#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003550.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_2003550
loop_
_publ_author_name
'Adatia, T.'
'Barjesteh, H.'
'Charalambous, J.'
'Choi, N.'
'McPartlin, M.'
_publ_section_title
;
 3-Acetylamino-1,4-benzoquinone 4-Oxime
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1187
_journal_page_last               1189
_journal_paper_doi               10.1107/S0108270194012837
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H8 N2 O3'
_chemical_formula_sum            'C8 H8 N2 O3'
_chemical_formula_weight         180.16
_space_group_IT_number           14
_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           'SHELX86 (Sheldrick, 1985)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.39(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.652(3)
_cell_length_b                   12.754(3)
_cell_length_c                   3.841(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     813.4(5)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.001
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1684
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_description       needle-like
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3
_refine_diff_density_min         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     79
_refine_ls_number_reflns         548
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0545
_reflns_number_observed          548
_reflns_number_total             1341
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1105.cif
_cod_data_source_block           ha1105a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003550
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .1333(2) .6175(3) -.4465(13) .059(3)
O(2) .0963(2) 1.0774(3) -.0783(13) .058(3)
O(3) .3630(2) .7528(3) .2234(13) .054(3)
N(1) .2920(2) .8976(3) .0772(12) .032(3)
N(2) .1632(3) 1.0167(4) -.0211(15) .041(3)
C(1) .1524(3) .9219(4) -.1408(15) .030(1)
C(2) .0788(3) .8823(4) -.3181(18) .041(2)
C(3) .0734(3) .7819(4) -.4186(17) .040(2)
C(4) .1406(4) .7099(5) -.3545(18) .040(2)
C(5) .2142(3) .7503(5) -.1840(16) .037(2)
C(6) .2212(3) .8508(4) -.0862(16) .030(1)
C(7) .3572(3) .8484(4) .2245(17) .032(1)
C(8) .4216(3) .9176(5) .3818(17) .044(2)
H(1)n .2691 .9560 .0544 ?
H(2)o .0759 1.1020 .0905 ?
H(2) .0415 .9298 -.3352 ?
H(3) .0206 .7631 -.5386 ?
H(5) .2593 .7060 -.1288 ?
H(8a) .4521 .8733 .5620 ?
H(8b) .4581 .9504 .2347 ?
H(8c) .4032 .9670 .5279 ?
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(6) 127.4(5) yes
C(2) C(1) N(2) 125.4(5) yes
C(6) C(1) C(2) 118.5(5) yes
C(4) C(3) C(2) 121.4(5) yes
C(5) C(4) O(1) 122.3(5) yes
C(6) C(5) C(4) 121.5(5) yes
C(5) C(6) N(1) 125.1(5) yes
N(1) C(7) O(3) 121.8(5) yes
C(8) C(7) N(1) 115.5(5) yes
C(1) N(2) O(2) 112.5(4) yes
C(6) C(1) N(2) 116.1(5) yes
C(3) C(2) C(1) 120.3(5) yes
C(3) C(4) O(1) 119.8(5) yes
C(5) C(4) C(3) 118.0(5) yes
C(1) C(6) N(1) 114.6(5) yes
C(5) C(6) C(1) 120.2(5) yes
C(8) C(7) O(3) 122.8(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(4) 1.234(7) yes
O(3) C(7) 1.222(7) yes
N(1) C(7) 1.341(7) yes
C(1) C(2) 1.446(8) yes
C(2) C(3) 1.339(8) yes
C(4) C(5) 1.440(8) yes
C(7) C(8) 1.482(8) yes
O(2) N(2) 1.361(6) yes
N(1) C(6) 1.424(7) yes
N(2) C(1) 1.301(7) yes
C(1) C(6) 1.462(7) yes
C(3) C(4) 1.453(8) yes
C(5) C(6) 1.339(8) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(1) O(1) 3.13 4_554 no
C(8) O(1) 3.15 4_554 no
C(8) C(8) 2.93 3_676 no
Hn(1) O(1) 2.68 4_554 no
H2(C8) O(1) 2.80 4_554 no
H3(C8) O(1) 2.61 4_555 no
H(2) O(2) 2.89 3_575 no
O(3) O(2) 2.68 4_545 no
N(2) O(3) 3.26 4_555 no
Ho(2) O(3) 2.27 4_555 no
H(3) O(3) 2.89 2_575 no
Ho(2) C(2) 2.79 3_575 no
H2(C8) C(8) 2.93 3_676 no
