#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004866.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_2004866
loop_
_publ_author_name
'Caracelli, I.'
'Stamato, F. M. L. G.'
'Mester, B.'
'Paulino, M.'
'Cerecetto, H.'
_publ_section_title
;
 A New Analogue of Nifurtimox
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1281
_journal_page_last               1282
_journal_paper_doi               10.1107/S0108270195015824
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H5 N5 O3'
_chemical_formula_weight         207.15
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.952(2)
_cell_length_b                   6.255(1)
_cell_length_c                   11.708(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     875.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       15
_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       0
_diffrn_reflns_number            1340
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        +-0.7
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    'H atoms: U~iso~ = 0.064(4)\%A^2^'
_refine_ls_number_parameters     92
_refine_ls_number_reflns         950
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(|Fₒ|)+0.0004|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0449
_reflns_number_observed          721
_reflns_number_total             1027
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1142.cif
_cod_data_source_block           cr1142a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(|F~o~|)+0.0004|F~o~|^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^2^(|F~o~|)+0.0004|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        875.3(4)
_cod_database_code               2004866
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+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_B_iso_or_equiv
O(1) 0.4421(2) 0.25 0.1122(2) 5.63(9)
O(2) 0.2731(2) 0.25 0.0469(2) 6.28(9)
O(3) 0.3725(1) 0.25 0.3227(1) 3.33(6)
N(1) 0.3408(2) 0.25 0.1247(2) 4.21(9)
N(2) 0.4677(2) 0.25 0.5401(2) 3.59(8)
N(3) 0.5048(2) 0.25 0.6525(2) 3.52(7)
N(4) 0.4365(2) 0.25 0.7451(2) 4.72(9)
N(5) 0.6190(2) 0.25 0.7968(2) 4.37(9)
C(1) 0.2966(2) 0.25 0.2374(2) 3.41(9)
C(2) 0.1908(2) 0.25 0.2736(2) 4.4(1)
C(3) 0.1992(2) 0.25 0.3934(2) 4.8(1)
C(4) 0.3090(2) 0.25 0.4203(2) 3.65(9)
C(5) 0.3618(2) 0.25 0.5299(2) 3.80(9)
C(6) 0.5100(3) 0.25 0.8280(2) 4.9(1)
C(7) 0.6117(2) 0.25 0.6850(2) 3.87(9)
H(C2) 0.1274 0.25 0.2169 ?
H(C3) 0.1388 0.25 0.4510 ?
H(C5) 0.3044 0.25 0.5876 ?
H(C6) 0.4848 0.25 0.9039 ?
H(C7) 0.6736 0.25 0.6321 ?
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(3) C(4) 104.20(10) yes
O(1) N(1) O(2) 124.7(2) yes
O(1) N(1) C(1) 118.7(2) yes
O(2) N(1) C(1) 116.6(2) yes
N(3) N(2) C(5) 114.0(2) yes
N(2) N(3) N(4) 124.4(2) yes
N(2) N(3) C(7) 125.2(2) yes
N(4) N(3) C(7) 110.4(2) yes
N(3) N(4) C(6) 100.9(2) yes
C(6) N(5) C(7) 101.8(2) yes
O(3) C(1) N(1) 115.9(2) yes
O(3) C(1) C(2) 113.7(2) yes
N(1) C(1) C(2) 130.3(2) yes
C(1) C(2) C(3) 104.4(2) yes
C(2) C(3) C(4) 107.6(2) yes
O(3) C(4) C(3) 110.1(2) yes
O(3) C(4) C(5) 120.2(2) yes
C(3) C(4) C(5) 129.7(2) yes
N(2) C(5) C(4) 121.6(2) yes
N(4) C(6) N(5) 116.5(2) yes
N(3) C(7) N(5) 110.4(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) 1.220(3) yes
O(3) C(1) 1.349(3) yes
N(1) C(1) 1.421(3) yes
N(2) C(5) 1.271(3) yes
N(3) C(7) 1.333(3) yes
N(5) C(6) 1.353(4) yes
C(1) C(2) 1.334(4) yes
C(3) C(4) 1.350(4) yes
O(2) N(1) 1.218(3) yes
O(3) C(4) 1.372(3) yes
N(2) N(3) 1.389(3) yes
N(3) N(4) 1.357(3) yes
N(4) C(6) 1.309(4) yes
N(5) C(7) 1.312(3) yes
C(2) C(3) 1.406(4) yes
C(4) C(5) 1.430(3) yes
