#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/13/2001305.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_2001305
loop_
_publ_author_name
'Ramm, M.'
'Kind, J.'
'Niclas, H.-J.'
_publ_section_title
;
 Structure of 5,7-dinitro-2,1,3-benzoxadiazol-4-yl phenyl diketone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1779
_journal_page_last               1781
_journal_paper_doi               10.1107/S0108270193001659
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H6 N4 O7'
_chemical_formula_weight         342.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Enraf-Nonius Molen'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.270(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.9413(8)
_cell_length_b                   7.4340(10)
_cell_length_c                   10.686(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      10.1
_cell_volume                     696.60(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2307
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.126
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1993
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(F)²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1993
_reflns_number_total             2061
_reflns_observed_criterion       F~o~>2\s(F~o~)
_cod_data_source_file            sh1037.cif
_cod_data_source_block           sh1037_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        696.6(3)
_cod_database_code               2001305
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .8449(2) -.037 .83230(10)
O(2) 1.1334(2) .4081(3) .8902(2)
O(3) 1.0867(2) .6331(3) .7602(2)
O(4) .8251(2) .5085(2) .33670(10)
O(5) .6283(2) .3342(2) .30790(10)
O(6) .46350(10) .0985(2) .49230(10)
O(7) .73670(10) -.1159(2) .37960(10)
N(1) .7492(2) -.0355(3) .71590(10)
N(2) .9399(2) .1102(3) .8529(2)
N(3) 1.0678(2) .4787(3) .7928(2)
N(4) .7439(2) .3967(2) .37290(10)
C(1) .7224(2) .1777(2) .53710(10)
C(2) .7840(2) .1135(2) .6626(2)
C(3) .9026(2) .2044(3) .7474(2)
C(4) .9565(2) .3704(3) .7065(2)
C(5) .9036(2) .4285(3) .5874(2)
C(6) .7900(2) .3280(3) .50340(10)
C(7) .5835(2) .0858(3) .45900(10)
C(8) .6137(2) -.0417(3) .3553(2)
C(9) .4971(2) -.0714(3) .2394(2)
C(10) .5115(2) -.2195(3) .1627(2)
C(11) .4059(3) -.2455(4) .0509(2)
C(12) .2905(2) -.1235(4) .0134(2)
C(13) .2756(2) .0246(3) .0882(2)
C(14) .3778(2) .0500(3) .2028(2)
H(5) .941(2) .5350(10) .559(2)
H(10) .587(2) -.295(3) .191(2)
H(11) .424(3) -.353(5) .006(3)
H(12) .219(2) -.135(3) -.069(2)
H(13) .197(2) .110(3) .062(2)
H(14) .372(2) .151(3) .254(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
N(1) O(1) N(2) 113.30(10) yes
O(1) N(1) C(2) 104.10(10) yes
O(1) N(2) C(3) 104.0(2) yes
O(2) N(3) O(3) 125.6(2) yes
O(2) N(3) C(4) 117.4(2) yes
O(3) N(3) C(4) 117.0(2) yes
O(4) N(4) O(5) 124.90(10) yes
O(4) N(4) C(6) 117.80(10) yes
O(5) N(4) C(6) 117.3(2) yes
C(2) C(1) C(6) 114.60(10) yes
C(2) C(1) C(7) 119.30(10) yes
C(6) C(1) C(7) 125.90(10) yes
N(1) C(2) C(1) 127.6(2) yes
N(1) C(2) C(3) 109.60(10) yes
C(1) C(2) C(3) 122.8(2) yes
N(2) C(3) C(2) 109.0(2) yes
N(2) C(3) C(4) 132.9(2) yes
C(2) C(3) C(4) 118.10(10) yes
N(3) C(4) C(3) 121.00(10) yes
N(3) C(4) C(5) 119.5(2) yes
C(3) C(4) C(5) 119.5(2) yes
C(4) C(5) C(6) 120.3(2) yes
N(4) C(6) C(1) 118.90(10) yes
N(4) C(6) C(5) 116.7(2) yes
C(1) C(6) C(5) 124.40(10) yes
O(6) C(7) C(1) 119.1(2) yes
O(6) C(7) C(8) 124.2(2) yes
C(1) C(7) C(8) 116.00(10) yes
O(7) C(8) C(7) 114.20(10) yes
O(7) C(8) C(9) 125.2(2) yes
C(7) C(8) C(9) 120.60(10) yes
C(8) C(9) C(10) 118.8(2) yes
C(8) C(9) C(14) 121.1(2) yes
C(10) C(9) C(14) 120.00(10) yes
C(9) C(10) C(11) 119.5(2) yes
C(10) C(11) C(12) 120.4(2) yes
C(11) C(12) C(13) 120.6(2) yes
C(12) C(13) C(14) 119.8(2) yes
C(9) C(14) C(13) 119.7(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) N(1) 1.365(2) yes
O(1) N(2) 1.377(2) yes
O(2) N(3) 1.210(2) yes
O(3) N(3) 1.221(3) yes
O(4) N(4) 1.215(2) yes
O(5) N(4) 1.219(2) yes
O(6) C(7) 1.198(2) yes
O(7) C(8) 1.212(2) yes
N(1) C(2) 1.310(3) yes
N(2) C(3) 1.314(2) yes
N(3) C(4) 1.459(3) yes
N(4) C(6) 1.467(2) yes
C(1) C(2) 1.429(2) yes
C(1) C(6) 1.352(2) yes
C(1) C(7) 1.516(2) yes
C(2) C(3) 1.424(2) yes
C(3) C(4) 1.423(3) yes
C(4) C(5) 1.340(2) yes
C(5) C(6) 1.428(2) yes
C(7) C(8) 1.522(2) yes
C(8) C(9) 1.472(2) yes
C(9) C(10) 1.393(3) yes
C(9) C(14) 1.394(2) yes
C(10) C(11) 1.384(3) yes
C(11) C(12) 1.374(3) yes
C(12) C(13) 1.382(3) yes
C(13) C(14) 1.390(2) yes
C(5) H(5) 0.94(2) no
C(10) H(10) 0.88(2) no
C(11) H(11) 0.96(3) no
C(12) H(12) 0.98(2) no
C(13) H(13) 0.95(2) no
C(14) H(14) 0.94(2) no
