yes
C(2) C(1) C(5) C(6) -9.1(5) yes
C(2) C(3) C(4) H(4) 179(3) no
C(4) O(1) C(1) C(5) 177.3(2) yes
