#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/04/2000478.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_2000478
loop_
_publ_author_name
'Okabe, N.'
'Kisaichi, H.'
_publ_section_title
;
 Structure of phenylazocarboxamide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2047
_journal_page_last               2049
_journal_paper_doi               10.1107/S0108270192003081
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C7 H7 N3 O'
_chemical_formula_weight         149.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.42(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.187(3)
_cell_length_b                   14.362(5)
_cell_length_c                   19.845(4)
_cell_volume                     1475.7(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      1.341
_exptl_crystal_F_000             624
_cod_data_source_file            as0594.cif
_cod_data_source_block           as0594a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1476.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H7 N3 O1'
_cod_database_code               2000478
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .6614(4) -.0181(2) .57870(10)
O(1') .8515(4) .1753(2) .47600(10)
N(1) .6221(4) .1162(2) .66640(10)
N(1') .9297(5) .3250(2) .54960(10)
N(2) .8390(4) .1063(2) .64430(10)
N(2') .7030(4) .3116(2) .52800(10)
N(3) 1.0945(4) .0032(2) .59130(10)
N(3') .4272(4) .1934(2) .49370(10)
C(1) .6000(5) .1961(2) .7088(2)
C(1') .9738(6) .4145(2) .5797(2)
C(2) .7709(6) .2704(3) .7099(2)
C(2') .8112(6) .4900(3) .5677(2)
C(3) .7363(6) .3437(3) .7530(2)
C(3') .8754(7) .5742(3) .5976(2)
C(4) .5379(7) .3428(3) .7963(2)
C(4') 1.0934(7) .5823(3) .6405(2)
C(5) .3661(6) .2690(3) .7952(2)
C(5') 1.2517(6) .5069(3) .6532(2)
C(6) .3934(6) .1961(3) .7502(2)
C(6') 1.1955(6) .4228(3) .6216(2)
C(7) .8520(6) .0235(2) .6010(2)
C(7') .6734(6) .2194(2) .4964(2)
H(2) .9153 .2602 .6783
H(2') .6359 .4775 .5323
H(3) .8644 .4010 .7501
H(3A) 1.2320 .0357 .6132
H(3B) 1.1412 -.0521 .5646
H(3') .7659 .6294 .5792
H(3A') .2894 .2338 .5151
H(3B') .3737 .1343 .4705
H(4) .4890 .3939 .8317
H(4') 1.1369 .6503 .6482
H(5) .1719 .2680 .8260
H(5') 1.4495 .5305 .6828
H(6) .2927 .1384 .7519
H(6') 1.3107 .3599 .6335
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(2) N(1) C(1) 114.0(3)
N(2') N(1') C(1') 114.1(3)
N(1) N(2) C(7) 111.9(2)
N(1') N(2') C(7') 111.1(3)
N(1) C(1) C(2) 123.5(3)
N(1) C(1) C(6) 116.1(3)
C(2) C(1) C(6) 120.4(3)
N(1') C(1') C(2') 123.5(3)
N(1') C(1') C(6') 115.8(3)
C(2') C(1') C(6') 120.7(3)
C(1) C(2) C(3) 119.5(3)
C(1') C(2') C(3') 118.9(3)
C(2) C(3) C(4) 120.7(3)
C(2') C(3') C(4') 120.5(3)
C(3) C(4) C(5) 120.1(3)
C(3') C(4') C(5') 120.4(4)
C(4) C(5) C(6) 119.8(3)
C(4') C(5') C(6') 119.8(3)
C(1) C(6) C(5) 119.5(3)
C(1') C(6') C(5') 119.5(3)
O(1) C(7) N(2) 123.1(3)
O(1) C(7) N(3) 126.9(3)
N(2) C(7) N(3) 110.0(3)
O(1') C(7') N(2') 123.5(3)
O(1') C(7') N(3') 126.3(3)
N(2') C(7') N(3') 110.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(7) 1.216(3)
O(1') C(7') 1.210(4)
N(1) N(2) 1.240(3)
N(1) C(1) 1.431(4)
N(1') N(2') 1.243(3)
N(1') C(1') 1.430(4)
N(2) C(7) 1.471(4)
N(2') C(7') 1.470(4)
N(3) C(7) 1.317(4)
N(3') C(7') 1.328(4)
C(1) C(2) 1.388(4)
C(1) C(6) 1.388(4)
C(1') C(2') 1.386(5)
C(1') C(6') 1.384(4)
C(2) C(3) 1.373(5)
C(2') C(3') 1.379(5)
C(3) C(4) 1.380(5)
C(3') C(4') 1.379(5)
C(4) C(5) 1.383(5)
C(4') C(5') 1.373(5)
C(5) C(6) 1.389(5)
C(5') C(6') 1.384(5)
